Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 54 46 13 2604 2109 317 Max 55 47 14 2610 2135 324 Sum 1945 1691 473 93865 76457 11477 bravais-lattice index = 14 lattice parameter (alat) = 8.4301 a.u. unit-cell volume = 1813.5403 (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)= 8.430068 celldm(2)= 1.622506 celldm(3)= 1.865725 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 1.622506 0.000000 ) a(3) = ( 0.000000 0.000000 1.865725 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.616330 -0.000000 ) b(3) = ( 0.000000 0.000000 0.535985 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1786615), wk = 0.0370370 k( 3) = ( 0.0000000 0.2054435 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2054435 0.1786615), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1786615), wk = 0.0740741 k( 7) = ( 0.1666667 0.2054435 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2054435 0.1786615), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1786615), wk = 0.0740741 k( 11) = ( 0.3333333 0.2054435 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2054435 0.1786615), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1786615), wk = 0.0370370 k( 15) = ( -0.5000000 0.2054435 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2054435 0.1786615), wk = 0.0370370 k( 17) = ( 0.0000000 0.2054435 -0.1786615), wk = 0.0370370 k( 18) = ( -0.1666667 0.2054435 -0.1786615), wk = 0.0740741 k( 19) = ( -0.3333333 0.2054435 -0.1786615), wk = 0.0740741 k( 20) = ( 0.5000000 0.2054435 -0.1786615), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 93865 G-vectors FFT dimensions: ( 40, 64, 75) Smooth grid: 76457 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 544, 144) NL pseudopotentials 1.69 Mb ( 272, 408) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2610) G-vector shells 0.01 Mb ( 1269) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 544, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.79 Mb ( 408, 2, 144) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 119.99035, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.9 secs total energy = -886.68311372 Ry Harris-Foulkes estimate = -887.10026465 Ry estimated scf accuracy < 0.53851745 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.4 secs total energy = -886.56593315 Ry Harris-Foulkes estimate = -887.15092010 Ry estimated scf accuracy < 2.08659860 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.851E-04 0.000E+00 total cpu time spent up to now is 73.0 secs total energy = -827.65940778 Ry Harris-Foulkes estimate = -921.15521906 Ry estimated scf accuracy < 94924.53123248 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 7.2 total cpu time spent up to now is 92.9 secs total energy = -886.83040113 Ry Harris-Foulkes estimate = -886.58517051 Ry estimated scf accuracy < 0.24637701 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 105.3 secs total energy = -886.86961309 Ry Harris-Foulkes estimate = -886.90711689 Ry estimated scf accuracy < 6.70956599 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 116.5 secs total energy = -886.94122009 Ry Harris-Foulkes estimate = -886.93591701 Ry estimated scf accuracy < 0.18982185 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 125.8 secs total energy = -886.94098492 Ry Harris-Foulkes estimate = -886.94302145 Ry estimated scf accuracy < 0.24420515 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.8 total cpu time spent up to now is 135.7 secs total energy = -886.94239231 Ry Harris-Foulkes estimate = -886.94325951 Ry estimated scf accuracy < 0.20187001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.6 secs total energy = -886.94266890 Ry Harris-Foulkes estimate = -886.94286039 Ry estimated scf accuracy < 0.16524630 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 155.0 secs total energy = -886.94258580 Ry Harris-Foulkes estimate = -886.94289689 Ry estimated scf accuracy < 0.16783010 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 164.3 secs total energy = -886.94262244 Ry Harris-Foulkes estimate = -886.94270480 Ry estimated scf accuracy < 0.14816795 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 173.7 secs total energy = -886.93504843 Ry Harris-Foulkes estimate = -886.94264644 Ry estimated scf accuracy < 0.13976785 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 184.1 secs total energy = -886.93763436 Ry Harris-Foulkes estimate = -886.94429833 Ry estimated scf accuracy < 0.31214913 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 194.3 secs total energy = -886.94108062 Ry Harris-Foulkes estimate = -886.94116485 Ry estimated scf accuracy < 0.00073287 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 4.2 total cpu time spent up to now is 207.5 secs total energy = -886.94104502 Ry Harris-Foulkes estimate = -886.94128965 Ry estimated scf accuracy < 0.01045060 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 218.5 secs total energy = -886.94116838 Ry Harris-Foulkes estimate = -886.94120320 Ry estimated scf accuracy < 0.00030476 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.4 total cpu time spent up to now is 228.2 secs total energy = -886.94117958 Ry Harris-Foulkes estimate = -886.94118580 Ry estimated scf accuracy < 0.00005533 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 239.6 secs total energy = -886.94116789 Ry Harris-Foulkes estimate = -886.94120152 Ry estimated scf accuracy < 0.00145850 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 250.9 secs total energy = -886.94118330 Ry Harris-Foulkes estimate = -886.94118667 Ry estimated scf accuracy < 0.00004814 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 261.8 secs total energy = -886.94118060 Ry Harris-Foulkes estimate = -886.94119167 Ry estimated scf accuracy < 0.00049316 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 272.4 secs total energy = -886.94118589 Ry Harris-Foulkes estimate = -886.94118607 Ry estimated scf accuracy < 0.00000184 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 282.5 secs total energy = -886.94118596 Ry Harris-Foulkes estimate = -886.94118603 Ry estimated scf accuracy < 0.00000021 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.6 total cpu time spent up to now is 294.9 secs total energy = -886.94118597 Ry Harris-Foulkes estimate = -886.94118606 Ry estimated scf accuracy < 0.00000225 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 306.1 secs total energy = -886.94118601 Ry Harris-Foulkes estimate = -886.94118602 Ry estimated scf accuracy < 0.00000030 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 316.6 secs total energy = -886.94118600 Ry Harris-Foulkes estimate = -886.94118603 Ry estimated scf accuracy < 0.00000113 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 327.1 secs total energy = -886.94118601 Ry Harris-Foulkes estimate = -886.94118601 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.8 total cpu time spent up to now is 337.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9527 PWs) bands (ev): -3.5741 -3.5741 -3.3153 -3.3153 -3.2239 -3.2239 -3.1507 -3.1507 -3.0925 -3.0925 -3.0814 -3.0814 -3.0365 -3.0365 -3.0348 -3.0348 -3.0308 -3.0308 -2.9958 -2.9958 -2.8742 -2.8742 -2.6850 -2.6850 -0.9903 -0.9903 -0.9828 -0.9828 -0.9764 -0.9764 -0.9161 -0.9161 -0.9041 -0.9041 -0.8707 -0.8707 -0.8567 -0.8567 -0.8042 -0.8042 -0.8020 -0.8020 -0.7885 -0.7885 -0.7737 -0.7737 -0.7262 -0.7262 1.9812 1.9812 3.0100 3.0100 3.0436 3.0436 3.4242 3.4242 3.9889 3.9889 4.2466 4.2466 4.2995 4.2995 4.5037 4.5037 4.5487 4.5487 4.5607 4.5607 4.7385 4.7385 4.7554 4.7554 4.9216 4.9216 5.0660 5.0660 5.3548 5.3548 5.3706 5.3706 5.4420 5.4420 5.5388 5.5388 5.6424 5.6424 5.6839 5.6839 5.8015 5.8015 5.8158 5.8158 6.1034 6.1034 6.1584 6.1584 6.2263 6.2263 6.5994 6.5994 6.6848 6.6848 7.2769 7.2769 7.6601 7.6601 7.8915 7.8915 8.3854 8.3854 8.4952 8.4952 8.5810 8.5810 8.6374 8.6374 8.8812 8.8812 8.9805 8.9805 9.8633 9.8633 10.2778 10.2778 10.8849 10.8849 11.7778 11.7778 11.9441 11.9441 12.4113 12.4113 12.8966 12.8966 13.3311 13.3311 13.5318 13.5318 13.6439 13.6439 13.7636 13.7636 13.9811 13.9811 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 0.1787 ( 9558 PWs) bands (ev): -3.4856 -3.4856 -3.3030 -3.3030 -3.2854 -3.2854 -3.2208 -3.2208 -3.0915 -3.0915 -3.0875 -3.0875 -3.0373 -3.0373 -3.0361 -3.0361 -3.0288 -3.0288 -3.0231 -3.0231 -2.7942 -2.7942 -2.7130 -2.7130 -0.9880 -0.9880 -0.9842 -0.9842 -0.9629 -0.9629 -0.9336 -0.9336 -0.8951 -0.8951 -0.8808 -0.8808 -0.8404 -0.8404 -0.8186 -0.8186 -0.7874 -0.7874 -0.7786 -0.7786 -0.7750 -0.7750 -0.7449 -0.7449 2.1716 2.1716 2.6308 2.6308 3.0991 3.0991 3.2267 3.2267 4.1376 4.1376 4.2389 4.2389 4.3273 4.3273 4.4486 4.4486 4.6852 4.6852 4.7344 4.7344 4.8241 4.8241 4.8849 4.8849 4.9818 4.9818 5.0867 5.0867 5.2845 5.2845 5.3658 5.3658 5.4699 5.4699 5.5236 5.5236 5.6043 5.6043 5.6371 5.6371 5.8054 5.8054 5.8476 5.8476 5.9350 5.9350 6.0397 6.0397 6.5823 6.5823 6.7331 6.7331 6.9448 6.9448 7.0821 7.0821 7.2736 7.2736 7.5065 7.5065 8.3604 8.3604 8.4158 8.4158 8.6752 8.6752 8.7574 8.7574 8.8461 8.8461 9.0308 9.0308 9.7390 9.7390 10.1562 10.1562 11.2299 11.2299 11.6724 11.6724 12.1566 12.1566 12.5291 12.5291 12.5886 12.5886 12.8827 12.8827 13.2298 13.2298 13.3285 13.3285 13.8417 13.8417 14.1161 14.1161 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 0.2054-0.0000 ( 9536 PWs) bands (ev): -3.4714 -3.4714 -3.3325 -3.3325 -3.2536 -3.2536 -3.1724 -3.1724 -3.0810 -3.0810 -3.0640 -3.0640 -3.0416 -3.0416 -3.0322 -3.0322 -3.0298 -3.0298 -3.0112 -3.0112 -2.8654 -2.8654 -2.7490 -2.7490 -0.9817 -0.9817 -0.9758 -0.9758 -0.9700 -0.9700 -0.9430 -0.9430 -0.9011 -0.9011 -0.8805 -0.8805 -0.8461 -0.8461 -0.8223 -0.8223 -0.7958 -0.7958 -0.7812 -0.7812 -0.7650 -0.7650 -0.7381 -0.7381 1.9980 1.9980 2.3494 2.3494 3.2265 3.2265 3.8905 3.8905 4.2213 4.2213 4.2703 4.2703 4.3535 4.3535 4.4843 4.4843 4.5514 4.5514 4.6419 4.6419 4.6756 4.6756 4.7389 4.7389 4.8851 4.8851 5.1035 5.1035 5.2097 5.2097 5.4173 5.4173 5.4707 5.4707 5.5202 5.5202 5.6408 5.6408 5.6487 5.6487 5.6992 5.6992 5.7512 5.7512 5.8630 5.8630 6.0700 6.0700 6.2032 6.2032 7.0290 7.0290 7.1652 7.1652 7.6491 7.6491 7.8237 7.8237 8.0534 8.0534 8.1374 8.1374 8.2754 8.2754 8.4452 8.4452 8.6163 8.6163 8.6504 8.6504 8.7016 8.7016 10.0612 10.0612 10.1829 10.1829 10.7841 10.7841 11.4474 11.4474 11.9627 11.9627 12.1424 12.1424 12.4903 12.4903 12.6224 12.6224 13.0749 13.0749 13.4715 13.4715 13.9035 13.9035 14.0449 14.0449 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 0.2054 0.1787 ( 9534 PWs) bands (ev): -3.4103 -3.4103 -3.3237 -3.3237 -3.2746 -3.2746 -3.2368 -3.2368 -3.0742 -3.0742 -3.0667 -3.0667 -3.0358 -3.0358 -3.0334 -3.0334 -3.0180 -3.0180 -2.9924 -2.9924 -2.8593 -2.8593 -2.7881 -2.7881 -0.9792 -0.9792 -0.9762 -0.9762 -0.9643 -0.9643 -0.9505 -0.9505 -0.8932 -0.8932 -0.8816 -0.8816 -0.8404 -0.8404 -0.8273 -0.8273 -0.7919 -0.7919 -0.7841 -0.7841 -0.7642 -0.7642 -0.7501 -0.7501 2.0564 2.0564 2.2210 2.2210 3.3333 3.3333 3.6405 3.6405 4.2086 4.2086 4.2921 4.2921 4.4158 4.4158 4.4915 4.4915 4.5648 4.5648 4.6153 4.6153 4.7204 4.7204 4.8997 4.8997 5.0257 5.0257 5.1559 5.1559 5.2898 5.2898 5.4210 5.4210 5.4567 5.4567 5.4972 5.4972 5.6073 5.6073 5.6660 5.6660 5.7166 5.7166 5.7577 5.7577 6.0056 6.0056 6.1929 6.1929 6.2504 6.2504 6.9703 6.9703 7.1423 7.1423 7.3353 7.3353 7.5285 7.5285 7.7274 7.7274 8.1856 8.1856 8.2990 8.2990 8.3597 8.3597 8.5163 8.5163 8.5485 8.5485 8.6723 8.6723 10.2836 10.2836 10.6589 10.6589 10.8887 10.8887 11.5564 11.5564 11.7437 11.7437 12.1607 12.1607 12.3118 12.3118 12.4826 12.4826 13.1864 13.1864 13.2944 13.2944 14.1574 14.1574 14.3604 14.3604 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 = 0.1667-0.0000-0.0000 ( 9536 PWs) bands (ev): -3.4922 -3.4922 -3.2889 -3.2889 -3.2596 -3.2596 -3.2266 -3.2266 -3.0874 -3.0874 -3.0659 -3.0659 -3.0394 -3.0394 -3.0302 -3.0302 -3.0288 -3.0288 -2.9148 -2.9148 -2.7979 -2.7979 -2.7026 -2.7026 -0.9853 -0.9853 -0.9762 -0.9762 -0.9678 -0.9678 -0.9142 -0.9142 -0.8852 -0.8852 -0.8758 -0.8758 -0.8564 -0.8564 -0.8211 -0.8211 -0.7973 -0.7973 -0.7771 -0.7771 -0.7598 -0.7598 -0.7254 -0.7254 2.1360 2.1360 2.8505 2.8505 3.0809 3.0809 3.5404 3.5404 4.1158 4.1158 4.2103 4.2103 4.3806 4.3806 4.5137 4.5137 4.6330 4.6330 4.6997 4.6997 4.7302 4.7302 4.8400 4.8400 4.9106 4.9106 5.0037 5.0037 5.2353 5.2353 5.3177 5.3177 5.3810 5.3810 5.5457 5.5457 5.5845 5.5845 5.6762 5.6762 5.7639 5.7639 5.7705 5.7705 5.8371 5.8371 6.1293 6.1293 6.1924 6.1924 6.2441 6.2441 6.7698 6.7698 7.0929 7.0929 7.2599 7.2599 8.0935 8.0935 8.2569 8.2569 8.2927 8.2927 8.3816 8.3816 8.4879 8.4879 8.6093 8.6093 8.8719 8.8719 10.0887 10.0887 10.6953 10.6953 11.1717 11.1717 11.5991 11.5991 11.8627 11.8627 12.1065 12.1065 12.5183 12.5183 12.7302 12.7302 13.3229 13.3229 13.4386 13.4386 13.6541 13.6541 14.3098 14.3098 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 = 0.1667-0.0000 0.1787 ( 9558 PWs) bands (ev): -3.4277 -3.4277 -3.3083 -3.3083 -3.2775 -3.2775 -3.2392 -3.2392 -3.0848 -3.0848 -3.0741 -3.0741 -3.0369 -3.0369 -3.0299 -3.0299 -3.0187 -3.0187 -2.9685 -2.9685 -2.7632 -2.7632 -2.7128 -2.7128 -0.9854 -0.9854 -0.9774 -0.9774 -0.9647 -0.9647 -0.9131 -0.9131 -0.8869 -0.8869 -0.8782 -0.8782 -0.8524 -0.8524 -0.8247 -0.8247 -0.7920 -0.7920 -0.7812 -0.7812 -0.7546 -0.7546 -0.7311 -0.7311 2.2707 2.2707 2.6027 2.6027 3.1838 3.1838 3.3745 3.3745 4.1942 4.1942 4.2395 4.2395 4.3578 4.3578 4.4418 4.4418 4.6759 4.6759 4.7010 4.7010 4.8274 4.8274 4.8770 4.8770 4.9663 4.9663 5.0468 5.0468 5.2049 5.2049 5.2773 5.2773 5.4334 5.4334 5.5173 5.5173 5.5632 5.5632 5.6995 5.6995 5.7688 5.7688 5.8483 5.8483 5.9399 5.9399 5.9932 5.9932 6.1228 6.1228 6.3920 6.3920 6.9163 6.9163 7.0695 7.0695 7.6339 7.6339 7.8801 7.8801 8.0567 8.0567 8.2237 8.2237 8.2848 8.2848 8.3618 8.3618 8.6218 8.6218 8.6454 8.6454 10.2534 10.2534 10.5433 10.5433 10.8711 10.8711 11.6242 11.6242 11.8692 11.8692 12.2791 12.2791 12.6271 12.6271 12.8633 12.8633 12.9871 12.9871 13.2495 13.2495 13.6358 13.6358 14.1139 14.1139 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 = 0.1667 0.2054-0.0000 ( 9554 PWs) bands (ev): -3.4136 -3.4136 -3.3053 -3.3053 -3.2762 -3.2762 -3.2325 -3.2325 -3.0716 -3.0716 -3.0547 -3.0547 -3.0400 -3.0400 -3.0337 -3.0337 -3.0272 -3.0272 -2.9342 -2.9342 -2.8170 -2.8170 -2.7289 -2.7289 -0.9785 -0.9785 -0.9663 -0.9663 -0.9582 -0.9582 -0.9262 -0.9262 -0.8893 -0.8893 -0.8865 -0.8865 -0.8430 -0.8430 -0.8297 -0.8297 -0.8083 -0.8083 -0.7799 -0.7799 -0.7598 -0.7598 -0.7248 -0.7248 2.1657 2.1657 2.4348 2.4348 3.1228 3.1228 3.5510 3.5510 4.2469 4.2469 4.3164 4.3164 4.3842 4.3842 4.5184 4.5184 4.6076 4.6076 4.6797 4.6797 4.7740 4.7740 4.8854 4.8854 4.9825 4.9825 5.0986 5.0986 5.1760 5.1760 5.3627 5.3627 5.4398 5.4398 5.4851 5.4851 5.6205 5.6205 5.6957 5.6957 5.7352 5.7352 5.8206 5.8206 5.9288 5.9288 6.0538 6.0538 6.1393 6.1393 6.6762 6.6762 6.8635 6.8635 7.4973 7.4973 7.5646 7.5646 7.7171 7.7171 7.9902 7.9902 8.0706 8.0706 8.1862 8.1862 8.2324 8.2324 8.4559 8.4559 8.5490 8.5490 10.5659 10.5659 10.8874 10.8874 11.1309 11.1309 11.5130 11.5130 11.6855 11.6855 12.0252 12.0252 12.3609 12.3609 12.6640 12.6640 13.1894 13.1894 13.5145 13.5145 13.7495 13.7495 13.8520 13.8520 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 = 0.1667 0.2054 0.1787 ( 9551 PWs) bands (ev): -3.3769 -3.3769 -3.3212 -3.3212 -3.2725 -3.2725 -3.2497 -3.2497 -3.0700 -3.0700 -3.0573 -3.0573 -3.0415 -3.0415 -3.0343 -3.0343 -2.9985 -2.9985 -2.9363 -2.9363 -2.8204 -2.8204 -2.7608 -2.7608 -0.9788 -0.9788 -0.9682 -0.9682 -0.9525 -0.9525 -0.9310 -0.9310 -0.8881 -0.8881 -0.8829 -0.8829 -0.8414 -0.8414 -0.8298 -0.8298 -0.8026 -0.8026 -0.7854 -0.7854 -0.7557 -0.7557 -0.7383 -0.7383 2.1905 2.1905 2.3188 2.3188 3.2207 3.2207 3.4340 3.4340 4.2760 4.2760 4.3253 4.3253 4.4188 4.4188 4.4916 4.4916 4.5962 4.5962 4.6518 4.6518 4.8584 4.8584 4.9278 4.9278 5.0787 5.0787 5.1394 5.1394 5.2691 5.2691 5.3621 5.3621 5.4466 5.4466 5.5077 5.5077 5.5873 5.5873 5.6834 5.6834 5.7447 5.7447 5.8125 5.8125 6.0372 6.0372 6.1375 6.1375 6.2827 6.2827 6.6056 6.6056 6.7845 6.7845 7.0919 7.0919 7.4908 7.4908 7.6025 7.6025 7.8577 7.8577 8.0155 8.0155 8.2785 8.2785 8.3484 8.3484 8.4334 8.4334 8.7015 8.7015 10.1915 10.1915 10.5746 10.5746 11.2515 11.2515 11.5346 11.5346 11.9191 11.9191 12.0797 12.0797 12.5299 12.5299 12.7581 12.7581 13.3028 13.3028 13.5145 13.5145 13.8274 13.8274 14.0558 14.0558 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 = 0.3333-0.0000-0.0000 ( 9564 PWs) bands (ev): -3.3327 -3.3327 -3.3134 -3.3134 -3.2810 -3.2810 -3.2321 -3.2321 -3.0746 -3.0746 -3.0663 -3.0663 -3.0325 -3.0325 -3.0254 -3.0254 -3.0161 -3.0161 -2.8023 -2.8023 -2.7310 -2.7310 -2.6912 -2.6912 -0.9717 -0.9717 -0.9553 -0.9553 -0.9477 -0.9477 -0.9299 -0.9299 -0.8892 -0.8892 -0.8567 -0.8567 -0.8387 -0.8387 -0.8310 -0.8310 -0.8236 -0.8236 -0.7644 -0.7644 -0.7271 -0.7271 -0.6981 -0.6981 2.5727 2.5727 2.5810 2.5810 2.9646 2.9646 3.7184 3.7184 4.0466 4.0466 4.4381 4.4381 4.5004 4.5004 4.6465 4.6465 4.6840 4.6840 4.7712 4.7712 4.8336 4.8336 4.9202 4.9202 4.9849 4.9849 5.0191 5.0191 5.0889 5.0889 5.1690 5.1690 5.2772 5.2772 5.3458 5.3458 5.4934 5.4934 5.5840 5.5840 5.6832 5.6832 5.7955 5.7955 5.9172 5.9172 6.1942 6.1942 6.2068 6.2068 6.3431 6.3431 6.5997 6.5997 6.8268 6.8268 6.8753 6.8753 6.9811 6.9811 7.3236 7.3236 7.7119 7.7119 7.9243 7.9243 8.1101 8.1101 8.4470 8.4470 8.9762 8.9762 10.8286 10.8286 11.0340 11.0340 11.2741 11.2741 11.5357 11.5357 11.6839 11.6839 12.0172 12.0172 12.5302 12.5302 12.9230 12.9230 13.1897 13.1897 13.4077 13.4077 13.4910 13.4910 13.6609 13.6609 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 = 0.3333-0.0000 0.1787 ( 9546 PWs) bands (ev): -3.3312 -3.3312 -3.3088 -3.3088 -3.2795 -3.2795 -3.2483 -3.2483 -3.0734 -3.0734 -3.0668 -3.0668 -3.0437 -3.0437 -3.0319 -3.0319 -2.9434 -2.9434 -2.8331 -2.8331 -2.7389 -2.7389 -2.6996 -2.6996 -0.9678 -0.9678 -0.9598 -0.9598 -0.9416 -0.9416 -0.9308 -0.9308 -0.8905 -0.8905 -0.8654 -0.8654 -0.8448 -0.8448 -0.8175 -0.8175 -0.8013 -0.8013 -0.7598 -0.7598 -0.7443 -0.7443 -0.7117 -0.7117 2.5302 2.5302 2.5448 2.5448 3.1118 3.1118 3.4768 3.4768 4.1829 4.1829 4.3869 4.3869 4.4516 4.4516 4.5447 4.5447 4.6151 4.6151 4.7441 4.7441 4.7944 4.7944 4.9336 4.9336 4.9904 4.9904 5.0580 5.0580 5.1731 5.1731 5.2210 5.2210 5.3770 5.3770 5.4413 5.4413 5.5396 5.5396 5.6657 5.6657 5.7419 5.7419 5.7872 5.7872 5.9193 5.9193 5.9839 5.9839 6.0918 6.0918 6.2744 6.2744 6.8360 6.8360 7.1681 7.1681 7.2391 7.2391 7.3661 7.3661 7.4383 7.4383 7.4769 7.4769 7.6714 7.6714 7.9859 7.9859 8.1673 8.1673 8.5386 8.5386 10.2761 10.2761 10.7610 10.7610 11.3029 11.3029 11.4609 11.4609 11.8730 11.8730 12.3153 12.3153 12.7477 12.7477 13.0606 13.0606 13.2882 13.2882 13.3824 13.3824 13.4446 13.4446 13.5902 13.5902 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 = 0.3333 0.2054-0.0000 ( 9562 PWs) bands (ev): -3.3527 -3.3527 -3.3252 -3.3252 -3.2524 -3.2524 -3.2091 -3.2091 -3.0670 -3.0670 -3.0557 -3.0557 -3.0339 -3.0339 -3.0252 -3.0252 -2.9995 -2.9995 -2.8681 -2.8681 -2.7247 -2.7247 -2.6713 -2.6713 -0.9709 -0.9709 -0.9527 -0.9527 -0.9441 -0.9441 -0.9240 -0.9240 -0.8913 -0.8913 -0.8644 -0.8644 -0.8556 -0.8556 -0.8270 -0.8270 -0.8007 -0.8007 -0.7728 -0.7728 -0.7417 -0.7417 -0.6955 -0.6955 2.4913 2.4913 2.5559 2.5559 2.9506 2.9506 3.4759 3.4759 4.1398 4.1398 4.4110 4.4110 4.5001 4.5001 4.5747 4.5747 4.6179 4.6179 4.7243 4.7243 4.8185 4.8185 4.9204 4.9204 4.9859 4.9859 5.0990 5.0990 5.1674 5.1674 5.2778 5.2778 5.3793 5.3793 5.4541 5.4541 5.5641 5.5641 5.6355 5.6355 5.7718 5.7718 5.8503 5.8503 5.9043 5.9043 6.0286 6.0286 6.2312 6.2312 6.3835 6.3835 6.4751 6.4751 6.6214 6.6214 7.0166 7.0166 7.4414 7.4414 7.4593 7.4593 7.7735 7.7735 8.0583 8.0583 8.3637 8.3637 8.4241 8.4241 8.5821 8.5821 10.1637 10.1637 10.4802 10.4802 11.0504 11.0504 11.6775 11.6775 11.9781 11.9781 12.1988 12.1988 12.6765 12.6765 12.8697 12.8697 13.3263 13.3263 13.4989 13.4989 13.7031 13.7031 13.9851 13.9851 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 = 0.3333 0.2054 0.1787 ( 9567 PWs) bands (ev): -3.3362 -3.3362 -3.3171 -3.3171 -3.2682 -3.2682 -3.2457 -3.2457 -3.0663 -3.0663 -3.0613 -3.0613 -3.0468 -3.0468 -3.0373 -3.0373 -2.9092 -2.9092 -2.8310 -2.8310 -2.7560 -2.7560 -2.7071 -2.7071 -0.9681 -0.9681 -0.9568 -0.9568 -0.9375 -0.9375 -0.9235 -0.9235 -0.8901 -0.8901 -0.8705 -0.8705 -0.8374 -0.8374 -0.8156 -0.8156 -0.7962 -0.7962 -0.7689 -0.7689 -0.7550 -0.7550 -0.7236 -0.7236 2.4840 2.4840 2.5269 2.5269 2.9629 2.9629 3.2133 3.2133 4.3109 4.3109 4.4365 4.4365 4.5033 4.5033 4.5648 4.5648 4.6507 4.6507 4.7001 4.7001 4.8672 4.8672 4.9168 4.9168 5.0307 5.0307 5.1282 5.1282 5.1986 5.1986 5.3071 5.3071 5.3725 5.3725 5.4841 5.4841 5.5461 5.5461 5.6437 5.6437 5.7441 5.7441 5.8144 5.8144 5.9927 5.9927 6.1414 6.1414 6.3358 6.3358 6.4707 6.4707 6.5691 6.5691 6.7179 6.7179 7.0304 7.0304 7.3526 7.3526 7.5953 7.5953 7.7007 7.7007 7.7544 7.7544 8.1308 8.1308 8.1838 8.1838 8.4739 8.4739 10.0650 10.0650 10.5875 10.5875 10.9978 10.9978 11.5707 11.5707 12.1627 12.1627 12.5131 12.5131 12.6617 12.6617 12.8700 12.8700 13.1584 13.1584 13.3546 13.3546 13.5417 13.5417 13.8978 13.8978 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 =-0.5000 0.0000 0.0000 ( 9518 PWs) bands (ev): -3.3334 -3.3334 -3.3334 -3.3334 -3.2173 -3.2173 -3.2173 -3.2173 -3.0630 -3.0630 -3.0630 -3.0630 -3.0236 -3.0236 -3.0236 -3.0236 -2.9091 -2.9091 -2.9091 -2.9091 -2.6651 -2.6651 -2.6651 -2.6651 -0.9546 -0.9546 -0.9546 -0.9546 -0.9336 -0.9336 -0.9336 -0.9336 -0.8912 -0.8912 -0.8912 -0.8912 -0.8271 -0.8271 -0.8271 -0.8271 -0.7904 -0.7904 -0.7904 -0.7904 -0.6910 -0.6910 -0.6910 -0.6910 2.6131 2.6131 2.6131 2.6131 3.2023 3.2023 3.2023 3.2023 4.3825 4.3825 4.3825 4.3825 4.5451 4.5451 4.5451 4.5451 4.7693 4.7693 4.7693 4.7693 4.9151 4.9151 4.9151 4.9151 5.0554 5.0554 5.0554 5.0554 5.2480 5.2480 5.2480 5.2480 5.3843 5.3843 5.3843 5.3843 5.6166 5.6166 5.6166 5.6166 5.7462 5.7462 5.7462 5.7462 6.0094 6.0094 6.0094 6.0094 6.2650 6.2650 6.2650 6.2650 6.3526 6.3526 6.3526 6.3526 6.8043 6.8043 6.8043 6.8043 7.2469 7.2469 7.2469 7.2469 7.3704 7.3704 7.3704 7.3704 8.7891 8.7891 8.7891 8.7891 10.9572 10.9572 10.9572 10.9572 11.6421 11.6421 11.6421 11.6421 12.2104 12.2104 12.2104 12.2104 12.4779 12.4779 12.4779 12.4779 13.0036 13.0036 13.0036 13.0036 13.6948 13.6948 13.6948 13.6948 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 =-0.5000 0.0000 0.1787 ( 9580 PWs) bands (ev): -3.3121 -3.3121 -3.3121 -3.3121 -3.2563 -3.2563 -3.2563 -3.2563 -3.0603 -3.0603 -3.0603 -3.0603 -3.0446 -3.0446 -3.0446 -3.0446 -2.8252 -2.8252 -2.8252 -2.8252 -2.7112 -2.7112 -2.7112 -2.7112 -0.9516 -0.9516 -0.9516 -0.9516 -0.9344 -0.9344 -0.9344 -0.9344 -0.8805 -0.8805 -0.8805 -0.8805 -0.8304 -0.8304 -0.8304 -0.8304 -0.7734 -0.7734 -0.7734 -0.7734 -0.7176 -0.7176 -0.7175 -0.7175 2.6974 2.6974 2.6974 2.6974 2.9558 2.9558 2.9558 2.9558 4.4995 4.4995 4.4995 4.4995 4.5986 4.5986 4.5986 4.5986 4.8369 4.8369 4.8369 4.8369 4.9055 4.9055 4.9055 4.9055 5.0416 5.0416 5.0416 5.0416 5.1720 5.1720 5.1720 5.1720 5.4425 5.4425 5.4425 5.4425 5.6015 5.6015 5.6015 5.6015 5.8259 5.8259 5.8259 5.8259 5.9785 5.9785 5.9785 5.9785 6.2229 6.2229 6.2229 6.2229 6.2710 6.2710 6.2710 6.2710 6.8931 6.8931 6.8931 6.8931 7.5615 7.5615 7.5615 7.5615 7.7676 7.7676 7.7676 7.7676 7.9727 7.9727 7.9727 7.9727 10.8315 10.8315 10.8315 10.8315 11.1509 11.1509 11.1509 11.1509 12.5093 12.5093 12.5093 12.5093 12.8241 12.8241 12.8241 12.8241 13.1334 13.1334 13.1334 13.1334 13.6076 13.6076 13.6076 13.6076 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 =-0.5000 0.2054 0.0000 ( 9550 PWs) bands (ev): -3.3587 -3.3587 -3.3457 -3.3457 -3.2132 -3.2132 -3.1736 -3.1736 -3.0650 -3.0650 -3.0579 -3.0579 -3.0277 -3.0277 -3.0237 -3.0237 -2.9340 -2.9340 -2.8922 -2.8922 -2.6699 -2.6699 -2.6419 -2.6419 -0.9582 -0.9582 -0.9510 -0.9510 -0.9450 -0.9450 -0.9346 -0.9346 -0.8905 -0.8905 -0.8896 -0.8896 -0.8220 -0.8220 -0.8210 -0.8210 -0.8001 -0.8001 -0.7820 -0.7820 -0.6953 -0.6953 -0.6913 -0.6913 2.5138 2.5138 2.5186 2.5186 3.3521 3.3521 3.3626 3.3626 4.2730 4.2730 4.2753 4.2753 4.5442 4.5442 4.5902 4.5902 4.6517 4.6517 4.6753 4.6753 4.8500 4.8500 4.8613 4.8613 5.0225 5.0225 5.0886 5.0886 5.1193 5.1193 5.1817 5.1817 5.3093 5.3093 5.3429 5.3429 5.5530 5.5530 5.6011 5.6011 5.7036 5.7036 5.7047 5.7047 5.8987 5.8987 6.0135 6.0135 6.2896 6.2896 6.2905 6.2905 6.4002 6.4002 6.4426 6.4426 6.7882 6.7882 6.8498 6.8498 7.8393 7.8393 7.8458 7.8458 8.1727 8.1727 8.1947 8.1947 8.6149 8.6149 8.6221 8.6221 9.6659 9.6659 9.7790 9.7790 11.1408 11.1408 11.2247 11.2247 12.2989 12.2989 12.5552 12.5552 12.7291 12.7291 13.1256 13.1256 13.4787 13.4787 13.5176 13.5176 13.6644 13.6644 13.8895 13.8895 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 =-0.5000 0.2054 0.1787 ( 9580 PWs) bands (ev): -3.3267 -3.3267 -3.3211 -3.3211 -3.2572 -3.2572 -3.2402 -3.2402 -3.0641 -3.0641 -3.0547 -3.0547 -3.0544 -3.0544 -3.0425 -3.0425 -2.8216 -2.8216 -2.8143 -2.8143 -2.7107 -2.7107 -2.6914 -2.6914 -0.9568 -0.9568 -0.9499 -0.9499 -0.9464 -0.9464 -0.9376 -0.9376 -0.8724 -0.8724 -0.8582 -0.8582 -0.8232 -0.8232 -0.8208 -0.8208 -0.7860 -0.7860 -0.7760 -0.7760 -0.7279 -0.7279 -0.7241 -0.7241 2.6221 2.6221 2.6266 2.6266 2.9811 2.9811 2.9884 2.9884 4.4470 4.4470 4.5134 4.5134 4.5627 4.5627 4.5758 4.5758 4.7127 4.7127 4.7463 4.7463 4.8392 4.8392 4.8583 4.8583 5.0424 5.0424 5.0845 5.0845 5.1440 5.1440 5.1875 5.1875 5.3010 5.3010 5.4042 5.4042 5.5158 5.5158 5.5558 5.5558 5.7489 5.7489 5.8071 5.8071 5.8897 5.8897 5.9048 5.9048 6.4334 6.4334 6.4962 6.4962 6.6060 6.6060 6.6180 6.6180 7.1616 7.1616 7.1833 7.1833 7.5461 7.5461 7.5468 7.5468 7.8557 7.8557 7.8858 7.8858 7.9862 7.9862 7.9895 7.9895 10.2959 10.2959 10.4376 10.4376 11.1414 11.1414 11.1505 11.1505 12.2847 12.2847 12.4435 12.4435 12.6063 12.6063 12.7675 12.7675 13.1066 13.1066 13.2315 13.2315 13.5524 13.5524 13.5594 13.5594 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 0.2054-0.1787 ( 9534 PWs) bands (ev): -3.4103 -3.4103 -3.3237 -3.3237 -3.2746 -3.2746 -3.2368 -3.2368 -3.0742 -3.0742 -3.0667 -3.0667 -3.0358 -3.0358 -3.0334 -3.0334 -3.0181 -3.0181 -2.9923 -2.9923 -2.8593 -2.8593 -2.7881 -2.7881 -0.9792 -0.9792 -0.9762 -0.9762 -0.9643 -0.9643 -0.9505 -0.9505 -0.8932 -0.8932 -0.8816 -0.8816 -0.8404 -0.8404 -0.8273 -0.8273 -0.7919 -0.7919 -0.7841 -0.7841 -0.7642 -0.7642 -0.7501 -0.7501 2.0564 2.0564 2.2210 2.2210 3.3333 3.3333 3.6405 3.6405 4.2086 4.2086 4.2921 4.2921 4.4158 4.4158 4.4916 4.4916 4.5648 4.5648 4.6153 4.6153 4.7204 4.7204 4.8997 4.8997 5.0257 5.0257 5.1559 5.1559 5.2898 5.2898 5.4210 5.4210 5.4567 5.4567 5.4971 5.4971 5.6073 5.6073 5.6660 5.6660 5.7166 5.7166 5.7577 5.7577 6.0056 6.0056 6.1929 6.1929 6.2504 6.2504 6.9703 6.9703 7.1423 7.1423 7.3353 7.3353 7.5285 7.5285 7.7274 7.7274 8.1856 8.1856 8.2990 8.2990 8.3597 8.3597 8.5164 8.5164 8.5485 8.5485 8.6722 8.6722 10.2836 10.2836 10.6589 10.6589 10.8887 10.8887 11.5564 11.5564 11.7437 11.7437 12.1607 12.1607 12.3118 12.3118 12.4826 12.4826 13.1864 13.1864 13.2944 13.2944 14.1574 14.1574 14.3604 14.3604 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 =-0.1667 0.2054-0.1787 ( 9551 PWs) bands (ev): -3.3769 -3.3769 -3.3212 -3.3212 -3.2725 -3.2725 -3.2497 -3.2497 -3.0700 -3.0700 -3.0573 -3.0573 -3.0415 -3.0415 -3.0343 -3.0343 -2.9986 -2.9986 -2.9363 -2.9363 -2.8204 -2.8204 -2.7608 -2.7608 -0.9788 -0.9788 -0.9682 -0.9682 -0.9525 -0.9525 -0.9310 -0.9310 -0.8880 -0.8880 -0.8829 -0.8829 -0.8414 -0.8414 -0.8298 -0.8298 -0.8026 -0.8026 -0.7854 -0.7854 -0.7557 -0.7557 -0.7383 -0.7383 2.1905 2.1905 2.3187 2.3187 3.2207 3.2207 3.4340 3.4340 4.2760 4.2760 4.3253 4.3253 4.4188 4.4188 4.4916 4.4916 4.5962 4.5962 4.6518 4.6518 4.8584 4.8584 4.9278 4.9278 5.0787 5.0787 5.1394 5.1394 5.2691 5.2691 5.3621 5.3621 5.4466 5.4466 5.5077 5.5077 5.5873 5.5873 5.6834 5.6834 5.7447 5.7447 5.8125 5.8125 6.0372 6.0372 6.1375 6.1375 6.2827 6.2827 6.6056 6.6056 6.7845 6.7845 7.0919 7.0919 7.4908 7.4908 7.6025 7.6025 7.8577 7.8577 8.0155 8.0155 8.2785 8.2785 8.3484 8.3484 8.4334 8.4334 8.7015 8.7015 10.1915 10.1915 10.5746 10.5746 11.2515 11.2515 11.5346 11.5346 11.9191 11.9191 12.0797 12.0797 12.5298 12.5298 12.7581 12.7581 13.3028 13.3028 13.5145 13.5145 13.8274 13.8274 14.0558 14.0558 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 =-0.3333 0.2054-0.1787 ( 9567 PWs) bands (ev): -3.3362 -3.3362 -3.3171 -3.3171 -3.2682 -3.2682 -3.2458 -3.2458 -3.0663 -3.0663 -3.0613 -3.0613 -3.0468 -3.0468 -3.0373 -3.0373 -2.9092 -2.9092 -2.8310 -2.8310 -2.7560 -2.7560 -2.7071 -2.7071 -0.9681 -0.9681 -0.9568 -0.9568 -0.9375 -0.9375 -0.9235 -0.9235 -0.8901 -0.8901 -0.8705 -0.8705 -0.8374 -0.8374 -0.8156 -0.8156 -0.7962 -0.7962 -0.7689 -0.7689 -0.7550 -0.7550 -0.7236 -0.7236 2.4840 2.4840 2.5269 2.5269 2.9630 2.9630 3.2132 3.2132 4.3109 4.3109 4.4365 4.4365 4.5033 4.5033 4.5648 4.5648 4.6507 4.6507 4.7001 4.7001 4.8672 4.8672 4.9168 4.9168 5.0307 5.0307 5.1282 5.1282 5.1986 5.1986 5.3071 5.3071 5.3725 5.3725 5.4841 5.4841 5.5461 5.5461 5.6437 5.6437 5.7441 5.7441 5.8145 5.8145 5.9927 5.9927 6.1414 6.1414 6.3358 6.3358 6.4707 6.4707 6.5691 6.5691 6.7179 6.7179 7.0304 7.0304 7.3526 7.3526 7.5953 7.5953 7.7007 7.7007 7.7544 7.7544 8.1308 8.1308 8.1838 8.1838 8.4739 8.4739 10.0650 10.0650 10.5875 10.5875 10.9978 10.9978 11.5707 11.5707 12.1626 12.1626 12.5131 12.5131 12.6617 12.6617 12.8700 12.8700 13.1584 13.1584 13.3546 13.3546 13.5417 13.5417 13.8978 13.8978 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 = 0.5000 0.2054-0.1787 ( 9580 PWs) bands (ev): -3.3267 -3.3267 -3.3211 -3.3211 -3.2572 -3.2572 -3.2402 -3.2402 -3.0641 -3.0641 -3.0547 -3.0547 -3.0544 -3.0544 -3.0425 -3.0425 -2.8216 -2.8216 -2.8143 -2.8143 -2.7107 -2.7107 -2.6914 -2.6914 -0.9568 -0.9568 -0.9499 -0.9499 -0.9464 -0.9464 -0.9376 -0.9376 -0.8724 -0.8724 -0.8582 -0.8582 -0.8232 -0.8232 -0.8209 -0.8209 -0.7860 -0.7860 -0.7760 -0.7760 -0.7279 -0.7279 -0.7241 -0.7241 2.6221 2.6221 2.6266 2.6266 2.9811 2.9811 2.9884 2.9884 4.4470 4.4470 4.5134 4.5134 4.5627 4.5627 4.5758 4.5758 4.7128 4.7128 4.7463 4.7463 4.8392 4.8392 4.8583 4.8583 5.0424 5.0424 5.0845 5.0845 5.1440 5.1440 5.1875 5.1875 5.3010 5.3010 5.4042 5.4042 5.5158 5.5158 5.5558 5.5558 5.7488 5.7488 5.8071 5.8071 5.8897 5.8897 5.9048 5.9048 6.4334 6.4334 6.4962 6.4962 6.6060 6.6060 6.6180 6.6180 7.1616 7.1616 7.1832 7.1832 7.5461 7.5461 7.5468 7.5468 7.8557 7.8557 7.8858 7.8858 7.9862 7.9862 7.9895 7.9895 10.2959 10.2959 10.4376 10.4376 11.1414 11.1414 11.1505 11.1505 12.2847 12.2847 12.4435 12.4435 12.6063 12.6063 12.7675 12.7675 13.1066 13.1066 13.2315 13.2315 13.5524 13.5524 13.5594 13.5594 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 9.3283 ev ! total energy = -886.94118601 Ry Harris-Foulkes estimate = -886.94118601 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.47973720 Ry hartree contribution = 171.09506832 Ry xc contribution = -238.46719311 Ry ewald contribution = -677.08932402 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file TlAgS.save init_run : 4.68s CPU 4.81s WALL ( 1 calls) electrons : 325.83s CPU 328.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 3.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 277.41s CPU 280.01s WALL ( 28 calls) sum_band : 42.86s CPU 43.27s WALL ( 28 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 28 calls) v_h : 0.01s CPU 0.01s WALL ( 28 calls) v_xc : 0.13s CPU 0.13s WALL ( 28 calls) newd : 5.29s CPU 5.33s WALL ( 28 calls) mix_rho : 0.18s CPU 0.18s WALL ( 28 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.12s WALL ( 1140 calls) cegterg : 258.88s CPU 261.18s WALL ( 560 calls) Called by sum_band: sum_band:bec : 8.21s CPU 8.23s WALL ( 560 calls) addusdens : 3.04s CPU 3.06s WALL ( 28 calls) Called by *egterg: h_psi : 142.32s CPU 143.91s WALL ( 1899 calls) s_psi : 30.00s CPU 29.97s WALL ( 1899 calls) g_psi : 0.37s CPU 0.37s WALL ( 1319 calls) cdiaghg : 52.56s CPU 53.09s WALL ( 1859 calls) cegterg:over : 12.01s CPU 12.11s WALL ( 1319 calls) cegterg:upda : 9.49s CPU 9.51s WALL ( 1319 calls) cegterg:last : 4.57s CPU 4.63s WALL ( 563 calls) cdiaghg:chol : 3.46s CPU 3.34s WALL ( 1859 calls) cdiaghg:inve : 2.38s CPU 2.54s WALL ( 1859 calls) cdiaghg:para : 4.58s CPU 4.55s WALL ( 3718 calls) Called by h_psi: h_psi:vloc : 96.61s CPU 98.14s WALL ( 1899 calls) h_psi:vnl : 44.92s CPU 44.96s WALL ( 1899 calls) add_vuspsi : 24.24s CPU 24.18s WALL ( 1899 calls) General routines calbec : 29.34s CPU 29.48s WALL ( 2459 calls) fft : 0.32s CPU 0.31s WALL ( 862 calls) ffts : 0.06s CPU 0.05s WALL ( 224 calls) fftw : 109.44s CPU 111.15s WALL ( 921332 calls) interpolate : 0.14s CPU 0.14s WALL ( 224 calls) Parallel routines fft_scatter : 41.84s CPU 41.91s WALL ( 922418 calls) PWSCF : 5m37.27s CPU 5m43.01s WALL This run was terminated on: 19:19:31 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=