Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:48:35 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 80 23 14079 3044 473 Max 227 81 24 14080 3059 478 Sum 7219 2587 745 450543 97675 15199 bravais-lattice index = 14 lattice parameter (alat) = 13.4666 a.u. unit-cell volume = 1929.8786 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.466637 celldm(2)= 1.000000 celldm(3)= 0.911900 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.499051 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.499051 0.866573 0.000000 ) a(3) = ( 0.000000 0.000000 0.911900 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.575890 -0.000000 ) b(2) = ( 0.000000 1.153971 -0.000000 ) b(3) = ( 0.000000 0.000000 1.096611 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 I 7.00 126.90450 I( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2741527), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5483054), wk = 0.0156250 k( 4) = ( 0.0000000 0.2884928 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2884928 0.2741527), wk = 0.0625000 k( 6) = ( 0.0000000 0.2884928 -0.5483054), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5769856 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5769856 0.2741527), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5769856 -0.5483054), wk = 0.0156250 k( 10) = ( 0.2500000 0.1439725 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1439725 0.2741527), wk = 0.0625000 k( 12) = ( 0.2500000 0.1439725 -0.5483054), wk = 0.0312500 k( 13) = ( 0.2500000 0.4324653 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4324653 0.2741527), wk = 0.0625000 k( 15) = ( 0.2500000 0.4324653 -0.5483054), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330130 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330130 0.2741527), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330130 -0.5483054), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1445203 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1445203 0.2741527), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1445203 -0.5483054), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2879450 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2879450 0.2741527), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2879450 -0.5483054), wk = 0.0156250 k( 25) = ( -0.5000000 0.0005477 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0005477 0.2741527), wk = 0.0625000 k( 27) = ( -0.5000000 0.0005477 -0.5483054), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8649306 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8649306 0.2741527), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8649306 -0.5483054), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 450543 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 97675 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 800, 80) NL pseudopotentials 1.66 Mb ( 400, 272) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.11 Mb ( 14080) G-vector shells 0.05 Mb ( 7013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.91 Mb ( 800, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.66 Mb ( 272, 2, 80) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 65.99656, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.4 secs total energy = -440.23330469 Ry Harris-Foulkes estimate = -440.29493451 Ry estimated scf accuracy < 0.18540548 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.1 secs total energy = -440.24105781 Ry Harris-Foulkes estimate = -440.25841474 Ry estimated scf accuracy < 0.05997982 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 2.6 total cpu time spent up to now is 78.3 secs total energy = -440.24739601 Ry Harris-Foulkes estimate = -440.25187950 Ry estimated scf accuracy < 0.02299225 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.4 total cpu time spent up to now is 94.1 secs total energy = -440.25021678 Ry Harris-Foulkes estimate = -440.24996618 Ry estimated scf accuracy < 0.00210238 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 6.2 total cpu time spent up to now is 114.4 secs total energy = -440.25044105 Ry Harris-Foulkes estimate = -440.25043143 Ry estimated scf accuracy < 0.00027974 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 2.3 total cpu time spent up to now is 130.9 secs total energy = -440.25047889 Ry Harris-Foulkes estimate = -440.25047699 Ry estimated scf accuracy < 0.00001987 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.3 total cpu time spent up to now is 150.0 secs total energy = -440.25048704 Ry Harris-Foulkes estimate = -440.25048460 Ry estimated scf accuracy < 0.00000374 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.5 secs total energy = -440.25048934 Ry Harris-Foulkes estimate = -440.25048844 Ry estimated scf accuracy < 0.00000220 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 186.0 secs total energy = -440.25049058 Ry Harris-Foulkes estimate = -440.25048972 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.7 total cpu time spent up to now is 203.1 secs total energy = -440.25049114 Ry Harris-Foulkes estimate = -440.25049066 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.3 total cpu time spent up to now is 218.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12189 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7786 -28.7786 -28.5697 -28.5697 -28.4508 -28.4508 -8.4172 -8.4172 -7.6572 -7.6572 -7.5348 -7.5348 -7.3823 -7.3823 -7.2960 -7.2960 -7.2301 -7.2301 -0.0013 -0.0013 0.0813 0.0813 0.7510 0.7510 1.2668 1.2668 1.3293 1.3293 1.3962 1.3962 1.9958 1.9958 2.1133 2.1133 2.1307 2.1307 2.1519 2.1519 2.3512 2.3512 2.3821 2.3821 2.5385 2.5385 3.0003 3.0003 3.2691 3.2691 3.3179 3.3179 4.4440 4.4440 4.5218 4.5218 4.7065 4.7065 5.7946 5.7946 5.8083 5.8083 5.9351 5.9351 5.9723 5.9723 6.4275 6.4275 6.4845 6.4845 6.7960 6.7960 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 0.0000 0.0000 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 0.2742 ( 12248 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3637 -29.3633 -29.3589 -29.3585 -28.7952 -28.7951 -28.7807 -28.7806 -28.5569 -28.5565 -28.4653 -28.4649 -8.3131 -8.3129 -7.6548 -7.6547 -7.6426 -7.6423 -7.4040 -7.4039 -7.3105 -7.3105 -7.2290 -7.2289 0.1633 0.1675 0.4771 0.4775 0.6898 0.7107 1.0386 1.0473 1.1053 1.1339 1.2938 1.3424 1.5084 1.5232 2.0502 2.0700 2.1818 2.2264 2.2879 2.3337 2.4228 2.4419 2.4680 2.5059 2.8614 2.9329 3.0252 3.0932 3.1220 3.1794 3.3726 3.3786 3.9334 3.9543 4.3415 4.3446 5.0993 5.1003 5.7085 5.7384 5.7460 5.7539 5.8939 5.9204 5.9255 5.9321 6.4604 6.4636 6.7604 6.7819 6.8049 6.8219 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 0.0000 0.0000 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 0.0000-0.5483 ( 12256 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3595 -29.3595 -28.7922 -28.7922 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -8.1310 -8.1310 -7.8492 -7.8492 -7.6523 -7.6523 -7.4135 -7.4135 -7.3144 -7.3144 -7.2277 -7.2277 0.4751 0.4751 0.6817 0.6817 0.7086 0.7086 0.8689 0.8689 1.1410 1.1410 1.2420 1.2420 1.5141 1.5141 1.7477 1.7477 2.2374 2.2374 2.3037 2.3037 2.4389 2.4389 2.4822 2.4822 2.6410 2.6410 2.7141 2.7141 3.5197 3.5197 3.7236 3.7236 3.8794 3.8794 4.1323 4.1323 5.4957 5.4957 5.7049 5.7049 5.7653 5.7653 5.7863 5.7863 5.8251 5.8251 5.9872 5.9872 7.2728 7.2728 7.2991 7.2991 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 0.9938 0.9938 0.0000 0.0000 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 0.2885-0.0000 ( 12202 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7786 -28.7786 -28.5697 -28.5697 -28.4509 -28.4509 -8.3293 -8.3292 -7.7122 -7.7118 -7.5539 -7.5537 -7.4360 -7.4358 -7.2840 -7.2837 -7.2397 -7.2396 0.0947 0.0977 0.2144 0.2151 0.8130 0.8251 1.0667 1.0929 1.3098 1.3628 1.6082 1.6329 1.8636 1.8958 1.9918 2.0252 2.2003 2.2067 2.2240 2.2563 2.3398 2.4123 2.4508 2.4711 2.5034 2.6038 2.8212 2.8240 3.0383 3.0888 3.6132 3.6518 3.9458 3.9594 4.3041 4.3044 4.7133 4.7180 5.7618 5.7648 5.8020 5.8024 5.8123 5.8144 5.9422 5.9442 6.5118 6.5129 6.7063 6.7093 6.9150 6.9164 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 0.0000 0.0000 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 0.2885 0.2742 ( 12232 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3633 -29.3589 -29.3585 -28.7952 -28.7951 -28.7807 -28.7806 -28.5569 -28.5565 -28.4652 -28.4649 -8.2321 -8.2319 -7.7010 -7.7007 -7.6049 -7.6045 -7.4749 -7.4745 -7.3220 -7.3218 -7.2532 -7.2531 0.1729 0.1886 0.4835 0.5021 0.7530 0.7890 0.8853 0.9599 1.0405 1.1379 1.5814 1.6286 1.6911 1.7488 1.9698 2.0416 2.1247 2.1799 2.2588 2.3274 2.3962 2.4449 2.5209 2.6201 2.7851 2.8600 2.9081 2.9948 3.2344 3.2784 3.4295 3.4742 3.7054 3.7782 4.1124 4.1222 5.1660 5.1692 5.6868 5.7212 5.7426 5.7498 5.7925 5.8180 5.8861 5.9042 6.5489 6.5570 6.7190 6.7366 6.7805 6.7918 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 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 k = 0.0000 0.2885-0.5483 ( 12240 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -8.0684 -8.0682 -7.7779 -7.7779 -7.6889 -7.6886 -7.4546 -7.4545 -7.3667 -7.3666 -7.2629 -7.2628 0.3029 0.3252 0.5260 0.5273 0.7226 0.7763 0.8921 0.9037 1.3386 1.3406 1.4727 1.4846 1.5387 1.5666 1.6937 1.7428 2.1894 2.2632 2.2936 2.3390 2.4132 2.4604 2.5497 2.5807 2.8174 2.8454 2.9874 2.9996 3.3785 3.4393 3.5725 3.6173 3.7456 3.7909 3.9387 3.9682 5.5217 5.5367 5.6545 5.6781 5.7152 5.7305 5.7591 5.7671 5.8100 5.8164 6.1195 6.1204 7.0392 7.0624 7.0699 7.0883 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 0.9594 0.8871 0.0014 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 k = 0.0000-0.5770 0.0000 ( 12186 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.2008 -8.2008 -7.8119 -7.8119 -7.6109 -7.6109 -7.4347 -7.4347 -7.2816 -7.2816 -7.2513 -7.2513 0.1620 0.1620 0.4071 0.4071 1.0075 1.0075 1.1229 1.1229 1.2387 1.2387 1.7212 1.7212 1.7796 1.7796 1.9121 1.9121 2.0330 2.0330 2.1619 2.1619 2.3516 2.3516 2.3914 2.3914 2.6090 2.6090 2.7717 2.7717 3.2461 3.2461 3.5210 3.5210 4.0301 4.0301 4.1310 4.1310 4.6654 4.6654 5.5382 5.5382 5.7870 5.7870 5.7978 5.7978 5.9088 5.9088 6.5248 6.5248 6.9606 6.9606 7.0438 7.0438 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 0.8753 0.8753 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 = 0.0000-0.5770 0.2742 ( 12214 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7806 -28.5569 -28.5565 -28.4653 -28.4649 -8.1152 -8.1149 -7.7806 -7.7805 -7.5803 -7.5802 -7.5226 -7.5222 -7.3411 -7.3409 -7.2820 -7.2819 0.1723 0.1967 0.5046 0.5313 0.8782 0.9094 1.0005 1.0351 1.1112 1.1302 1.6077 1.6572 1.7830 1.8029 1.8486 1.9349 1.9971 2.0334 2.2958 2.3250 2.4138 2.4453 2.4885 2.5300 2.8252 2.8683 2.9273 3.0591 3.2136 3.2784 3.5071 3.5854 3.7537 3.7847 3.9819 4.0158 5.1629 5.1670 5.5577 5.5648 5.7269 5.7305 5.7571 5.7627 5.8519 5.8741 6.5798 6.5939 6.7994 6.8167 6.8761 6.8880 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 0.6262 0.4981 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 = 0.0000-0.5770-0.5483 ( 12224 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -7.9809 -7.9809 -7.7452 -7.7452 -7.6664 -7.6664 -7.5007 -7.5007 -7.4611 -7.4611 -7.2964 -7.2964 0.2595 0.2595 0.4680 0.4680 0.9247 0.9247 1.0254 1.0254 1.0642 1.0642 1.2319 1.2319 1.9293 1.9293 1.9842 1.9842 2.1874 2.1874 2.2192 2.2192 2.4611 2.4611 2.5597 2.5597 3.0448 3.0448 3.1506 3.1506 3.4409 3.4409 3.6089 3.6089 3.6673 3.6673 3.8264 3.8264 5.5313 5.5313 5.6562 5.6562 5.6816 5.6816 5.7294 5.7294 5.7662 5.7662 6.2038 6.2038 6.8873 6.8873 6.9014 6.9014 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 0.9209 0.9209 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1440-0.0000 ( 12202 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7786 -28.7786 -28.5697 -28.5697 -28.4509 -28.4509 -8.3293 -8.3292 -7.7122 -7.7118 -7.5539 -7.5537 -7.4360 -7.4358 -7.2840 -7.2837 -7.2397 -7.2396 0.0947 0.0977 0.2144 0.2151 0.8130 0.8251 1.0667 1.0929 1.3098 1.3628 1.6082 1.6329 1.8636 1.8958 1.9918 2.0252 2.2003 2.2067 2.2240 2.2563 2.3398 2.4123 2.4508 2.4711 2.5034 2.6038 2.8212 2.8240 3.0383 3.0888 3.6132 3.6518 3.9458 3.9594 4.3041 4.3044 4.7133 4.7180 5.7618 5.7648 5.8020 5.8024 5.8123 5.8144 5.9422 5.9442 6.5118 6.5129 6.7063 6.7093 6.9150 6.9164 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 0.0000 0.0000 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 = 0.2500 0.1440 0.2742 ( 12232 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3633 -29.3589 -29.3585 -28.7952 -28.7951 -28.7807 -28.7806 -28.5569 -28.5565 -28.4652 -28.4649 -8.2321 -8.2319 -7.7010 -7.7007 -7.6049 -7.6045 -7.4749 -7.4745 -7.3220 -7.3218 -7.2532 -7.2531 0.1729 0.1886 0.4835 0.5021 0.7530 0.7890 0.8853 0.9599 1.0405 1.1379 1.5814 1.6286 1.6911 1.7488 1.9698 2.0416 2.1247 2.1799 2.2588 2.3274 2.3962 2.4449 2.5209 2.6201 2.7851 2.8600 2.9081 2.9948 3.2344 3.2784 3.4295 3.4742 3.7054 3.7782 4.1124 4.1222 5.1660 5.1692 5.6868 5.7212 5.7426 5.7498 5.7925 5.8180 5.8861 5.9042 6.5489 6.5570 6.7190 6.7366 6.7805 6.7918 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 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 k = 0.2500 0.1440-0.5483 ( 12240 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -8.0684 -8.0682 -7.7779 -7.7779 -7.6889 -7.6886 -7.4546 -7.4545 -7.3667 -7.3666 -7.2629 -7.2628 0.3029 0.3252 0.5260 0.5273 0.7226 0.7763 0.8921 0.9037 1.3386 1.3406 1.4727 1.4846 1.5387 1.5666 1.6937 1.7428 2.1894 2.2632 2.2936 2.3390 2.4132 2.4604 2.5497 2.5807 2.8174 2.8454 2.9874 2.9996 3.3785 3.4393 3.5725 3.6173 3.7456 3.7909 3.9387 3.9682 5.5217 5.5367 5.6545 5.6781 5.7152 5.7305 5.7591 5.7671 5.8100 5.8164 6.1195 6.1204 7.0392 7.0624 7.0699 7.0883 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 0.9594 0.8871 0.0014 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 k = 0.2500 0.4325-0.0000 ( 12215 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3584 -29.3584 -28.7973 -28.7973 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.2070 -8.2070 -7.7736 -7.7736 -7.6480 -7.6480 -7.4380 -7.4380 -7.2709 -7.2709 -7.2544 -7.2544 0.2534 0.2534 0.3989 0.3989 0.9168 0.9168 1.0983 1.0983 1.2834 1.2834 1.6084 1.6084 1.6925 1.6925 1.8463 1.8463 1.9476 1.9476 2.3597 2.3597 2.4447 2.4447 2.5441 2.5441 2.5978 2.5978 2.7787 2.7787 3.2193 3.2193 3.4840 3.4840 3.9520 3.9520 4.1550 4.1550 4.6570 4.6570 5.6553 5.6553 5.7826 5.7826 5.7969 5.7969 5.8284 5.8284 6.7055 6.7055 6.8463 6.8463 6.9921 6.9921 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4325 0.2742 ( 12216 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7806 -28.5569 -28.5565 -28.4653 -28.4649 -8.1211 -8.1209 -7.7541 -7.7541 -7.6013 -7.6012 -7.5279 -7.5275 -7.3265 -7.3263 -7.2913 -7.2913 0.2371 0.2477 0.5904 0.6024 0.7919 0.8394 0.9115 0.9719 1.0698 1.1643 1.5268 1.5600 1.6839 1.7237 1.9500 2.0118 2.1108 2.1449 2.2461 2.2909 2.3415 2.3687 2.5687 2.5924 2.8372 2.8594 2.9361 3.0596 3.3099 3.3391 3.4838 3.5722 3.7156 3.7270 4.0527 4.0602 5.1610 5.1614 5.6264 5.6498 5.7211 5.7325 5.7561 5.7673 5.7958 5.8117 6.6417 6.6446 6.7340 6.7581 6.8035 6.8104 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 0.0106 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4325-0.5483 ( 12190 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4856 -28.4856 -7.9859 -7.9859 -7.7327 -7.7327 -7.6745 -7.6745 -7.5085 -7.5085 -7.4361 -7.4361 -7.3136 -7.3136 0.3378 0.3378 0.5551 0.5551 0.7895 0.7895 0.9079 0.9079 1.0865 1.0865 1.2359 1.2359 1.8878 1.8878 2.0271 2.0271 2.1990 2.1990 2.2374 2.2374 2.4456 2.4456 2.5512 2.5512 3.0423 3.0423 3.1694 3.1694 3.4115 3.4115 3.6273 3.6273 3.7330 3.7330 3.8485 3.8485 5.5744 5.5744 5.6089 5.6089 5.6876 5.6876 5.7161 5.7161 5.7817 5.7817 6.1866 6.1866 6.9009 6.9009 6.9299 6.9299 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 0.3303 0.3303 0.0374 0.0374 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 12221 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3584 -29.3584 -28.7973 -28.7973 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.1959 -8.1957 -7.8200 -7.8196 -7.6166 -7.6164 -7.4152 -7.4151 -7.3022 -7.3020 -7.2428 -7.2427 0.2747 0.2803 0.4083 0.4084 0.8748 0.9022 1.0771 1.1071 1.2725 1.3133 1.5811 1.5914 1.6462 1.6921 1.8084 1.8630 1.9372 1.9808 2.3769 2.3783 2.4322 2.4921 2.5139 2.5539 2.5924 2.6319 2.7811 2.7912 3.1891 3.2101 3.4549 3.5022 3.9503 3.9859 4.1520 4.1689 4.6600 4.6605 5.6573 5.6602 5.7797 5.7843 5.7975 5.7981 5.8292 5.8295 6.6571 6.6579 6.8355 6.8367 7.0453 7.0456 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 0.0011 0.0009 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 = 0.2500-0.4330 0.2742 ( 12210 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7805 -28.5568 -28.5565 -28.4653 -28.4649 -8.1090 -8.1087 -7.7944 -7.7940 -7.5984 -7.5980 -7.4852 -7.4849 -7.3409 -7.3405 -7.2950 -7.2948 0.2533 0.2714 0.5736 0.5927 0.7868 0.8173 0.8990 0.9593 1.1200 1.1621 1.4955 1.5232 1.6690 1.7272 1.9826 2.0218 2.0810 2.1176 2.2971 2.3163 2.3503 2.3992 2.5460 2.6232 2.8102 2.8693 2.9734 3.0582 3.2970 3.3213 3.5067 3.5257 3.6927 3.7442 4.0423 4.0717 5.1638 5.1681 5.6367 5.6566 5.7187 5.7317 5.7461 5.7602 5.7943 5.8197 6.6054 6.6130 6.7188 6.7302 6.8546 6.8700 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 0.0050 0.0012 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 = 0.2500-0.4330-0.5483 ( 12192 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4856 -28.4856 -7.9704 -7.9702 -7.7645 -7.7642 -7.6824 -7.6824 -7.4925 -7.4924 -7.4010 -7.4008 -7.3409 -7.3407 0.3476 0.3679 0.5118 0.5253 0.7245 0.7705 0.9170 0.9568 1.1045 1.1194 1.2293 1.2470 1.8811 1.9029 1.9855 2.0274 2.1888 2.2243 2.2558 2.2914 2.3708 2.4194 2.6050 2.6058 3.0570 3.0943 3.1179 3.1707 3.4407 3.4819 3.5346 3.6002 3.6544 3.6635 3.8779 3.8949 5.5794 5.6009 5.6290 5.6482 5.6735 5.6861 5.6966 5.7102 5.7624 5.7624 6.1981 6.1990 6.9098 6.9170 6.9769 6.9872 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 0.2537 0.0657 0.0088 0.0022 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1445 0.0000 ( 12205 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7786 -28.7786 -28.5697 -28.5697 -28.4509 -28.4509 -8.3241 -8.3239 -7.7413 -7.7409 -7.5417 -7.5416 -7.4011 -7.4006 -7.3076 -7.3073 -7.2400 -7.2398 0.1168 0.1250 0.2180 0.2188 0.7798 0.7973 1.0673 1.0837 1.3254 1.3532 1.5695 1.6136 1.8425 1.8968 2.0333 2.0818 2.1643 2.2100 2.2256 2.2631 2.3557 2.3646 2.4145 2.4940 2.5653 2.6589 2.7651 2.8266 3.0223 3.0704 3.5859 3.6766 3.9249 3.9938 4.3131 4.3268 4.7174 4.7292 5.7638 5.7710 5.8025 5.8042 5.8130 5.8188 5.9369 5.9438 6.4446 6.4453 6.7491 6.7502 6.9323 6.9355 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 0.0000 0.0000 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 = 0.2500-0.1445 0.2742 ( 12237 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3633 -29.3589 -29.3585 -28.7952 -28.7951 -28.7807 -28.7806 -28.5569 -28.5565 -28.4652 -28.4649 -8.2265 -8.2263 -7.7271 -7.7268 -7.6070 -7.6065 -7.4354 -7.4350 -7.3287 -7.3284 -7.2637 -7.2635 0.1935 0.2106 0.4692 0.5019 0.7196 0.7668 0.8951 0.9255 1.0876 1.1261 1.5703 1.6192 1.7114 1.7527 1.9642 1.9899 2.1383 2.2029 2.2373 2.3232 2.4035 2.4950 2.5330 2.6184 2.8305 2.8810 2.9296 2.9652 3.2277 3.2474 3.4242 3.4724 3.7071 3.7658 4.0904 4.1255 5.1723 5.1755 5.6949 5.7308 5.7420 5.7523 5.7874 5.8087 5.8861 5.9026 6.5337 6.5443 6.7300 6.7514 6.7871 6.8039 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 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 k = 0.2500-0.1445-0.5483 ( 12254 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7922 -28.7922 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -8.0610 -8.0608 -7.7811 -7.7811 -7.7088 -7.7085 -7.4421 -7.4420 -7.3415 -7.3410 -7.2852 -7.2849 0.3184 0.3499 0.4734 0.5039 0.6840 0.7450 0.8961 0.9717 1.3689 1.3842 1.4774 1.4823 1.5198 1.5533 1.6966 1.7182 2.2215 2.2402 2.3051 2.3375 2.4077 2.4095 2.5950 2.6178 2.8300 2.8839 2.9729 2.9971 3.4426 3.4449 3.5223 3.5905 3.7059 3.7170 3.9458 3.9986 5.5403 5.5472 5.6813 5.6970 5.7137 5.7169 5.7420 5.7643 5.7956 5.7977 6.1291 6.1342 7.0311 7.0723 7.1580 7.1657 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 0.8579 0.7838 0.0002 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 k =-0.5000-0.2879 0.0000 ( 12186 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.2008 -8.2008 -7.8119 -7.8119 -7.6109 -7.6109 -7.4347 -7.4347 -7.2816 -7.2816 -7.2513 -7.2513 0.1620 0.1620 0.4071 0.4071 1.0075 1.0075 1.1229 1.1229 1.2387 1.2387 1.7212 1.7212 1.7796 1.7796 1.9121 1.9121 2.0330 2.0330 2.1619 2.1619 2.3516 2.3516 2.3914 2.3914 2.6090 2.6090 2.7717 2.7717 3.2461 3.2461 3.5210 3.5210 4.0301 4.0301 4.1310 4.1310 4.6654 4.6654 5.5382 5.5382 5.7870 5.7870 5.7978 5.7978 5.9088 5.9088 6.5248 6.5248 6.9606 6.9606 7.0438 7.0438 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 0.8753 0.8753 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 =-0.5000-0.2879 0.2742 ( 12214 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7806 -28.5569 -28.5565 -28.4653 -28.4649 -8.1152 -8.1149 -7.7806 -7.7805 -7.5803 -7.5802 -7.5226 -7.5222 -7.3411 -7.3409 -7.2820 -7.2819 0.1723 0.1967 0.5046 0.5313 0.8782 0.9094 1.0005 1.0351 1.1112 1.1302 1.6077 1.6572 1.7830 1.8029 1.8486 1.9349 1.9971 2.0334 2.2958 2.3250 2.4138 2.4453 2.4885 2.5300 2.8252 2.8683 2.9273 3.0591 3.2136 3.2784 3.5071 3.5854 3.7537 3.7847 3.9819 4.0158 5.1629 5.1670 5.5577 5.5648 5.7269 5.7305 5.7571 5.7627 5.8519 5.8741 6.5798 6.5939 6.7994 6.8167 6.8761 6.8880 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 0.6262 0.4981 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 =-0.5000-0.2879-0.5483 ( 12224 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -7.9809 -7.9809 -7.7452 -7.7452 -7.6664 -7.6664 -7.5007 -7.5007 -7.4611 -7.4611 -7.2964 -7.2964 0.2595 0.2595 0.4680 0.4680 0.9247 0.9247 1.0254 1.0254 1.0642 1.0642 1.2319 1.2319 1.9293 1.9293 1.9842 1.9842 2.1874 2.1874 2.2192 2.2192 2.4611 2.4611 2.5597 2.5597 3.0448 3.0448 3.1506 3.1506 3.4409 3.4409 3.6089 3.6089 3.6673 3.6673 3.8264 3.8264 5.5313 5.5313 5.6562 5.6562 5.6816 5.6816 5.7294 5.7294 5.7662 5.7662 6.2038 6.2038 6.8873 6.8873 6.9014 6.9014 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 0.9209 0.9209 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0005 0.0000 ( 12221 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3584 -29.3584 -28.7973 -28.7973 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.1959 -8.1957 -7.8200 -7.8196 -7.6166 -7.6164 -7.4152 -7.4151 -7.3022 -7.3020 -7.2428 -7.2427 0.2747 0.2803 0.4083 0.4084 0.8748 0.9022 1.0771 1.1071 1.2725 1.3133 1.5811 1.5914 1.6462 1.6921 1.8084 1.8630 1.9372 1.9808 2.3769 2.3783 2.4322 2.4921 2.5139 2.5539 2.5924 2.6319 2.7811 2.7912 3.1891 3.2101 3.4549 3.5022 3.9503 3.9859 4.1520 4.1689 4.6600 4.6605 5.6573 5.6602 5.7797 5.7843 5.7975 5.7981 5.8292 5.8295 6.6571 6.6579 6.8355 6.8367 7.0453 7.0456 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 0.0011 0.0009 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 0.0005 0.2742 ( 12210 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7805 -28.5568 -28.5565 -28.4653 -28.4649 -8.1090 -8.1087 -7.7944 -7.7940 -7.5984 -7.5980 -7.4852 -7.4849 -7.3409 -7.3405 -7.2950 -7.2948 0.2533 0.2714 0.5736 0.5927 0.7868 0.8173 0.8990 0.9593 1.1200 1.1621 1.4955 1.5232 1.6690 1.7272 1.9826 2.0218 2.0810 2.1176 2.2971 2.3163 2.3503 2.3992 2.5460 2.6232 2.8102 2.8693 2.9734 3.0582 3.2970 3.3213 3.5067 3.5257 3.6927 3.7442 4.0423 4.0717 5.1638 5.1681 5.6367 5.6566 5.7187 5.7317 5.7461 5.7602 5.7943 5.8197 6.6054 6.6130 6.7188 6.7302 6.8546 6.8700 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 0.0050 0.0012 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 0.0005-0.5483 ( 12192 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4856 -28.4856 -7.9704 -7.9702 -7.7645 -7.7642 -7.6824 -7.6824 -7.4925 -7.4924 -7.4010 -7.4008 -7.3409 -7.3407 0.3476 0.3679 0.5118 0.5253 0.7245 0.7705 0.9170 0.9568 1.1045 1.1194 1.2293 1.2470 1.8811 1.9029 1.9855 2.0274 2.1888 2.2243 2.2558 2.2914 2.3708 2.4194 2.6050 2.6058 3.0570 3.0943 3.1179 3.1707 3.4407 3.4819 3.5346 3.6002 3.6544 3.6635 3.8779 3.8949 5.5794 5.6009 5.6290 5.6482 5.6735 5.6861 5.6966 5.7102 5.7624 5.7624 6.1981 6.1990 6.9098 6.9170 6.9769 6.9872 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 0.2537 0.0657 0.0088 0.0022 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8649 0.0000 ( 12186 PWs) bands (ev): -52.6357 -52.6357 -52.6233 -52.6233 -29.3645 -29.3645 -29.3583 -29.3583 -28.7972 -28.7972 -28.7785 -28.7785 -28.5697 -28.5697 -28.4509 -28.4509 -8.1746 -8.1746 -7.8848 -7.8848 -7.5671 -7.5671 -7.3957 -7.3957 -7.3145 -7.3145 -7.2553 -7.2553 0.2172 0.2172 0.4231 0.4231 0.9289 0.9289 1.0940 1.0940 1.2250 1.2250 1.7287 1.7287 1.7848 1.7848 1.8900 1.8900 2.0739 2.0739 2.1991 2.1991 2.2658 2.2658 2.4249 2.4249 2.6254 2.6254 2.7906 2.7906 3.2293 3.2293 3.5113 3.5113 4.0755 4.0755 4.1280 4.1280 4.6715 4.6715 5.5390 5.5390 5.7868 5.7868 5.8012 5.8012 5.9126 5.9126 6.4471 6.4471 7.0200 7.0200 7.0501 7.0501 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 0.8692 0.8692 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 =-0.5000-0.8649 0.2742 ( 12220 PWs) bands (ev): -52.6345 -52.6345 -52.6245 -52.6245 -29.3636 -29.3632 -29.3589 -29.3585 -28.7952 -28.7951 -28.7806 -28.7806 -28.5569 -28.5565 -28.4653 -28.4649 -8.0862 -8.0859 -7.8517 -7.8517 -7.5826 -7.5821 -7.4396 -7.4395 -7.3536 -7.3536 -7.3084 -7.3083 0.2139 0.2295 0.4812 0.5244 0.8841 0.9087 0.9087 0.9840 1.1181 1.1619 1.5524 1.6171 1.7764 1.8186 1.9421 1.9572 2.0027 2.0546 2.2694 2.3660 2.3798 2.4830 2.4996 2.5613 2.7522 2.8931 3.0154 3.0163 3.2456 3.2764 3.4619 3.5743 3.7276 3.7653 3.9829 4.0248 5.1717 5.1781 5.5587 5.5624 5.7241 5.7294 5.7527 5.7663 5.8574 5.8798 6.5320 6.5352 6.8452 6.8687 6.8808 6.9032 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 0.6094 0.5421 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 =-0.5000-0.8649-0.5483 ( 12224 PWs) bands (ev): -52.6329 -52.6329 -52.6262 -52.6262 -29.3620 -29.3620 -29.3594 -29.3594 -28.7921 -28.7921 -28.7836 -28.7836 -28.5372 -28.5372 -28.4857 -28.4857 -7.9412 -7.9412 -7.8125 -7.8125 -7.6834 -7.6834 -7.4730 -7.4730 -7.3987 -7.3987 -7.3417 -7.3417 0.2788 0.2788 0.4130 0.4130 0.8498 0.8498 1.0965 1.0965 1.1330 1.1330 1.1948 1.1948 1.9342 1.9342 2.0219 2.0219 2.1356 2.1356 2.3181 2.3181 2.3513 2.3513 2.6444 2.6444 3.0701 3.0701 3.1212 3.1212 3.4569 3.4569 3.5234 3.5234 3.6484 3.6484 3.8508 3.8508 5.5737 5.5737 5.6322 5.6322 5.6793 5.6793 5.7277 5.7277 5.7668 5.7668 6.2125 6.2125 6.8918 6.8918 6.9904 6.9909 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 0.3413 0.3413 0.0070 0.0070 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5647 ev ! total energy = -440.25049165 Ry Harris-Foulkes estimate = -440.25049115 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.08085255 Ry hartree contribution = 130.50119284 Ry xc contribution = -131.79427959 Ry ewald contribution = -216.87617012 Ry smearing contrib. (-TS) = -0.00038223 Ry convergence has been achieved in 11 iterations Writing output data file TiI3.save init_run : 7.25s CPU 7.99s WALL ( 1 calls) electrons : 200.69s CPU 208.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 5.01s WALL ( 1 calls) potinit : 0.35s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 151.74s CPU 158.36s WALL ( 12 calls) sum_band : 35.01s CPU 36.14s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.45s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.36s CPU 0.40s WALL ( 12 calls) newd : 14.24s CPU 14.25s WALL ( 12 calls) mix_rho : 0.25s CPU 0.29s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.61s WALL ( 750 calls) cegterg : 138.86s CPU 145.43s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.96s CPU 2.09s WALL ( 360 calls) addusdens : 7.29s CPU 7.29s WALL ( 12 calls) Called by *egterg: h_psi : 98.20s CPU 103.29s WALL ( 1347 calls) s_psi : 12.01s CPU 12.01s WALL ( 1347 calls) g_psi : 0.22s CPU 0.22s WALL ( 957 calls) cdiaghg : 16.33s CPU 16.03s WALL ( 1287 calls) cegterg:over : 6.30s CPU 6.09s WALL ( 957 calls) cegterg:upda : 3.13s CPU 3.53s WALL ( 957 calls) cegterg:last : 1.89s CPU 2.05s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 80.39s CPU 85.22s WALL ( 1347 calls) h_psi:vnl : 17.71s CPU 17.90s WALL ( 1347 calls) add_vuspsi : 9.03s CPU 9.47s WALL ( 1347 calls) General routines calbec : 11.99s CPU 11.67s WALL ( 1707 calls) fft : 0.99s CPU 1.07s WALL ( 366 calls) ffts : 0.06s CPU 0.07s WALL ( 96 calls) fftw : 91.60s CPU 95.09s WALL ( 337864 calls) interpolate : 0.29s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 60.14s CPU 55.38s WALL ( 338326 calls) PWSCF : 3m34.95s CPU 3m46.30s WALL This run was terminated on: 17:52:21 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=