Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 33 9 2954 2893 419 Max 36 34 10 2964 2922 430 Sum 2451 2427 671 213135 209395 30501 bravais-lattice index = 14 lattice parameter (alat) = 7.2868 a.u. unit-cell volume = 2165.7140 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 7.286783 celldm(2)= 1.800311 celldm(3)= 3.109180 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 1.800311 0.000000 ) a(3) = ( 0.000000 0.000000 3.109180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.555460 -0.000000 ) b(3) = ( 0.000000 0.000000 0.321628 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found (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 ) ( 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 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 0.1072094), wk = 0.0370370 k( 3) = ( 0.0000000 0.1851532 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1851532 0.1072094), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1072094), wk = 0.0740741 k( 7) = ( 0.1666667 0.1851532 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1851532 0.1072094), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1072094), wk = 0.0740741 k( 11) = ( 0.3333333 0.1851532 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1851532 0.1072094), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1072094), wk = 0.0370370 k( 15) = ( -0.5000000 0.1851532 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1851532 0.1072094), wk = 0.0370370 k( 17) = ( 0.0000000 0.1851532 -0.1072094), wk = 0.0370370 k( 18) = ( -0.1666667 0.1851532 -0.1072094), wk = 0.0740741 k( 19) = ( -0.3333333 0.1851532 -0.1072094), wk = 0.0740741 k( 20) = ( 0.5000000 0.1851532 -0.1072094), 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: 213135 G-vectors FFT dimensions: ( 45, 75, 135) Smooth grid: 209395 G-vectors FFT dimensions: ( 45, 75, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.64 Mb ( 770, 140) NL pseudopotentials 2.33 Mb ( 385, 396) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2956) G-vector shells 0.01 Mb ( 1492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.58 Mb ( 770, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.69 Mb ( 396, 2, 140) Arrays for rho mixing 0.82 Mb ( 6750, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.75090, renormalised to 116.00000 Starting wfc are 104 randomized atomic wfcs + 36 random wfc total cpu time spent up to now is 17.1 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.2 total cpu time spent up to now is 69.0 secs total energy = -898.37095644 Ry Harris-Foulkes estimate = -898.50934735 Ry estimated scf accuracy < 0.26194624 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 89.5 secs total energy = -898.41409465 Ry Harris-Foulkes estimate = -898.46401940 Ry estimated scf accuracy < 0.11306249 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 3.8 total cpu time spent up to now is 110.0 secs total energy = -898.38065529 Ry Harris-Foulkes estimate = -898.49877401 Ry estimated scf accuracy < 2.91282793 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 2.5 total cpu time spent up to now is 127.4 secs total energy = -898.41715956 Ry Harris-Foulkes estimate = -898.47765130 Ry estimated scf accuracy < 2.61395514 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 2.5 total cpu time spent up to now is 143.8 secs total energy = -898.44254252 Ry Harris-Foulkes estimate = -898.44840293 Ry estimated scf accuracy < 0.14603038 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 158.8 secs total energy = -898.44392380 Ry Harris-Foulkes estimate = -898.44481483 Ry estimated scf accuracy < 0.01012998 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 3.1 total cpu time spent up to now is 175.7 secs total energy = -898.44375410 Ry Harris-Foulkes estimate = -898.44437082 Ry estimated scf accuracy < 0.00688762 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 2.0 total cpu time spent up to now is 191.4 secs total energy = -898.44372870 Ry Harris-Foulkes estimate = -898.44404765 Ry estimated scf accuracy < 0.01540549 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -898.44386221 Ry Harris-Foulkes estimate = -898.44389719 Ry estimated scf accuracy < 0.00048356 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 4.6 total cpu time spent up to now is 225.1 secs total energy = -898.44387853 Ry Harris-Foulkes estimate = -898.44388559 Ry estimated scf accuracy < 0.00026450 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 240.8 secs total energy = -898.44388125 Ry Harris-Foulkes estimate = -898.44388160 Ry estimated scf accuracy < 0.00000269 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 259.8 secs total energy = -898.44388160 Ry Harris-Foulkes estimate = -898.44388167 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.8 total cpu time spent up to now is 278.8 secs total energy = -898.44388164 Ry Harris-Foulkes estimate = -898.44388166 Ry estimated scf accuracy < 0.00000047 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 294.3 secs total energy = -898.44388165 Ry Harris-Foulkes estimate = -898.44388165 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 309.2 secs total energy = -898.44388165 Ry Harris-Foulkes estimate = -898.44388165 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 324.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26205 PWs) bands (ev): -51.6627 -51.6627 -51.6627 -51.6627 -47.1678 -47.1678 -47.1678 -47.1678 -47.1673 -47.1673 -47.1673 -47.1673 -28.3928 -28.3928 -28.3928 -28.3928 -27.7850 -27.7850 -27.7850 -27.7850 -27.6322 -27.6322 -27.6321 -27.6321 -19.2145 -19.2145 -19.2140 -19.2140 -19.2092 -19.2092 -19.2086 -19.2086 -19.0388 -19.0388 -19.0380 -19.0380 -19.0357 -19.0357 -19.0344 -19.0344 -19.0336 -19.0336 -19.0335 -19.0335 -19.0245 -19.0245 -19.0244 -19.0244 -11.2270 -11.2270 -11.0330 -11.0330 -10.8864 -10.8864 -10.7432 -10.7432 -10.6655 -10.6655 -10.6576 -10.6576 -10.6356 -10.6356 -10.5686 -10.5686 -0.7239 -0.7239 -0.5896 -0.5896 -0.1569 -0.1569 -0.1042 -0.1042 0.1143 0.1143 0.1779 0.1779 0.2553 0.2553 0.5422 0.5422 0.8579 0.8579 0.8784 0.8784 0.9234 0.9234 0.9889 0.9889 1.0030 1.0030 1.2130 1.2130 1.3647 1.3647 1.3869 1.3869 1.4327 1.4327 1.5325 1.5325 1.6068 1.6068 1.7138 1.7138 1.7486 1.7486 1.8517 1.8517 1.9335 1.9335 2.0008 2.0008 6.0522 6.0522 6.0542 6.0542 6.4948 6.4948 6.5253 6.5253 6.6642 6.6642 6.7399 6.7399 7.2368 7.2368 7.2926 7.2926 7.7370 7.7370 7.7463 7.7463 7.7495 7.7495 9.0986 9.0986 9.4366 9.4366 9.8138 9.8139 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 0.0005 0.0005 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 k = 0.0000 0.0000 0.1072 ( 26202 PWs) bands (ev): -51.6627 -51.6627 -51.6627 -51.6627 -47.1678 -47.1678 -47.1678 -47.1678 -47.1673 -47.1673 -47.1673 -47.1673 -28.3928 -28.3928 -28.3928 -28.3928 -27.7850 -27.7850 -27.7850 -27.7850 -27.6322 -27.6322 -27.6321 -27.6321 -19.2144 -19.2144 -19.2142 -19.2142 -19.2091 -19.2091 -19.2087 -19.2087 -19.0387 -19.0387 -19.0383 -19.0383 -19.0353 -19.0353 -19.0347 -19.0347 -19.0336 -19.0336 -19.0336 -19.0336 -19.0245 -19.0245 -19.0244 -19.0244 -11.1950 -11.1950 -11.1095 -11.1095 -10.8047 -10.8047 -10.7360 -10.7360 -10.6960 -10.6960 -10.6950 -10.6950 -10.6044 -10.6044 -10.5764 -10.5764 -0.6603 -0.6603 -0.5837 -0.5837 -0.1676 -0.1676 -0.1303 -0.1303 -0.0666 -0.0666 0.0854 0.0854 0.4250 0.4250 0.5532 0.5532 0.8612 0.8612 0.8721 0.8721 0.9902 0.9902 1.0326 1.0326 1.1259 1.1259 1.1398 1.1398 1.2320 1.2320 1.4331 1.4331 1.5011 1.5011 1.6071 1.6071 1.6935 1.6935 1.7094 1.7094 1.7469 1.7469 1.7866 1.7866 1.8190 1.8190 1.9273 1.9273 6.0544 6.0544 6.0553 6.0553 6.5030 6.5030 6.5183 6.5183 6.6841 6.6841 6.7218 6.7218 7.2974 7.2974 7.3978 7.3978 7.7458 7.7458 7.7476 7.7476 7.8031 7.8031 8.4346 8.4346 9.8607 9.8607 9.9760 9.9762 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 0.0003 0.0003 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 k = 0.0000 0.1852-0.0000 ( 26168 PWs) bands (ev): -51.6627 -51.6627 -51.6627 -51.6627 -47.1677 -47.1677 -47.1677 -47.1677 -47.1675 -47.1675 -47.1674 -47.1674 -28.3928 -28.3928 -28.3928 -28.3928 -27.7850 -27.7850 -27.7850 -27.7850 -27.6322 -27.6322 -27.6321 -27.6321 -19.2131 -19.2131 -19.2127 -19.2127 -19.2105 -19.2105 -19.2099 -19.2099 -19.0381 -19.0381 -19.0374 -19.0374 -19.0361 -19.0361 -19.0354 -19.0354 -19.0315 -19.0315 -19.0311 -19.0311 -19.0269 -19.0269 -19.0266 -19.0266 -11.1540 -11.1540 -11.0392 -11.0392 -10.8342 -10.8342 -10.7747 -10.7747 -10.7227 -10.7227 -10.6999 -10.6999 -10.6281 -10.6281 -10.5818 -10.5818 -0.5684 -0.5684 -0.4323 -0.4323 -0.2118 -0.2118 0.0960 0.0960 0.1341 0.1341 0.2899 0.2899 0.4251 0.4251 0.5402 0.5402 0.5797 0.5797 0.8283 0.8283 0.8299 0.8299 1.0246 1.0246 1.1065 1.1065 1.1787 1.1787 1.2440 1.2440 1.2971 1.2971 1.3972 1.3972 1.4740 1.4740 1.5322 1.5322 1.5956 1.5956 1.7699 1.7699 1.7999 1.7999 1.8501 1.8501 1.9026 1.9026 6.0741 6.0741 6.0782 6.0782 6.5030 6.5030 6.5180 6.5180 6.6888 6.6888 6.7092 6.7092 7.4514 7.4514 7.6643 7.6643 7.6980 7.6980 7.6995 7.6995 8.0878 8.0878 9.2073 9.2073 9.3034 9.3035 9.5036 9.5039 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 0.0003 0.0003 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 k = 0.0000 0.1852 0.1072 ( 26191 PWs) bands (ev): -51.6627 -51.6627 -51.6627 -51.6627 -47.1677 -47.1677 -47.1677 -47.1677 -47.1675 -47.1675 -47.1674 -47.1674 -28.3928 -28.3928 -28.3928 -28.3928 -27.7850 -27.7850 -27.7850 -27.7850 -27.6322 -27.6322 -27.6321 -27.6321 -19.2130 -19.2130 -19.2128 -19.2128 -19.2104 -19.2104 -19.2101 -19.2101 -19.0379 -19.0379 -19.0376 -19.0376 -19.0359 -19.0359 -19.0356 -19.0356 -19.0314 -19.0314 -19.0312 -19.0312 -19.0268 -19.0268 -19.0267 -19.0267 -11.1308 -11.1308 -11.0750 -11.0750 -10.8248 -10.8248 -10.7821 -10.7821 -10.7227 -10.7227 -10.6565 -10.6565 -10.6448 -10.6448 -10.5980 -10.5980 -0.5341 -0.5341 -0.4610 -0.4610 -0.1441 -0.1441 -0.0028 -0.0028 0.0881 0.0881 0.1444 0.1444 0.5857 0.5857 0.6044 0.6044 0.7525 0.7525 0.8293 0.8293 0.8337 0.8337 0.9941 0.9941 1.0965 1.0965 1.1139 1.1139 1.1564 1.1564 1.1911 1.1911 1.4307 1.4307 1.4658 1.4658 1.5743 1.5743 1.6969 1.6969 1.7559 1.7559 1.7968 1.7968 1.8059 1.8059 1.9057 1.9057 6.0739 6.0739 6.0769 6.0769 6.5066 6.5066 6.5141 6.5141 6.6903 6.6903 6.7008 6.7008 7.4747 7.4747 7.5878 7.5878 7.6986 7.6986 7.6997 7.6997 8.3251 8.3251 8.8551 8.8551 9.3551 9.3551 9.5196 9.5197 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 0.0002 0.0002 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 k = 0.1667-0.0000-0.0000 ( 26201 PWs) bands (ev): -51.6624 -51.6624 -51.6624 -51.6624 -47.1677 -47.1677 -47.1677 -47.1677 -47.1672 -47.1672 -47.1672 -47.1672 -28.3941 -28.3941 -28.3941 -28.3941 -27.7877 -27.7877 -27.7877 -27.7877 -27.6331 -27.6331 -27.6331 -27.6331 -19.2151 -19.2151 -19.2147 -19.2147 -19.2107 -19.2107 -19.2099 -19.2099 -19.0397 -19.0397 -19.0384 -19.0384 -19.0370 -19.0370 -19.0361 -19.0361 -19.0354 -19.0354 -19.0348 -19.0348 -19.0248 -19.0248 -19.0245 -19.0245 -11.1494 -11.1494 -10.9716 -10.9716 -10.8465 -10.8465 -10.7167 -10.7167 -10.6509 -10.6509 -10.6505 -10.6505 -10.6304 -10.6304 -10.5659 -10.5659 -0.5775 -0.5775 -0.4766 -0.4766 -0.0710 -0.0710 -0.0371 -0.0371 0.1149 0.1149 0.1518 0.1518 0.2435 0.2435 0.3361 0.3361 0.4931 0.4931 0.6711 0.6711 0.7748 0.7748 0.9458 0.9458 1.0005 1.0005 1.0178 1.0178 1.1184 1.1184 1.2823 1.2823 1.3185 1.3185 1.3310 1.3310 1.5801 1.5801 1.6319 1.6319 1.6694 1.6694 1.7972 1.7972 1.8743 1.8743 1.9291 1.9291 6.3219 6.3219 6.3286 6.3286 6.4384 6.4384 6.4878 6.4878 6.5984 6.5984 6.6478 6.6478 7.4247 7.4247 7.6054 7.6054 7.6199 7.6199 7.6929 7.6929 7.9137 7.9137 9.4284 9.4284 9.5364 9.5364 10.3797 10.3797 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 0.9939 0.9939 0.9901 0.9901 0.0303 0.0303 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1072 ( 26184 PWs) bands (ev): -51.6624 -51.6624 -51.6624 -51.6624 -47.1677 -47.1677 -47.1677 -47.1677 -47.1672 -47.1672 -47.1672 -47.1672 -28.3941 -28.3941 -28.3941 -28.3941 -27.7877 -27.7877 -27.7877 -27.7877 -27.6331 -27.6331 -27.6331 -27.6331 -19.2150 -19.2150 -19.2148 -19.2148 -19.2105 -19.2105 -19.2100 -19.2100 -19.0396 -19.0396 -19.0386 -19.0386 -19.0367 -19.0367 -19.0363 -19.0363 -19.0354 -19.0354 -19.0348 -19.0348 -19.0248 -19.0248 -19.0245 -19.0245 -11.1201 -11.1201 -11.0421 -11.0421 -10.7729 -10.7729 -10.7098 -10.7098 -10.6819 -10.6819 -10.6785 -10.6785 -10.6016 -10.6016 -10.5750 -10.5750 -0.5356 -0.5356 -0.4793 -0.4793 -0.0661 -0.0661 -0.0610 -0.0610 -0.0006 -0.0006 0.0092 0.0092 0.3955 0.3955 0.4266 0.4266 0.6300 0.6300 0.6975 0.6975 0.8374 0.8374 0.8773 0.8773 0.9033 0.9033 0.9591 0.9591 1.1014 1.1014 1.1336 1.1336 1.3362 1.3362 1.4450 1.4450 1.5583 1.5583 1.6359 1.6359 1.7660 1.7660 1.7996 1.7996 1.8538 1.8538 1.8960 1.8960 6.3247 6.3247 6.3279 6.3279 6.4418 6.4418 6.4665 6.4665 6.6113 6.6113 6.6364 6.6364 7.4569 7.4569 7.5298 7.5298 7.6451 7.6451 7.7054 7.7054 8.1395 8.1395 8.7347 8.7347 10.1251 10.1251 10.3674 10.3674 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 0.9925 0.9925 0.9905 0.9905 0.0237 0.0237 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852-0.0000 ( 26180 PWs) bands (ev): -51.6624 -51.6624 -51.6624 -51.6624 -47.1676 -47.1676 -47.1676 -47.1676 -47.1674 -47.1674 -47.1673 -47.1673 -28.3941 -28.3941 -28.3941 -28.3941 -27.7877 -27.7877 -27.7877 -27.7877 -27.6331 -27.6331 -27.6331 -27.6331 -19.2141 -19.2141 -19.2136 -19.2136 -19.2116 -19.2116 -19.2110 -19.2110 -19.0398 -19.0398 -19.0392 -19.0392 -19.0371 -19.0371 -19.0367 -19.0367 -19.0323 -19.0323 -19.0319 -19.0319 -19.0271 -19.0271 -19.0268 -19.0268 -11.0816 -11.0816 -10.9748 -10.9748 -10.7987 -10.7987 -10.7514 -10.7514 -10.6996 -10.6996 -10.6865 -10.6865 -10.6244 -10.6244 -10.5797 -10.5797 -0.4474 -0.4474 -0.3310 -0.3310 -0.1111 -0.1111 0.0546 0.0546 0.1476 0.1476 0.2382 0.2382 0.2690 0.2690 0.4680 0.4680 0.5165 0.5165 0.6212 0.6212 0.7246 0.7246 0.8925 0.8925 0.9918 0.9918 1.0439 1.0439 1.0708 1.0708 1.1482 1.1482 1.2749 1.2749 1.3551 1.3551 1.4654 1.4654 1.5182 1.5182 1.6317 1.6317 1.7014 1.7014 1.8268 1.8268 1.8442 1.8442 6.3407 6.3407 6.3578 6.3578 6.4437 6.4437 6.4595 6.4595 6.6094 6.6094 6.6317 6.6317 7.3628 7.3628 7.3959 7.3959 7.6682 7.6682 7.7149 7.7149 8.7084 8.7084 9.5293 9.5293 9.6839 9.6839 9.9498 9.9498 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 0.9761 0.9761 0.9212 0.9212 0.0207 0.0207 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 0.1072 ( 26182 PWs) bands (ev): -51.6624 -51.6624 -51.6624 -51.6624 -47.1676 -47.1676 -47.1676 -47.1676 -47.1673 -47.1673 -47.1673 -47.1673 -28.3941 -28.3941 -28.3941 -28.3941 -27.7877 -27.7877 -27.7877 -27.7877 -27.6331 -27.6331 -27.6331 -27.6331 -19.2140 -19.2140 -19.2137 -19.2137 -19.2115 -19.2115 -19.2111 -19.2111 -19.0397 -19.0397 -19.0393 -19.0393 -19.0370 -19.0370 -19.0368 -19.0368 -19.0323 -19.0323 -19.0319 -19.0319 -19.0271 -19.0271 -19.0268 -19.0268 -11.0602 -11.0602 -11.0085 -11.0085 -10.7904 -10.7904 -10.7523 -10.7523 -10.7068 -10.7068 -10.6496 -10.6496 -10.6346 -10.6346 -10.5943 -10.5943 -0.4326 -0.4326 -0.3745 -0.3745 -0.0621 -0.0621 0.0097 0.0097 0.1142 0.1142 0.1476 0.1476 0.4476 0.4476 0.5245 0.5245 0.5499 0.5499 0.6539 0.6539 0.7912 0.7912 0.8588 0.8588 0.9098 0.9098 0.9799 0.9799 1.0128 1.0128 1.0573 1.0573 1.2796 1.2796 1.3889 1.3889 1.4527 1.4527 1.5142 1.5142 1.6665 1.6665 1.7434 1.7434 1.8266 1.8266 1.8568 1.8568 6.3434 6.3434 6.3532 6.3532 6.4503 6.4503 6.4607 6.4607 6.6078 6.6078 6.6236 6.6236 7.4022 7.4022 7.4402 7.4402 7.6152 7.6152 7.6696 7.6696 8.8549 8.8549 9.2201 9.2201 9.7722 9.7722 9.8584 9.8584 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 0.9711 0.9711 0.9425 0.9425 0.0128 0.0128 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26189 PWs) bands (ev): -51.6618 -51.6618 -51.6618 -51.6618 -47.1675 -47.1675 -47.1675 -47.1675 -47.1670 -47.1670 -47.1670 -47.1670 -28.3968 -28.3968 -28.3968 -28.3968 -27.7932 -27.7932 -27.7932 -27.7932 -27.6347 -27.6347 -27.6346 -27.6346 -19.2165 -19.2165 -19.2161 -19.2161 -19.2138 -19.2138 -19.2131 -19.2131 -19.0441 -19.0441 -19.0432 -19.0432 -19.0410 -19.0410 -19.0407 -19.0407 -19.0342 -19.0342 -19.0336 -19.0336 -19.0245 -19.0245 -19.0242 -19.0242 -10.9612 -10.9612 -10.8342 -10.8342 -10.7629 -10.7629 -10.6653 -10.6653 -10.6579 -10.6579 -10.6321 -10.6321 -10.6220 -10.6220 -10.5654 -10.5654 -0.4600 -0.4600 -0.2652 -0.2652 -0.2542 -0.2542 -0.1796 -0.1796 0.0090 0.0090 0.0256 0.0256 0.1438 0.1438 0.2288 0.2288 0.2474 0.2474 0.4478 0.4478 0.6218 0.6218 0.6382 0.6382 0.8409 0.8409 0.8560 0.8560 0.9774 0.9774 1.0705 1.0705 1.0828 1.0828 1.2622 1.2622 1.3570 1.3570 1.4989 1.4989 1.6666 1.6666 1.6869 1.6869 1.7725 1.7725 1.8041 1.8041 6.3097 6.3097 6.4051 6.4051 6.4496 6.4496 6.4971 6.4971 6.7063 6.7063 6.7193 6.7193 7.5733 7.5733 7.6975 7.6975 7.7044 7.7044 7.7091 7.7091 9.1434 9.1434 9.5276 9.5277 9.7452 9.7452 9.8694 9.8694 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 0.9975 0.9975 0.2651 0.2651 0.0135 0.0135 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1072 ( 26148 PWs) bands (ev): -51.6618 -51.6618 -51.6618 -51.6618 -47.1675 -47.1675 -47.1675 -47.1675 -47.1670 -47.1670 -47.1670 -47.1670 -28.3968 -28.3968 -28.3968 -28.3968 -27.7932 -27.7932 -27.7932 -27.7932 -27.6347 -27.6347 -27.6346 -27.6346 -19.2164 -19.2164 -19.2162 -19.2162 -19.2137 -19.2137 -19.2132 -19.2132 -19.0440 -19.0440 -19.0433 -19.0433 -19.0409 -19.0409 -19.0407 -19.0407 -19.0342 -19.0342 -19.0336 -19.0336 -19.0245 -19.0245 -19.0242 -19.0242 -10.9402 -10.9402 -10.8848 -10.8848 -10.7182 -10.7182 -10.6779 -10.6779 -10.6537 -10.6537 -10.6436 -10.6436 -10.6042 -10.6042 -10.5783 -10.5783 -0.4459 -0.4459 -0.3471 -0.3471 -0.1978 -0.1978 -0.1135 -0.1135 -0.0945 -0.0945 0.1161 0.1161 0.1362 0.1362 0.1607 0.1607 0.3065 0.3065 0.4202 0.4202 0.6218 0.6218 0.7344 0.7344 0.8090 0.8090 0.8355 0.8355 0.8545 0.8545 0.9860 0.9860 1.2366 1.2366 1.3142 1.3142 1.3968 1.3968 1.4389 1.4389 1.6138 1.6138 1.7204 1.7204 1.7751 1.7751 1.8025 1.8025 6.3438 6.3438 6.4188 6.4188 6.4268 6.4268 6.4670 6.4670 6.7102 6.7102 6.7171 6.7171 7.5633 7.5633 7.6059 7.6059 7.7487 7.7487 7.7799 7.7799 9.1591 9.1591 9.2693 9.2693 9.9816 9.9817 10.0960 10.0965 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 0.9702 0.9702 0.1166 0.1166 0.0680 0.0680 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852-0.0000 ( 26140 PWs) bands (ev): -51.6618 -51.6618 -51.6618 -51.6618 -47.1674 -47.1674 -47.1674 -47.1674 -47.1671 -47.1671 -47.1671 -47.1671 -28.3968 -28.3968 -28.3968 -28.3968 -27.7932 -27.7932 -27.7932 -27.7932 -27.6347 -27.6347 -27.6346 -27.6346 -19.2159 -19.2159 -19.2155 -19.2155 -19.2141 -19.2141 -19.2137 -19.2137 -19.0439 -19.0439 -19.0434 -19.0434 -19.0415 -19.0415 -19.0412 -19.0412 -19.0315 -19.0315 -19.0310 -19.0310 -19.0267 -19.0267 -19.0263 -19.0263 -10.9079 -10.9079 -10.8253 -10.8253 -10.7251 -10.7251 -10.7069 -10.7069 -10.6652 -10.6652 -10.6526 -10.6526 -10.6374 -10.6374 -10.5899 -10.5899 -0.3916 -0.3916 -0.3020 -0.3020 -0.1754 -0.1754 -0.0829 -0.0829 0.0413 0.0413 0.1179 0.1179 0.1324 0.1324 0.1838 0.1838 0.3087 0.3087 0.4316 0.4316 0.6609 0.6609 0.7311 0.7311 0.8057 0.8057 0.8850 0.8850 0.9336 0.9336 1.0672 1.0672 1.1452 1.1452 1.2213 1.2213 1.2425 1.2425 1.4417 1.4417 1.4840 1.4840 1.5959 1.5959 1.6697 1.6697 1.7936 1.7936 6.3163 6.3163 6.3836 6.3836 6.4448 6.4448 6.4629 6.4629 6.7337 6.7337 6.7361 6.7361 7.4660 7.4660 7.5059 7.5059 7.7364 7.7364 7.7518 7.7518 9.5510 9.5510 9.6183 9.6183 9.8877 9.8877 10.2718 10.2719 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9652 0.9652 0.5329 0.5329 0.0872 0.0872 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26148 PWs) bands (ev): -51.6616 -51.6616 -51.6616 -51.6616 -47.1674 -47.1674 -47.1674 -47.1674 -47.1669 -47.1669 -47.1669 -47.1669 -28.3983 -28.3983 -28.3982 -28.3982 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9957 0.9957 0.9619 0.9619 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 k =-0.5000 0.0000 0.1072 ( 26130 PWs) bands (ev): -51.6616 -51.6616 -51.6616 -51.6616 -47.1674 -47.1674 -47.1674 -47.1674 -47.1669 -47.1669 -47.1669 -47.1669 -28.3983 -28.3983 -28.3982 -28.3982 -27.7961 -27.7961 -27.7961 -27.7961 -27.6353 -27.6353 -27.6353 -27.6353 -19.2170 -19.2170 -19.2168 -19.2168 -19.2154 -19.2154 -19.2151 -19.2151 -19.0462 -19.0462 -19.0458 -19.0458 -19.0433 -19.0433 -19.0431 -19.0431 -19.0330 -19.0330 -19.0328 -19.0328 -19.0241 -19.0241 -19.0240 -19.0240 -10.7729 -10.7729 -10.7510 -10.7510 -10.7475 -10.7475 -10.7416 -10.7416 -10.6200 -10.6200 -10.6198 -10.6198 -10.6165 -10.6165 -10.5855 -10.5855 -0.6049 -0.6049 -0.4399 -0.4399 -0.4134 -0.4134 -0.1952 -0.1952 -0.1552 -0.1552 -0.0442 -0.0442 0.0460 0.0460 0.0909 0.0909 0.4714 0.4714 0.5408 0.5408 0.5913 0.5913 0.7129 0.7129 0.8460 0.8460 0.8730 0.8730 0.9304 0.9304 1.0867 1.0867 1.1011 1.1011 1.1965 1.1965 1.2100 1.2100 1.3376 1.3376 1.5652 1.5652 1.5770 1.5770 1.7076 1.7076 1.7361 1.7361 6.3257 6.3257 6.3291 6.3291 6.3472 6.3472 6.4543 6.4543 6.8080 6.8080 6.8343 6.8343 7.5966 7.5966 7.7085 7.7085 7.8569 7.8569 7.8616 7.8616 9.6673 9.6673 9.7360 9.7360 9.8672 9.8674 9.8850 9.9506 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 0.9920 0.9920 0.9897 0.9897 0.9620 0.9620 0.0096 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0.9814 1.0747 1.0747 1.1135 1.1135 1.3045 1.3045 1.3444 1.3444 1.3602 1.3602 1.5198 1.5198 1.5958 1.5958 1.7412 1.7412 6.3003 6.3003 6.3239 6.3239 6.3380 6.3380 6.4308 6.4308 6.8266 6.8266 6.8485 6.8485 7.6578 7.6578 7.7610 7.7610 7.7906 7.7906 7.7923 7.7923 9.4901 9.4901 9.6053 9.6053 9.8807 9.8807 10.2967 10.2968 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 0.9987 0.9987 0.9929 0.9929 0.9803 0.9803 0.0515 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 0.1072 ( 26158 PWs) bands (ev): -51.6616 -51.6616 -51.6616 -51.6616 -47.1673 -47.1673 -47.1673 -47.1673 -47.1670 -47.1670 -47.1670 -47.1670 -28.3983 -28.3983 -28.3983 -28.3983 -27.7961 -27.7961 -27.7961 -27.7961 -27.6353 -27.6353 -27.6353 -27.6353 -19.2166 -19.2166 -19.2164 -19.2164 -19.2157 -19.2157 -19.2155 -19.2155 -19.0458 -19.0458 -19.0454 -19.0454 -19.0442 -19.0442 -19.0439 -19.0439 -19.0306 -19.0306 -19.0304 -19.0304 -19.0261 -19.0261 -19.0260 -19.0260 -10.7404 -10.7404 -10.7190 -10.7190 -10.7165 -10.7165 -10.7148 -10.7148 -10.6533 -10.6533 -10.6525 -10.6525 -10.6451 -10.6451 -10.6198 -10.6198 -0.5251 -0.5251 -0.4008 -0.4008 -0.3781 -0.3781 -0.1893 -0.1893 -0.1212 -0.1212 -0.0017 -0.0017 0.0051 0.0051 0.0324 0.0324 0.5335 0.5335 0.6067 0.6067 0.6158 0.6158 0.7335 0.7335 0.8399 0.8399 0.9593 0.9593 0.9888 0.9888 1.0221 1.0221 1.0494 1.0494 1.1005 1.1005 1.3044 1.3044 1.3747 1.3747 1.4317 1.4317 1.4759 1.4759 1.5303 1.5303 1.6587 1.6587 6.3227 6.3227 6.3261 6.3261 6.3425 6.3425 6.4000 6.4000 6.8312 6.8312 6.8423 6.8423 7.6792 7.6792 7.7292 7.7292 7.7918 7.7918 7.7939 7.7939 9.6611 9.6611 9.6847 9.6847 9.7904 9.7904 10.1440 10.1440 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 0.9935 0.9935 0.9917 0.9917 0.9729 0.9729 0.3439 0.3439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852-0.1072 ( 26191 PWs) bands (ev): -51.6627 -51.6627 -51.6627 -51.6627 -47.1677 -47.1677 -47.1677 -47.1677 -47.1675 -47.1675 -47.1674 -47.1674 -28.3928 -28.3928 -28.3928 -28.3928 -27.7850 -27.7850 -27.7850 -27.7850 -27.6322 -27.6322 -27.6321 -27.6321 -19.2130 -19.2130 -19.2128 -19.2128 -19.2104 -19.2104 -19.2101 -19.2101 -19.0379 -19.0379 -19.0376 -19.0376 -19.0359 -19.0359 -19.0356 -19.0356 -19.0314 -19.0314 -19.0312 -19.0312 -19.0268 -19.0268 -19.0267 -19.0267 -11.1308 -11.1308 -11.0750 -11.0750 -10.8248 -10.8248 -10.7821 -10.7821 -10.7227 -10.7227 -10.6565 -10.6565 -10.6448 -10.6448 -10.5980 -10.5980 -0.5341 -0.5341 -0.4610 -0.4610 -0.1441 -0.1441 -0.0028 -0.0028 0.0881 0.0881 0.1444 0.1444 0.5857 0.5857 0.6044 0.6044 0.7525 0.7525 0.8293 0.8293 0.8337 0.8337 0.9941 0.9941 1.0965 1.0965 1.1139 1.1139 1.1563 1.1563 1.1911 1.1911 1.4307 1.4307 1.4658 1.4658 1.5743 1.5743 1.6969 1.6969 1.7559 1.7559 1.7968 1.7968 1.8059 1.8059 1.9057 1.9057 6.0739 6.0739 6.0769 6.0769 6.5066 6.5066 6.5141 6.5141 6.6903 6.6903 6.7008 6.7008 7.4747 7.4747 7.5878 7.5878 7.6986 7.6986 7.6997 7.6997 8.3251 8.3251 8.8551 8.8551 9.3551 9.3551 9.5196 9.5196 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 0.0002 0.0002 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 k =-0.1667 0.1852-0.1072 ( 26182 PWs) bands (ev): -51.6624 -51.6624 -51.6624 -51.6624 -47.1676 -47.1676 -47.1676 -47.1676 -47.1673 -47.1673 -47.1673 -47.1673 -28.3941 -28.3941 -28.3941 -28.3941 -27.7877 -27.7877 -27.7877 -27.7877 -27.6331 -27.6331 -27.6331 -27.6331 -19.2140 -19.2140 -19.2137 -19.2137 -19.2115 -19.2115 -19.2111 -19.2111 -19.0397 -19.0397 -19.0393 -19.0393 -19.0370 -19.0370 -19.0368 -19.0368 -19.0323 -19.0323 -19.0319 -19.0319 -19.0271 -19.0271 -19.0268 -19.0268 -11.0602 -11.0602 -11.0085 -11.0085 -10.7904 -10.7904 -10.7522 -10.7522 -10.7068 -10.7068 -10.6496 -10.6496 -10.6346 -10.6346 -10.5943 -10.5943 -0.4326 -0.4326 -0.3745 -0.3745 -0.0621 -0.0621 0.0097 0.0097 0.1142 0.1142 0.1477 0.1477 0.4476 0.4476 0.5245 0.5245 0.5499 0.5499 0.6539 0.6539 0.7912 0.7912 0.8588 0.8588 0.9098 0.9098 0.9799 0.9799 1.0128 1.0128 1.0573 1.0573 1.2795 1.2795 1.3889 1.3889 1.4527 1.4527 1.5142 1.5142 1.6665 1.6665 1.7434 1.7434 1.8266 1.8266 1.8568 1.8568 6.3434 6.3434 6.3532 6.3532 6.4503 6.4503 6.4607 6.4607 6.6078 6.6078 6.6237 6.6237 7.4022 7.4022 7.4402 7.4402 7.6152 7.6152 7.6696 7.6696 8.8549 8.8549 9.2201 9.2201 9.7723 9.7723 9.8584 9.8585 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 0.9711 0.9711 0.9425 0.9425 0.0128 0.0128 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852-0.1072 ( 26143 PWs) bands (ev): -51.6618 -51.6618 -51.6618 -51.6618 -47.1674 -47.1674 -47.1674 -47.1674 -47.1671 -47.1671 -47.1671 -47.1671 -28.3968 -28.3968 -28.3968 -28.3968 -27.7932 -27.7932 -27.7932 -27.7932 -27.6347 -27.6347 -27.6346 -27.6346 -19.2159 -19.2159 -19.2156 -19.2156 -19.2141 -19.2141 -19.2137 -19.2137 -19.0439 -19.0439 -19.0435 -19.0435 -19.0414 -19.0414 -19.0412 -19.0412 -19.0315 -19.0315 -19.0310 -19.0310 -19.0266 -19.0266 -19.0264 -19.0264 -10.8922 -10.8922 -10.8532 -10.8532 -10.7151 -10.7151 -10.6913 -10.6913 -10.6828 -10.6828 -10.6514 -10.6514 -10.6244 -10.6244 -10.5998 -10.5998 -0.3873 -0.3873 -0.3241 -0.3241 -0.1208 -0.1208 -0.0558 -0.0558 -0.0176 -0.0176 0.0560 0.0560 0.1131 0.1131 0.2029 0.2029 0.3890 0.3890 0.4177 0.4177 0.6735 0.6735 0.7629 0.7629 0.8208 0.8208 0.8811 0.8811 0.9303 0.9303 0.9836 0.9836 1.1426 1.1426 1.1641 1.1641 1.3118 1.3118 1.3894 1.3894 1.5776 1.5776 1.5982 1.5982 1.6797 1.6797 1.7520 1.7520 6.3460 6.3460 6.3894 6.3894 6.4231 6.4231 6.4453 6.4453 6.7344 6.7344 6.7359 6.7359 7.4998 7.4998 7.5453 7.5453 7.6836 7.6836 7.7263 7.7263 9.5516 9.5516 9.5698 9.5698 10.0364 10.0364 10.2886 10.2886 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 0.9652 0.9652 0.5328 0.5328 0.0873 0.0873 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852-0.1072 ( 26158 PWs) bands (ev): -51.6616 -51.6616 -51.6616 -51.6616 -47.1673 -47.1673 -47.1673 -47.1673 -47.1670 -47.1670 -47.1670 -47.1670 -28.3983 -28.3983 -28.3983 -28.3983 -27.7961 -27.7961 -27.7961 -27.7961 -27.6353 -27.6353 -27.6353 -27.6353 -19.2166 -19.2166 -19.2164 -19.2164 -19.2157 -19.2157 -19.2155 -19.2155 -19.0458 -19.0458 -19.0454 -19.0454 -19.0442 -19.0442 -19.0439 -19.0439 -19.0306 -19.0306 -19.0304 -19.0304 -19.0261 -19.0261 -19.0260 -19.0260 -10.7404 -10.7404 -10.7190 -10.7190 -10.7165 -10.7165 -10.7148 -10.7148 -10.6533 -10.6533 -10.6525 -10.6525 -10.6451 -10.6451 -10.6198 -10.6198 -0.5251 -0.5251 -0.4008 -0.4008 -0.3781 -0.3781 -0.1894 -0.1894 -0.1212 -0.1212 -0.0017 -0.0017 0.0051 0.0051 0.0324 0.0324 0.5335 0.5335 0.6068 0.6068 0.6158 0.6158 0.7335 0.7335 0.8399 0.8399 0.9593 0.9593 0.9888 0.9888 1.0221 1.0221 1.0494 1.0494 1.1005 1.1005 1.3044 1.3044 1.3747 1.3747 1.4317 1.4317 1.4759 1.4759 1.5303 1.5303 1.6587 1.6587 6.3227 6.3227 6.3261 6.3261 6.3425 6.3425 6.4000 6.4000 6.8312 6.8312 6.8423 6.8423 7.6792 7.6792 7.7292 7.7292 7.7918 7.7918 7.7939 7.7939 9.6611 9.6611 9.6847 9.6847 9.7904 9.7904 10.1440 10.1441 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 0.9935 0.9935 0.9917 0.9917 0.9729 0.9729 0.3439 0.3439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3912 ev ! total energy = -898.44388164 Ry Harris-Foulkes estimate = -898.44388165 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.44535318 Ry hartree contribution = 291.62524001 Ry xc contribution = -174.98585645 Ry ewald contribution = -500.63681389 Ry smearing contrib. (-TS) = -0.00109813 Ry convergence has been achieved in 16 iterations Writing output data file Na2TiCl4.save init_run : 5.45s CPU 5.60s WALL ( 1 calls) electrons : 304.76s CPU 307.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.08s CPU 5.15s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 261.00s CPU 262.97s WALL ( 17 calls) sum_band : 41.31s CPU 41.73s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.10s WALL ( 17 calls) newd : 2.19s CPU 2.22s WALL ( 17 calls) mix_rho : 0.16s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.05s WALL ( 700 calls) cegterg : 246.90s CPU 248.70s WALL ( 340 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.58s WALL ( 340 calls) addusdens : 0.82s CPU 0.84s WALL ( 17 calls) Called by *egterg: h_psi : 164.22s CPU 165.96s WALL ( 1279 calls) s_psi : 15.33s CPU 15.35s WALL ( 1279 calls) g_psi : 0.30s CPU 0.29s WALL ( 919 calls) cdiaghg : 35.10s CPU 35.26s WALL ( 1239 calls) cegterg:over : 12.77s CPU 12.74s WALL ( 919 calls) cegterg:upda : 8.72s CPU 8.76s WALL ( 919 calls) cegterg:last : 5.24s CPU 5.27s WALL ( 360 calls) cdiaghg:chol : 1.46s CPU 1.55s WALL ( 1239 calls) cdiaghg:inve : 1.27s CPU 1.20s WALL ( 1239 calls) cdiaghg:para : 2.40s CPU 2.46s WALL ( 2478 calls) Called by h_psi: h_psi:vloc : 131.88s CPU 133.55s WALL ( 1279 calls) h_psi:vnl : 31.62s CPU 31.64s WALL ( 1279 calls) add_vuspsi : 16.44s CPU 16.45s WALL ( 1279 calls) General routines calbec : 21.40s CPU 21.45s WALL ( 1619 calls) fft : 0.29s CPU 0.32s WALL ( 521 calls) ffts : 0.08s CPU 0.08s WALL ( 136 calls) fftw : 155.57s CPU 157.38s WALL ( 540616 calls) interpolate : 0.17s CPU 0.17s WALL ( 136 calls) Parallel routines fft_scatter : 89.90s CPU 91.39s WALL ( 541273 calls) PWSCF : 5m24.61s CPU 5m44.44s WALL This run was terminated on: 9:34:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=