Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:51 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 110 33 9 10328 1663 255 Max 111 34 10 10341 1693 264 Sum 3993 1201 349 372155 60389 9341 bravais-lattice index = 14 lattice parameter (alat) = 8.8194 a.u. unit-cell volume = 1341.8233 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 8.819351 celldm(2)= 1.000000 celldm(3)= 1.956075 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.956075 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511228 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) V 13.00 50.94150 V( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9780373 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9780373 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9780373 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9780373 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9780373 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9780373 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9780373 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9780373 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1704093), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1704093), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1704093), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1704093), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1704093), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1704093), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1704093), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1704093), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1704093), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1704093), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 372155 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 60389 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 434, 180) NL pseudopotentials 1.23 Mb ( 217, 372) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.08 Mb ( 10337) G-vector shells 0.04 Mb ( 4684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.77 Mb ( 434, 720) Each subspace H/S matrix 0.49 Mb ( 180, 180) Each matrix 2.04 Mb ( 372, 2, 180) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 149.99486, renormalised to 150.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.7 secs total energy = -1239.94492384 Ry Harris-Foulkes estimate = -1245.45921643 Ry estimated scf accuracy < 7.20555676 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 4.1 total cpu time spent up to now is 48.7 secs total energy = -1237.82775560 Ry Harris-Foulkes estimate = -1249.31397976 Ry estimated scf accuracy < 32.65874384 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 5.1 total cpu time spent up to now is 74.3 secs total energy = -1242.90408502 Ry Harris-Foulkes estimate = -1245.32583690 Ry estimated scf accuracy < 11.63228817 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -1244.03281669 Ry Harris-Foulkes estimate = -1244.12553581 Ry estimated scf accuracy < 0.31958810 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 7.1 total cpu time spent up to now is 114.7 secs total energy = -1244.06517185 Ry Harris-Foulkes estimate = -1244.10682031 Ry estimated scf accuracy < 0.14240316 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-05, avg # of iterations = 1.4 total cpu time spent up to now is 126.4 secs total energy = -1244.05506808 Ry Harris-Foulkes estimate = -1244.07535925 Ry estimated scf accuracy < 0.04206950 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 4.5 total cpu time spent up to now is 149.9 secs total energy = -1244.07303824 Ry Harris-Foulkes estimate = -1244.07834074 Ry estimated scf accuracy < 0.01915646 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 1.0 total cpu time spent up to now is 161.1 secs total energy = -1244.07121803 Ry Harris-Foulkes estimate = -1244.07384145 Ry estimated scf accuracy < 0.00721635 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 179.7 secs total energy = -1244.07344893 Ry Harris-Foulkes estimate = -1244.07399775 Ry estimated scf accuracy < 0.00104525 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 4.3 total cpu time spent up to now is 200.9 secs total energy = -1244.07373276 Ry Harris-Foulkes estimate = -1244.07386798 Ry estimated scf accuracy < 0.00034278 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 1.1 total cpu time spent up to now is 212.1 secs total energy = -1244.07375355 Ry Harris-Foulkes estimate = -1244.07376761 Ry estimated scf accuracy < 0.00003855 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 235.8 secs total energy = -1244.07378931 Ry Harris-Foulkes estimate = -1244.07380220 Ry estimated scf accuracy < 0.00003636 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 246.9 secs total energy = -1244.07378911 Ry Harris-Foulkes estimate = -1244.07379173 Ry estimated scf accuracy < 0.00000699 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 4.0 total cpu time spent up to now is 269.3 secs total energy = -1244.07379424 Ry Harris-Foulkes estimate = -1244.07379465 Ry estimated scf accuracy < 0.00000344 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 280.4 secs total energy = -1244.07379390 Ry Harris-Foulkes estimate = -1244.07379427 Ry estimated scf accuracy < 0.00000225 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.2 total cpu time spent up to now is 291.9 secs total energy = -1244.07379385 Ry Harris-Foulkes estimate = -1244.07379398 Ry estimated scf accuracy < 0.00000084 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 1.7 total cpu time spent up to now is 303.8 secs total energy = -1244.07379380 Ry Harris-Foulkes estimate = -1244.07379388 Ry estimated scf accuracy < 0.00000046 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 5.2 total cpu time spent up to now is 322.3 secs total energy = -1244.07379389 Ry Harris-Foulkes estimate = -1244.07379390 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.5 total cpu time spent up to now is 338.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7555 PWs) bands (ev): -56.5036 -56.5036 -56.4977 -56.4977 -56.4931 -56.4931 -56.4872 -56.4872 -51.7986 -51.7986 -51.7986 -51.7986 -29.4781 -29.4781 -29.4412 -29.4412 -29.4336 -29.4336 -29.3959 -29.3959 -26.2451 -26.2451 -26.2434 -26.2434 -25.4968 -25.4968 -25.4953 -25.4953 -25.2876 -25.2876 -25.2864 -25.2864 -21.1012 -21.1012 -21.0133 -21.0133 -20.9278 -20.9278 -20.8797 -20.8797 -20.8714 -20.8714 -20.7828 -20.7828 -20.7253 -20.7253 -20.6669 -20.6669 -7.9934 -7.9934 -7.2531 -7.2531 -6.9886 -6.9886 -6.7040 -6.7040 -6.6506 -6.6506 -6.5514 -6.5514 -6.5507 -6.5507 -6.4908 -6.4908 -6.1716 -6.1716 -6.0162 -6.0162 -5.9507 -5.9507 -5.6840 -5.6840 4.0925 4.0925 4.5685 4.5685 5.0370 5.0370 5.1736 5.1736 5.2547 5.2547 5.9491 5.9491 5.9651 5.9651 6.0017 6.0017 6.0720 6.0720 6.0724 6.0724 6.1323 6.1323 6.1919 6.1919 6.2168 6.2168 6.4830 6.4830 6.6610 6.6610 6.7219 6.7219 6.9379 6.9379 6.9664 6.9664 7.0617 7.0617 7.7665 7.7665 7.9443 7.9443 8.1610 8.1610 8.1724 8.1724 8.3273 8.3273 8.3641 8.3641 8.4621 8.4621 8.8210 8.8210 8.8433 8.8433 8.8868 8.8868 9.0630 9.0630 9.2254 9.2254 9.2438 9.2438 9.4357 9.4357 9.6450 9.6450 9.6804 9.6804 10.2696 10.2696 13.0058 13.0058 13.1055 13.1055 13.6304 13.6304 13.6712 13.6712 13.7183 13.7183 13.7282 13.7282 13.8787 13.8787 13.9151 13.9151 14.4381 14.4381 14.5443 14.5443 14.6074 14.6074 14.6176 14.6176 15.1381 15.1381 15.2777 15.2777 15.3543 15.3543 15.3715 15.3715 15.8401 15.8401 16.5221 16.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1704 ( 7522 PWs) bands (ev): -56.5026 -56.5026 -56.4999 -56.4999 -56.4908 -56.4908 -56.4881 -56.4881 -51.7986 -51.7986 -51.7985 -51.7985 -29.4730 -29.4730 -29.4586 -29.4586 -29.4159 -29.4159 -29.4011 -29.4011 -26.2447 -26.2447 -26.2438 -26.2438 -25.4964 -25.4964 -25.4956 -25.4956 -25.2873 -25.2873 -25.2867 -25.2867 -21.0816 -21.0816 -21.0389 -21.0389 -20.9167 -20.9167 -20.8901 -20.8901 -20.8509 -20.8509 -20.8045 -20.8045 -20.7072 -20.7072 -20.6789 -20.6789 -7.8597 -7.8597 -7.5211 -7.5211 -6.9185 -6.9185 -6.7733 -6.7733 -6.6254 -6.6254 -6.6211 -6.6211 -6.4136 -6.4136 -6.3780 -6.3780 -6.1715 -6.1715 -6.0842 -6.0842 -5.8870 -5.8870 -5.7492 -5.7492 4.2831 4.2831 4.6600 4.6600 4.7945 4.7945 4.9056 4.9056 5.3836 5.3836 5.7415 5.7415 5.8058 5.8058 5.9230 5.9230 5.9241 5.9241 5.9546 5.9546 6.2687 6.2687 6.2780 6.2780 6.3433 6.3433 6.5865 6.5865 6.5930 6.5930 6.6839 6.6839 7.0779 7.0779 7.4855 7.4855 7.5992 7.5992 7.6891 7.6891 7.7484 7.7484 8.1150 8.1150 8.1456 8.1456 8.2977 8.2977 8.3696 8.3696 8.5471 8.5471 8.6866 8.6866 8.8941 8.8941 8.9485 8.9485 8.9726 8.9726 8.9906 8.9906 9.0761 9.0761 9.4294 9.4294 9.4771 9.4771 9.8695 9.8695 10.1864 10.1864 13.1734 13.1734 13.3014 13.3014 13.5793 13.5793 13.6386 13.6386 13.7188 13.7188 13.7240 13.7240 13.8207 13.8207 14.1518 14.1518 14.2234 14.2234 14.4660 14.4660 14.4692 14.4692 14.7690 14.7690 14.8126 14.8126 15.1820 15.1820 15.4658 15.4658 15.4771 15.4771 16.0454 16.0454 16.3955 16.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1603 0.1603 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 7555 PWs) bands (ev): -56.5032 -56.5032 -56.4981 -56.4981 -56.4927 -56.4927 -56.4875 -56.4875 -51.7986 -51.7986 -51.7985 -51.7985 -29.4754 -29.4754 -29.4380 -29.4380 -29.4370 -29.4370 -29.3987 -29.3987 -26.2451 -26.2451 -26.2437 -26.2437 -25.4967 -25.4967 -25.4954 -25.4954 -25.2876 -25.2876 -25.2865 -25.2865 -21.0979 -21.0979 -21.0249 -21.0249 -20.9105 -20.9105 -20.8811 -20.8811 -20.8581 -20.8581 -20.7839 -20.7839 -20.7384 -20.7384 -20.6777 -20.6777 -7.8859 -7.8859 -7.2044 -7.2044 -6.9929 -6.9929 -6.7724 -6.7724 -6.7309 -6.7309 -6.6648 -6.6648 -6.4655 -6.4655 -6.3662 -6.3662 -6.1986 -6.1986 -6.0310 -6.0310 -5.9748 -5.9748 -5.7576 -5.7576 4.3107 4.3107 4.7063 4.7063 5.1660 5.1660 5.2139 5.2139 5.4318 5.4318 5.6319 5.6319 5.7472 5.7472 5.8801 5.8801 6.0374 6.0374 6.2325 6.2325 6.2372 6.2372 6.2951 6.2951 6.3403 6.3403 6.3693 6.3693 6.6387 6.6387 6.6751 6.6751 7.0016 7.0016 7.0946 7.0946 7.2428 7.2428 7.6675 7.6675 7.8833 7.8833 8.1368 8.1368 8.1620 8.1620 8.3236 8.3236 8.3965 8.3965 8.4984 8.4984 8.7215 8.7215 8.7514 8.7514 8.8145 8.8145 8.9321 8.9321 9.1875 9.1875 9.3077 9.3077 9.3413 9.3413 9.3571 9.3571 9.4902 9.4902 10.1584 10.1584 13.1947 13.1947 13.2248 13.2248 13.4784 13.4784 13.5021 13.5021 13.7452 13.7452 13.8382 13.8382 13.9879 13.9879 14.0318 14.0318 14.5168 14.5168 14.5954 14.5954 14.6699 14.6699 14.8751 14.8751 14.9115 14.9115 15.3204 15.3204 15.3831 15.3831 15.5828 15.5828 15.8967 15.8967 16.2551 16.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1704 ( 7537 PWs) bands (ev): -56.5022 -56.5022 -56.4999 -56.4999 -56.4908 -56.4908 -56.4885 -56.4885 -51.7986 -51.7986 -51.7986 -51.7986 -29.4712 -29.4712 -29.4564 -29.4564 -29.4183 -29.4183 -29.4032 -29.4032 -26.2447 -26.2447 -26.2440 -26.2440 -25.4964 -25.4964 -25.4957 -25.4957 -25.2873 -25.2873 -25.2868 -25.2868 -21.0834 -21.0834 -21.0380 -21.0380 -20.9087 -20.9087 -20.8868 -20.8868 -20.8452 -20.8452 -20.8018 -20.8018 -20.7192 -20.7192 -20.6898 -20.6898 -7.7584 -7.7584 -7.4416 -7.4416 -6.9372 -6.9372 -6.8265 -6.8265 -6.7251 -6.7251 -6.6512 -6.6512 -6.4174 -6.4174 -6.2735 -6.2735 -6.2135 -6.2135 -6.0504 -6.0504 -5.9349 -5.9349 -5.8124 -5.8124 4.4782 4.4782 4.8030 4.8030 4.9020 4.9020 5.0420 5.0420 5.5253 5.5253 5.5483 5.5483 5.6703 5.6703 5.7529 5.7529 5.9982 5.9982 6.0373 6.0373 6.1258 6.1258 6.2525 6.2525 6.4214 6.4214 6.5115 6.5115 6.8378 6.8378 6.9164 6.9164 7.0425 7.0425 7.4152 7.4152 7.6412 7.6412 7.8189 7.8189 7.8585 7.8585 7.9709 7.9709 8.0109 8.0109 8.2242 8.2242 8.3560 8.3560 8.5701 8.5701 8.6186 8.6186 8.6415 8.6415 8.8418 8.8418 8.8972 8.8972 8.9373 8.9373 9.0078 9.0078 9.3212 9.3212 9.3570 9.3570 9.8363 9.8363 10.0799 10.0799 13.3461 13.3461 13.4090 13.4090 13.4858 13.4858 13.6493 13.6493 13.6717 13.6717 13.7986 13.7986 14.0079 14.0079 14.0903 14.0903 14.2971 14.2971 14.4522 14.4522 14.6165 14.6165 14.7186 14.7186 14.9387 14.9387 15.2113 15.2113 15.4907 15.4907 15.6019 15.6019 16.0976 16.0976 16.3885 16.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0011 0.0011 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 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7520 PWs) bands (ev): -56.5021 -56.5021 -56.4991 -56.4991 -56.4915 -56.4915 -56.4886 -56.4886 -51.7985 -51.7985 -51.7985 -51.7985 -29.4680 -29.4680 -29.4458 -29.4458 -29.4293 -29.4293 -29.4067 -29.4067 -26.2450 -26.2450 -26.2442 -26.2442 -25.4965 -25.4965 -25.4957 -25.4957 -25.2874 -25.2874 -25.2868 -25.2868 -21.0876 -21.0876 -21.0475 -21.0475 -20.8777 -20.8777 -20.8651 -20.8651 -20.8470 -20.8470 -20.7766 -20.7766 -20.7723 -20.7723 -20.7067 -20.7067 -7.5913 -7.5913 -7.0837 -7.0837 -7.0046 -7.0046 -6.8916 -6.8916 -6.8413 -6.8413 -6.8073 -6.8073 -6.4333 -6.4333 -6.3008 -6.3008 -6.2096 -6.2096 -6.0805 -6.0805 -6.0504 -6.0504 -5.8280 -5.8280 4.8262 4.8262 5.0302 5.0302 5.3331 5.3331 5.4342 5.4342 5.5036 5.5036 5.5349 5.5349 5.7668 5.7668 5.8458 5.8458 5.8789 5.8789 5.9446 5.9446 6.0992 6.0992 6.2779 6.2779 6.4858 6.4858 6.6684 6.6684 6.7074 6.7074 6.9481 6.9481 7.0007 7.0007 7.2547 7.2547 7.2758 7.2758 7.5594 7.5594 7.7013 7.7013 8.0446 8.0446 8.0801 8.0801 8.1635 8.1635 8.2365 8.2365 8.2888 8.2888 8.3826 8.3826 8.5524 8.5524 8.7547 8.7547 8.9194 8.9194 8.9576 8.9576 9.0022 9.0022 9.3219 9.3219 9.4342 9.4342 9.5018 9.5018 9.8593 9.8593 13.2638 13.2638 13.2990 13.2990 13.4416 13.4416 13.4866 13.4866 13.6778 13.6778 13.8284 13.8284 14.2605 14.2605 14.3628 14.3628 14.5865 14.5865 14.6377 14.6377 14.8128 14.8128 15.1286 15.1286 15.2475 15.2475 15.4086 15.4086 15.4352 15.4352 15.7596 15.7596 15.9269 15.9269 16.1272 16.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9943 0.9943 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1704 ( 7537 PWs) bands (ev): -56.5015 -56.5015 -56.5000 -56.5000 -56.4907 -56.4907 -56.4892 -56.4892 -51.7985 -51.7985 -51.7985 -51.7985 -29.4662 -29.4662 -29.4525 -29.4525 -29.4225 -29.4225 -29.4087 -29.4087 -26.2448 -26.2448 -26.2444 -26.2444 -25.4965 -25.4965 -25.4958 -25.4958 -25.2873 -25.2873 -25.2869 -25.2869 -21.0857 -21.0857 -21.0370 -21.0370 -20.8976 -20.8976 -20.8767 -20.8767 -20.8261 -20.8261 -20.7891 -20.7891 -20.7499 -20.7499 -20.7189 -20.7189 -7.4825 -7.4825 -7.2344 -7.2344 -6.9984 -6.9984 -6.9484 -6.9484 -6.7939 -6.7939 -6.6795 -6.6795 -6.5547 -6.5547 -6.4240 -6.4240 -6.0932 -6.0932 -6.0812 -6.0812 -6.0053 -6.0053 -5.8225 -5.8225 4.9341 4.9341 5.1098 5.1098 5.1651 5.1651 5.2352 5.2352 5.2491 5.2491 5.4213 5.4213 5.8420 5.8420 5.9328 5.9328 5.9539 5.9539 6.0235 6.0235 6.1604 6.1604 6.2419 6.2419 6.6168 6.6168 6.8206 6.8206 6.8671 6.8671 6.9489 6.9489 7.0541 7.0541 7.3256 7.3256 7.5219 7.5219 7.6133 7.6133 7.6472 7.6472 7.9025 7.9025 7.9569 7.9569 8.0354 8.0354 8.1030 8.1030 8.1986 8.1986 8.4089 8.4089 8.5009 8.5009 8.6884 8.6884 8.8514 8.8514 8.8866 8.8866 9.0970 9.0970 9.2419 9.2419 9.3935 9.3935 9.6857 9.6857 9.8531 9.8531 13.2559 13.2559 13.4677 13.4677 13.5590 13.5590 13.6082 13.6082 13.6246 13.6246 13.8016 13.8016 14.2596 14.2596 14.3282 14.3282 14.4502 14.4502 14.6320 14.6320 14.8380 14.8380 15.0162 15.0162 15.1386 15.1386 15.2876 15.2876 15.5916 15.5916 15.7488 15.7488 15.9871 15.9871 16.0542 16.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4593 0.4593 0.0224 0.0224 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7548 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4573 -29.4573 -29.4573 -29.4573 -29.4179 -29.4179 -29.4179 -29.4179 -26.2447 -26.2447 -26.2447 -26.2447 -25.4961 -25.4961 -25.4961 -25.4961 -25.2871 -25.2871 -25.2871 -25.2871 -21.0701 -21.0701 -21.0701 -21.0701 -20.8579 -20.8579 -20.8579 -20.8579 -20.8198 -20.8198 -20.8198 -20.8198 -20.7445 -20.7445 -20.7445 -20.7445 -7.2044 -7.2044 -7.2044 -7.2044 -6.9640 -6.9640 -6.9640 -6.9640 -6.9238 -6.9238 -6.9238 -6.9238 -6.3788 -6.3788 -6.3788 -6.3788 -6.1987 -6.1987 -6.1987 -6.1987 -5.9101 -5.9101 -5.9101 -5.9101 5.2160 5.2160 5.2160 5.2160 5.5001 5.5001 5.5001 5.5001 5.5455 5.5455 5.5455 5.5455 5.6214 5.6214 5.6214 5.6214 5.7465 5.7465 5.7465 5.7465 6.5814 6.5814 6.5814 6.5814 6.7864 6.7864 6.7864 6.7864 6.9079 6.9079 6.9079 6.9079 6.9471 6.9471 6.9471 6.9471 7.2923 7.2923 7.2923 7.2923 7.5009 7.5009 7.5009 7.5009 7.7859 7.7859 7.7859 7.7859 8.3943 8.3943 8.3943 8.3943 8.6060 8.6060 8.6060 8.6060 8.6590 8.6590 8.6590 8.6590 9.1914 9.1914 9.1914 9.1914 9.2950 9.2950 9.2950 9.2950 9.5297 9.5297 9.5297 9.5297 13.3991 13.3991 13.3991 13.3991 13.4480 13.4480 13.4480 13.4480 13.5781 13.5781 13.5781 13.5781 14.5470 14.5470 14.5470 14.5470 14.6949 14.6949 14.6949 14.6949 14.9913 14.9913 14.9913 14.9913 15.4195 15.4195 15.4195 15.4195 15.7988 15.7988 15.7988 15.7988 15.8685 15.8685 15.8685 15.8685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.1726 0.1726 0.1726 0.1726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1704 ( 7530 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4625 -29.4625 -29.4517 -29.4517 -29.4233 -29.4233 -29.4128 -29.4128 -26.2448 -26.2448 -26.2446 -26.2446 -25.4965 -25.4965 -25.4958 -25.4958 -25.2873 -25.2873 -25.2870 -25.2870 -21.0864 -21.0864 -21.0369 -21.0369 -20.8948 -20.8948 -20.8699 -20.8699 -20.8012 -20.8012 -20.7834 -20.7834 -20.7618 -20.7618 -20.7506 -20.7506 -7.1464 -7.1464 -7.1421 -7.1421 -7.0375 -7.0375 -7.0363 -7.0363 -6.8428 -6.8428 -6.8037 -6.8037 -6.6066 -6.6066 -6.5505 -6.5505 -6.1506 -6.1506 -6.0804 -6.0804 -5.9640 -5.9640 -5.7941 -5.7941 5.0426 5.0426 5.0589 5.0589 5.3130 5.3130 5.3760 5.3760 5.4844 5.4844 5.5101 5.5101 5.7626 5.7626 5.7939 5.7939 6.0662 6.0662 6.2135 6.2135 6.4269 6.4269 6.4371 6.4371 6.6063 6.6063 6.6187 6.6187 6.9735 6.9735 6.9855 6.9855 7.0291 7.0291 7.3072 7.3072 7.3336 7.3336 7.3693 7.3693 7.5981 7.5981 7.6488 7.6488 7.8848 7.8848 7.8964 7.8964 8.0795 8.0795 8.1003 8.1003 8.2588 8.2588 8.2984 8.2984 8.5557 8.5557 8.5623 8.5623 9.1851 9.1851 9.1998 9.1998 9.4918 9.4918 9.5054 9.5054 9.5898 9.5898 9.6244 9.6244 13.0954 13.0954 13.1473 13.1473 13.6622 13.6622 13.6744 13.6744 13.7628 13.7628 13.7976 13.7976 14.4058 14.4058 14.4882 14.4882 14.7821 14.7821 14.8214 14.8214 14.8847 14.8847 14.9557 14.9557 15.2514 15.2514 15.3735 15.3735 15.7788 15.7788 15.8247 15.8247 15.8605 15.8605 15.9172 15.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 7554 PWs) bands (ev): -56.5028 -56.5028 -56.4984 -56.4984 -56.4923 -56.4923 -56.4879 -56.4879 -51.7986 -51.7986 -51.7985 -51.7985 -29.4731 -29.4731 -29.4398 -29.4398 -29.4353 -29.4353 -29.4013 -29.4013 -26.2451 -26.2451 -26.2439 -26.2439 -25.4967 -25.4967 -25.4955 -25.4955 -25.2876 -25.2876 -25.2866 -25.2866 -21.0952 -21.0952 -21.0329 -21.0329 -20.9054 -20.9054 -20.8748 -20.8748 -20.8455 -20.8455 -20.7912 -20.7912 -20.7438 -20.7438 -20.6872 -20.6872 -7.8015 -7.8015 -7.1597 -7.1597 -7.0019 -7.0019 -6.8502 -6.8502 -6.7505 -6.7505 -6.5969 -6.5969 -6.4883 -6.4883 -6.3675 -6.3675 -6.2352 -6.2352 -6.0908 -6.0908 -5.9368 -5.9368 -5.7851 -5.7851 4.2906 4.2906 4.9895 4.9895 5.1248 5.1248 5.3848 5.3848 5.5710 5.5710 5.6450 5.6450 5.7093 5.7093 5.7741 5.7741 5.8600 5.8600 5.9786 5.9786 6.1528 6.1528 6.2568 6.2568 6.3084 6.3084 6.6163 6.6163 6.7102 6.7102 6.9768 6.9768 7.0427 7.0427 7.0974 7.0974 7.3471 7.3471 7.4221 7.4221 7.9269 7.9269 8.1064 8.1064 8.1329 8.1329 8.2160 8.2160 8.3925 8.3925 8.4342 8.4342 8.7362 8.7362 8.8143 8.8143 8.8640 8.8640 8.8692 8.8692 8.9604 8.9604 9.2025 9.2025 9.3814 9.3814 9.4352 9.4352 9.4567 9.4567 10.0551 10.0551 13.0679 13.0679 13.3700 13.3700 13.3997 13.3997 13.4593 13.4593 13.7999 13.7999 13.9114 13.9114 13.9545 13.9545 14.0676 14.0676 14.6223 14.6223 14.6974 14.6974 14.8109 14.8109 14.9035 14.9035 14.9872 14.9872 15.1866 15.1866 15.3902 15.3902 15.7543 15.7543 15.8877 15.8877 16.1468 16.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1704 ( 7538 PWs) bands (ev): -56.5020 -56.5020 -56.4999 -56.4999 -56.4908 -56.4908 -56.4887 -56.4887 -51.7986 -51.7986 -51.7985 -51.7985 -29.4694 -29.4694 -29.4550 -29.4550 -29.4199 -29.4199 -29.4052 -29.4052 -26.2448 -26.2448 -26.2442 -26.2442 -25.4964 -25.4964 -25.4957 -25.4957 -25.2873 -25.2873 -25.2868 -25.2868 -21.0839 -21.0839 -21.0398 -21.0398 -20.9034 -20.9034 -20.8806 -20.8806 -20.8416 -20.8416 -20.8015 -20.8015 -20.7266 -20.7266 -20.6989 -20.6989 -7.6792 -7.6792 -7.3740 -7.3740 -6.9986 -6.9986 -6.8220 -6.8220 -6.7309 -6.7309 -6.6257 -6.6257 -6.4721 -6.4721 -6.3473 -6.3473 -6.1884 -6.1884 -6.0750 -6.0750 -5.9296 -5.9296 -5.8183 -5.8183 4.4417 4.4417 4.8303 4.8303 5.1058 5.1058 5.2773 5.2773 5.3172 5.3172 5.6403 5.6403 5.6832 5.6832 5.9018 5.9018 5.9457 5.9457 5.9871 5.9871 6.1787 6.1787 6.2614 6.2614 6.3073 6.3073 6.4600 6.4600 6.6452 6.6452 6.9210 6.9210 7.3903 7.3903 7.4719 7.4719 7.5840 7.5840 7.6692 7.6692 7.9152 7.9152 7.9812 7.9812 8.0790 8.0790 8.1419 8.1419 8.2175 8.2175 8.5030 8.5030 8.5849 8.5849 8.6187 8.6187 8.8103 8.8103 8.8480 8.8480 8.9963 8.9963 9.0689 9.0689 9.2628 9.2628 9.3370 9.3370 9.7887 9.7887 9.9536 9.9536 13.2521 13.2521 13.4343 13.4343 13.5120 13.5120 13.5791 13.5791 13.7255 13.7255 13.7865 13.7865 13.9586 13.9586 14.1211 14.1211 14.4365 14.4365 14.5634 14.5634 14.7871 14.7871 14.8818 14.8818 14.9553 14.9553 15.2033 15.2033 15.3313 15.3313 15.8027 15.8027 15.9917 15.9917 16.2438 16.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9640 0.9640 0.1623 0.1623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 7516 PWs) bands (ev): -56.5019 -56.5019 -56.4993 -56.4993 -56.4913 -56.4913 -56.4888 -56.4888 -51.7985 -51.7985 -51.7985 -51.7985 -29.4665 -29.4665 -29.4473 -29.4473 -29.4281 -29.4281 -29.4085 -29.4085 -26.2450 -26.2450 -26.2443 -26.2443 -25.4965 -25.4965 -25.4958 -25.4958 -25.2874 -25.2874 -25.2869 -25.2869 -21.0865 -21.0865 -21.0513 -21.0513 -20.8909 -20.8909 -20.8554 -20.8554 -20.8336 -20.8336 -20.7975 -20.7975 -20.7560 -20.7560 -20.7120 -20.7120 -7.5725 -7.5725 -7.0613 -7.0613 -7.0125 -7.0125 -6.9533 -6.9533 -6.8167 -6.8167 -6.7281 -6.7281 -6.4424 -6.4424 -6.3197 -6.3197 -6.2706 -6.2706 -6.1020 -6.1020 -5.9833 -5.9833 -5.8403 -5.8403 4.4914 4.4914 5.1635 5.1635 5.2617 5.2617 5.4841 5.4841 5.5041 5.5041 5.5986 5.5986 5.6415 5.6415 5.7343 5.7343 5.8109 5.8109 6.0975 6.0975 6.1498 6.1498 6.2579 6.2579 6.4642 6.4642 6.4949 6.4949 6.7924 6.7924 6.9361 6.9361 7.0764 7.0764 7.2990 7.2990 7.4332 7.4332 7.5742 7.5742 7.8340 7.8340 7.9691 7.9691 8.0567 8.0567 8.2719 8.2719 8.3415 8.3415 8.3811 8.3811 8.4970 8.4970 8.5700 8.5700 8.7578 8.7578 8.9382 8.9382 9.0117 9.0117 9.0884 9.0884 9.1528 9.1528 9.4791 9.4791 9.5398 9.5398 9.7395 9.7395 13.2073 13.2073 13.3067 13.3067 13.3444 13.3444 13.5538 13.5538 13.7166 13.7166 13.9049 13.9049 14.0946 14.0946 14.2499 14.2499 14.6516 14.6516 14.7489 14.7489 14.8600 14.8600 15.0326 15.0326 15.1780 15.1780 15.3424 15.3424 15.5038 15.5038 15.7829 15.7829 15.8186 15.8186 15.9128 15.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5533 0.5533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1704 ( 7535 PWs) bands (ev): -56.5013 -56.5013 -56.5001 -56.5001 -56.4906 -56.4906 -56.4894 -56.4894 -51.7985 -51.7985 -51.7985 -51.7985 -29.4650 -29.4650 -29.4527 -29.4527 -29.4225 -29.4225 -29.4101 -29.4101 -26.2449 -26.2449 -26.2445 -26.2445 -25.4965 -25.4965 -25.4958 -25.4958 -25.2873 -25.2873 -25.2870 -25.2870 -21.0852 -21.0852 -21.0423 -21.0423 -20.8952 -20.8952 -20.8694 -20.8694 -20.8276 -20.8276 -20.7977 -20.7977 -20.7453 -20.7453 -20.7208 -20.7208 -7.4659 -7.4659 -7.2021 -7.2021 -7.0448 -7.0448 -6.8780 -6.8780 -6.8178 -6.8178 -6.7247 -6.7247 -6.5446 -6.5446 -6.3597 -6.3597 -6.1655 -6.1655 -6.1162 -6.1162 -5.9586 -5.9586 -5.8211 -5.8211 4.6278 4.6278 4.9609 4.9609 5.0948 5.0948 5.3649 5.3649 5.4408 5.4408 5.5077 5.5077 5.7166 5.7166 5.8111 5.8111 5.9152 5.9152 6.0855 6.0855 6.2302 6.2302 6.3696 6.3696 6.5206 6.5206 6.5930 6.5930 6.6758 6.6758 7.0636 7.0636 7.2301 7.2301 7.3340 7.3340 7.5064 7.5064 7.6869 7.6869 7.7740 7.7740 7.9387 7.9387 8.0126 8.0126 8.0538 8.0538 8.2627 8.2627 8.3852 8.3852 8.4406 8.4406 8.7143 8.7143 8.7705 8.7705 8.8196 8.8196 8.9767 8.9767 9.1169 9.1169 9.2136 9.2136 9.2883 9.2883 9.5987 9.5987 9.6876 9.6876 13.2361 13.2361 13.3961 13.3961 13.5416 13.5416 13.5869 13.5869 13.7245 13.7245 13.8333 13.8333 14.1136 14.1136 14.1618 14.1618 14.5230 14.5230 14.7202 14.7202 14.8544 14.8544 15.0646 15.0646 15.1283 15.1283 15.3316 15.3316 15.4588 15.4588 15.7972 15.7972 15.8239 15.8239 16.0210 16.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7525 0.7525 0.0981 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 7522 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4571 -29.4571 -29.4571 -29.4571 -29.4182 -29.4182 -29.4182 -29.4182 -26.2448 -26.2448 -26.2448 -26.2448 -25.4962 -25.4962 -25.4962 -25.4962 -25.2872 -25.2872 -25.2872 -25.2872 -21.0711 -21.0711 -21.0711 -21.0711 -20.8675 -20.8675 -20.8675 -20.8675 -20.8120 -20.8120 -20.8120 -20.8120 -20.7427 -20.7427 -20.7427 -20.7427 -7.2710 -7.2710 -7.2710 -7.2710 -6.9262 -6.9262 -6.9262 -6.9262 -6.8769 -6.8769 -6.8769 -6.8769 -6.3875 -6.3875 -6.3875 -6.3875 -6.1613 -6.1613 -6.1613 -6.1613 -5.9382 -5.9382 -5.9382 -5.9382 4.9102 4.9102 4.9102 4.9102 5.3444 5.3444 5.3444 5.3444 5.4937 5.4937 5.4937 5.4937 5.6427 5.6427 5.6427 5.6427 5.9303 5.9303 5.9303 5.9303 6.3856 6.3856 6.3856 6.3856 6.7199 6.7199 6.7199 6.7199 6.8938 6.8938 6.8938 6.8938 7.0386 7.0386 7.0386 7.0386 7.6438 7.6438 7.6438 7.6438 7.7091 7.7091 7.7091 7.7091 8.0181 8.0181 8.0181 8.0181 8.3457 8.3457 8.3457 8.3457 8.6021 8.6021 8.6021 8.6021 8.7227 8.7227 8.7227 8.7227 9.2574 9.2574 9.2574 9.2574 9.2964 9.2964 9.2964 9.2964 9.3887 9.3887 9.3887 9.3887 13.4315 13.4315 13.4315 13.4315 13.4905 13.4905 13.4905 13.4905 13.5637 13.5637 13.5637 13.5637 14.4383 14.4383 14.4383 14.4383 14.5671 14.5671 14.5671 14.5671 15.0064 15.0064 15.0064 15.0064 15.3165 15.3165 15.3165 15.3165 15.6147 15.6147 15.6147 15.6147 15.9518 15.9518 15.9518 15.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9924 0.9924 0.9924 0.9924 0.3756 0.3756 0.3756 0.3756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1704 ( 7550 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4618 -29.4618 -29.4525 -29.4525 -29.4228 -29.4228 -29.4137 -29.4137 -26.2448 -26.2448 -26.2447 -26.2447 -25.4965 -25.4965 -25.4959 -25.4959 -25.2873 -25.2873 -25.2871 -25.2871 -21.0859 -21.0859 -21.0432 -21.0432 -20.8918 -20.8918 -20.8656 -20.8656 -20.8076 -20.8076 -20.8017 -20.8017 -20.7530 -20.7530 -20.7385 -20.7385 -7.2040 -7.2040 -7.1979 -7.1979 -6.9822 -6.9822 -6.9739 -6.9739 -6.8940 -6.8940 -6.8714 -6.8714 -6.5090 -6.5090 -6.4375 -6.4375 -6.1301 -6.1301 -6.1077 -6.1077 -5.9697 -5.9697 -5.8403 -5.8403 4.9934 4.9934 5.0358 5.0358 5.1479 5.1479 5.1486 5.1486 5.2726 5.2726 5.2935 5.2935 5.7933 5.7933 5.8843 5.8843 6.0507 6.0507 6.0724 6.0724 6.2003 6.2003 6.2006 6.2006 6.8319 6.8319 6.9485 6.9485 6.9682 6.9682 7.0282 7.0282 7.1648 7.1648 7.1746 7.1746 7.5984 7.5984 7.6024 7.6024 7.7849 7.7849 7.8324 7.8324 7.9622 7.9622 7.9823 7.9823 8.1808 8.1808 8.2239 8.2239 8.3592 8.3592 8.3748 8.3748 8.6952 8.6952 8.7059 8.7059 9.2483 9.2483 9.2632 9.2632 9.3530 9.3530 9.3698 9.3698 9.4332 9.4332 9.4490 9.4490 13.2258 13.2258 13.2750 13.2750 13.5964 13.5964 13.6091 13.6091 13.7477 13.7477 13.7638 13.7638 14.3308 14.3308 14.3982 14.3982 14.6435 14.6435 14.6581 14.6581 14.9058 14.9058 14.9087 14.9087 15.1973 15.1973 15.3140 15.3140 15.6713 15.6713 15.7247 15.7247 15.8754 15.8754 15.9139 15.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0516 0.0516 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 7536 PWs) bands (ev): -56.5013 -56.5013 -56.4999 -56.4999 -56.4908 -56.4908 -56.4893 -56.4893 -51.7985 -51.7985 -51.7985 -51.7985 -29.4624 -29.4624 -29.4512 -29.4512 -29.4244 -29.4244 -29.4131 -29.4131 -26.2451 -26.2451 -26.2446 -26.2446 -25.4965 -25.4965 -25.4961 -25.4961 -25.2875 -25.2875 -25.2871 -25.2871 -21.0818 -21.0818 -21.0606 -21.0606 -20.8990 -20.8990 -20.8638 -20.8638 -20.8145 -20.8145 -20.7891 -20.7891 -20.7531 -20.7531 -20.7266 -20.7266 -7.5030 -7.5030 -7.1839 -7.1839 -6.9735 -6.9735 -6.8840 -6.8840 -6.8381 -6.8381 -6.6376 -6.6376 -6.4645 -6.4645 -6.3629 -6.3629 -6.2703 -6.2703 -6.0966 -6.0966 -5.9757 -5.9757 -5.8746 -5.8746 4.3235 4.3235 4.9152 4.9152 5.0642 5.0642 5.3372 5.3372 5.4385 5.4385 5.4640 5.4640 5.6504 5.6504 5.7611 5.7611 5.8196 5.8196 6.1626 6.1626 6.2378 6.2378 6.2497 6.2497 6.5511 6.5511 6.5831 6.5831 6.6991 6.6991 7.0127 7.0127 7.1728 7.1728 7.5385 7.5385 7.7155 7.7155 7.7427 7.7427 7.9223 7.9223 8.0086 8.0086 8.0875 8.0875 8.3450 8.3450 8.4021 8.4021 8.5196 8.5196 8.5958 8.5958 8.6458 8.6458 8.7656 8.7656 8.9384 8.9384 9.0195 9.0195 9.0754 9.0754 9.1590 9.1590 9.4888 9.4888 9.5065 9.5065 9.5711 9.5711 13.0590 13.0590 13.4414 13.4414 13.4544 13.4544 13.4625 13.4625 13.7378 13.7378 13.9831 13.9831 14.0396 14.0396 14.1679 14.1679 14.5523 14.5523 14.7790 14.7790 14.8963 14.8963 14.9476 14.9476 14.9957 14.9957 15.1913 15.1913 15.3805 15.3805 15.5980 15.5980 15.7324 15.7324 16.0598 16.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1704 ( 7538 PWs) bands (ev): -56.5010 -56.5010 -56.5002 -56.5002 -56.4904 -56.4904 -56.4897 -56.4897 -51.7985 -51.7985 -51.7985 -51.7985 -29.4620 -29.4620 -29.4535 -29.4535 -29.4221 -29.4221 -29.4136 -29.4136 -26.2450 -26.2450 -26.2447 -26.2447 -25.4965 -25.4965 -25.4960 -25.4960 -25.2874 -25.2874 -25.2872 -25.2872 -21.0833 -21.0833 -21.0519 -21.0519 -20.8932 -20.8932 -20.8641 -20.8641 -20.8231 -20.8231 -20.8041 -20.8041 -20.7422 -20.7422 -20.7270 -20.7270 -7.4008 -7.4008 -7.1532 -7.1532 -7.0783 -7.0783 -6.9408 -6.9408 -6.8609 -6.8609 -6.6679 -6.6679 -6.4908 -6.4908 -6.3458 -6.3458 -6.1818 -6.1818 -6.1198 -6.1198 -5.9646 -5.9646 -5.8560 -5.8560 4.4705 4.4705 4.8232 4.8232 5.0292 5.0292 5.1463 5.1463 5.2895 5.2895 5.5158 5.5158 5.6578 5.6578 5.7943 5.7943 5.9359 5.9359 6.0154 6.0154 6.1616 6.1616 6.2234 6.2234 6.3016 6.3016 6.8917 6.8917 7.0177 7.0177 7.2278 7.2278 7.3452 7.3452 7.5136 7.5136 7.6845 7.6845 7.7864 7.7864 7.8724 7.8724 7.9462 7.9462 8.1084 8.1084 8.2236 8.2236 8.3899 8.3899 8.4931 8.4931 8.6723 8.6723 8.7561 8.7561 8.7915 8.7915 8.8622 8.8622 8.9550 8.9550 9.0150 9.0150 9.2544 9.2544 9.3525 9.3525 9.3767 9.3767 9.4749 9.4749 13.2456 13.2456 13.3181 13.3181 13.5715 13.5715 13.6001 13.6001 13.7527 13.7527 13.8770 13.8770 13.9703 13.9703 14.1364 14.1364 14.4421 14.4421 14.8261 14.8261 14.8604 14.8604 14.9496 14.9496 15.0039 15.0039 15.1909 15.1909 15.3592 15.3592 15.7063 15.7063 15.8051 15.8051 16.0149 16.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2532 0.2532 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 7534 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4568 -29.4568 -29.4568 -29.4568 -29.4190 -29.4190 -29.4190 -29.4190 -26.2449 -26.2449 -26.2449 -26.2449 -25.4963 -25.4963 -25.4963 -25.4963 -25.2874 -25.2874 -25.2874 -25.2874 -21.0723 -21.0723 -21.0723 -21.0723 -20.8884 -20.8884 -20.8884 -20.8884 -20.7888 -20.7888 -20.7888 -20.7888 -20.7460 -20.7460 -20.7460 -20.7460 -7.3672 -7.3672 -7.3672 -7.3672 -6.8969 -6.8969 -6.8969 -6.8969 -6.7384 -6.7384 -6.7384 -6.7384 -6.4218 -6.4218 -6.4218 -6.4218 -6.1521 -6.1521 -6.1521 -6.1521 -5.9466 -5.9466 -5.9466 -5.9466 4.4937 4.4937 4.4937 4.4937 5.1246 5.1246 5.1246 5.1246 5.3733 5.3733 5.3733 5.3733 5.7244 5.7244 5.7244 5.7244 5.9958 5.9958 5.9958 5.9958 6.2250 6.2250 6.2250 6.2250 6.7845 6.7845 6.7845 6.7845 6.8892 6.8892 6.8892 6.8892 7.2247 7.2247 7.2247 7.2247 7.9406 7.9406 7.9406 7.9406 8.0707 8.0707 8.0707 8.0707 8.2077 8.2077 8.2077 8.2077 8.3730 8.3730 8.3730 8.3730 8.7679 8.7679 8.7679 8.7679 8.8855 8.8855 8.8855 8.8855 9.0768 9.0768 9.0768 9.0768 9.3174 9.3174 9.3174 9.3174 9.3981 9.3981 9.3981 9.3981 13.2074 13.2074 13.2074 13.2074 13.6183 13.6183 13.6183 13.6183 13.7551 13.7551 13.7551 13.7551 14.2711 14.2711 14.2711 14.2711 14.4012 14.4012 14.4012 14.4012 14.9051 14.9051 14.9051 14.9051 15.1027 15.1027 15.1027 15.1027 15.3649 15.3649 15.3649 15.3649 15.8731 15.8731 15.8731 15.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1704 ( 7532 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4599 -29.4599 -29.4545 -29.4545 -29.4212 -29.4212 -29.4159 -29.4159 -26.2450 -26.2450 -26.2449 -26.2449 -25.4965 -25.4965 -25.4961 -25.4961 -25.2874 -25.2874 -25.2873 -25.2873 -21.0816 -21.0816 -21.0566 -21.0566 -20.8913 -20.8913 -20.8705 -20.8705 -20.8110 -20.8110 -20.8060 -20.8060 -20.7429 -20.7429 -20.7315 -20.7315 -7.2782 -7.2782 -7.2736 -7.2736 -7.0202 -7.0202 -7.0130 -7.0130 -6.7900 -6.7900 -6.7624 -6.7624 -6.3887 -6.3887 -6.3627 -6.3627 -6.1420 -6.1420 -6.1311 -6.1311 -5.9667 -5.9667 -5.9135 -5.9135 4.6174 4.6174 4.6247 4.6247 4.9613 4.9613 4.9977 4.9977 5.2753 5.2753 5.3048 5.3048 5.6644 5.6644 5.7199 5.7199 5.9592 5.9592 6.0148 6.0148 6.0820 6.0820 6.1475 6.1475 6.6762 6.6762 6.7441 6.7441 7.2922 7.2922 7.3020 7.3020 7.4817 7.4817 7.4859 7.4859 7.7646 7.7646 7.8817 7.8817 7.9785 7.9785 7.9890 7.9890 8.3024 8.3024 8.3124 8.3124 8.4244 8.4244 8.4639 8.4639 8.6141 8.6141 8.6653 8.6653 8.8361 8.8361 8.8397 8.8397 8.9809 8.9809 8.9889 8.9889 9.1093 9.1093 9.1156 9.1156 9.5103 9.5103 9.5201 9.5201 13.3810 13.3810 13.3812 13.3812 13.5340 13.5340 13.5603 13.5603 13.7352 13.7352 13.7553 13.7553 14.1127 14.1127 14.1340 14.1340 14.4316 14.4316 14.4763 14.4763 14.8507 14.8507 14.8977 14.8977 15.1127 15.1127 15.1740 15.1740 15.4041 15.4041 15.5231 15.5231 15.7941 15.7941 15.8206 15.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8421 0.8421 0.4360 0.4360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7548 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4566 -29.4566 -29.4566 -29.4566 -29.4194 -29.4194 -29.4194 -29.4194 -26.2450 -26.2450 -26.2450 -26.2450 -25.4964 -25.4964 -25.4964 -25.4964 -25.2874 -25.2874 -25.2874 -25.2874 -21.0724 -21.0724 -21.0724 -21.0724 -20.8989 -20.8989 -20.8989 -20.8989 -20.7657 -20.7657 -20.7657 -20.7657 -20.7597 -20.7597 -20.7597 -20.7597 -7.4067 -7.4067 -7.4067 -7.4067 -6.8834 -6.8834 -6.8834 -6.8834 -6.6372 -6.6372 -6.6372 -6.6372 -6.4661 -6.4661 -6.4661 -6.4661 -6.1901 -6.1901 -6.1901 -6.1901 -5.9200 -5.9200 -5.9200 -5.9200 4.3230 4.3230 4.3230 4.3230 5.0276 5.0276 5.0276 5.0276 5.3586 5.3586 5.3586 5.3586 5.7139 5.7139 5.7139 5.7139 5.9555 5.9555 5.9555 5.9555 6.2371 6.2371 6.2371 6.2371 6.6396 6.6396 6.6396 6.6396 7.1126 7.1126 7.1126 7.1126 7.5324 7.5324 7.5324 7.5324 7.8682 7.8682 7.8682 7.8682 7.9805 7.9805 7.9805 7.9805 8.2192 8.2192 8.2192 8.2192 8.4092 8.4092 8.4092 8.4092 8.9043 8.9043 8.9043 8.9043 9.0135 9.0135 9.0135 9.0135 9.1683 9.1683 9.1683 9.1683 9.3238 9.3238 9.3238 9.3238 9.3890 9.3890 9.3890 9.3890 13.0397 13.0397 13.0397 13.0397 13.6477 13.6477 13.6477 13.6477 13.9079 13.9079 13.9079 13.9079 14.1872 14.1872 14.1872 14.1872 14.4969 14.4969 14.4969 14.4969 14.7210 14.7210 14.7210 14.7210 14.9255 14.9255 14.9255 14.9255 15.2717 15.2717 15.2717 15.2717 15.8191 15.8191 15.8191 15.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1704 ( 7552 PWs) bands (ev): -56.5006 -56.5006 -56.5006 -56.5006 -56.4901 -56.4901 -56.4901 -56.4901 -51.7985 -51.7985 -51.7985 -51.7985 -29.4572 -29.4572 -29.4572 -29.4572 -29.4188 -29.4188 -29.4188 -29.4188 -26.2450 -26.2450 -26.2450 -26.2450 -25.4964 -25.4964 -25.4964 -25.4964 -25.2874 -25.2874 -25.2874 -25.2874 -21.0710 -21.0710 -21.0710 -21.0710 -20.8865 -20.8865 -20.8865 -20.8865 -20.8037 -20.8037 -20.8037 -20.8037 -20.7358 -20.7358 -20.7358 -20.7358 -7.3099 -7.3099 -7.3099 -7.3099 -7.0345 -7.0345 -7.0345 -7.0345 -6.6954 -6.6954 -6.6954 -6.6954 -6.3507 -6.3507 -6.3507 -6.3507 -6.1791 -6.1791 -6.1791 -6.1791 -5.9321 -5.9321 -5.9321 -5.9321 4.4483 4.4483 4.4483 4.4483 4.8634 4.8634 4.8634 4.8634 5.4199 5.4199 5.4199 5.4199 5.6461 5.6461 5.6461 5.6461 5.8643 5.8643 5.8643 5.8643 6.0162 6.0162 6.0162 6.0162 6.7108 6.7108 6.7108 6.7108 7.5335 7.5335 7.5335 7.5335 7.6378 7.6378 7.6378 7.6378 8.0174 8.0174 8.0174 8.0174 8.0324 8.0324 8.0324 8.0324 8.3134 8.3134 8.3134 8.3134 8.4173 8.4173 8.4173 8.4173 8.5664 8.5664 8.5664 8.5664 8.9171 8.9171 8.9171 8.9171 9.0309 9.0309 9.0309 9.0309 9.0687 9.0687 9.0687 9.0687 9.6173 9.6173 9.6173 9.6173 13.2440 13.2440 13.2440 13.2440 13.6422 13.6422 13.6422 13.6422 13.8278 13.8278 13.8278 13.8278 13.9498 13.9498 13.9498 13.9498 14.4324 14.4324 14.4324 14.4324 14.8746 14.8746 14.8746 14.8746 14.9965 14.9965 14.9965 14.9965 15.3405 15.3405 15.3405 15.3405 15.7619 15.7619 15.7619 15.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.5568 ev ! total energy = -1244.07379390 Ry Harris-Foulkes estimate = -1244.07379390 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.87536743 Ry hartree contribution = 252.64017721 Ry xc contribution = -294.02799982 Ry ewald contribution = -858.80952034 Ry smearing contrib. (-TS) = -0.00108352 Ry convergence has been achieved in 19 iterations Writing output data file Ta2VO6.save init_run : 7.18s CPU 7.53s WALL ( 1 calls) electrons : 318.46s CPU 328.20s WALL ( 1 calls) Called by init_run: wfcinit : 6.05s CPU 6.17s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 276.08s CPU 278.71s WALL ( 19 calls) sum_band : 36.37s CPU 39.95s WALL ( 19 calls) v_of_rho : 0.32s CPU 0.31s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.29s CPU 0.28s WALL ( 20 calls) newd : 5.56s CPU 9.24s WALL ( 20 calls) mix_rho : 0.21s CPU 0.21s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.58s WALL ( 780 calls) cegterg : 268.70s CPU 271.18s WALL ( 380 calls) Called by sum_band: sum_band:bec : 3.72s CPU 3.73s WALL ( 380 calls) addusdens : 4.58s CPU 7.91s WALL ( 19 calls) Called by *egterg: h_psi : 128.64s CPU 130.05s WALL ( 1568 calls) s_psi : 19.31s CPU 19.30s WALL ( 1568 calls) g_psi : 0.26s CPU 0.29s WALL ( 1168 calls) cdiaghg : 89.55s CPU 90.77s WALL ( 1548 calls) cegterg:over : 13.18s CPU 13.11s WALL ( 1168 calls) cegterg:upda : 10.25s CPU 10.22s WALL ( 1168 calls) cegterg:last : 4.19s CPU 4.24s WALL ( 380 calls) cdiaghg:chol : 5.84s CPU 6.04s WALL ( 1548 calls) cdiaghg:inve : 4.56s CPU 4.56s WALL ( 1548 calls) cdiaghg:para : 8.39s CPU 8.49s WALL ( 3096 calls) Called by h_psi: h_psi:vloc : 95.45s CPU 96.70s WALL ( 1568 calls) h_psi:vnl : 32.61s CPU 32.81s WALL ( 1568 calls) add_vuspsi : 16.81s CPU 16.82s WALL ( 1568 calls) General routines calbec : 21.92s CPU 22.09s WALL ( 1948 calls) fft : 0.58s CPU 0.61s WALL ( 604 calls) ffts : 0.05s CPU 0.04s WALL ( 156 calls) fftw : 101.14s CPU 102.47s WALL ( 850216 calls) interpolate : 0.20s CPU 0.20s WALL ( 156 calls) Parallel routines fft_scatter : 38.26s CPU 39.26s WALL ( 850976 calls) PWSCF : 5m32.06s CPU 5m44.54s WALL This run was terminated on: 21: 5:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=