Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 9 2073 2033 301 Max 34 34 10 2088 2054 312 Sum 1213 1197 331 74813 73527 11043 bravais-lattice index = 14 lattice parameter (alat) = 6.5895 a.u. unit-cell volume = 760.0495 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 6.589475 celldm(2)= 1.086034 celldm(3)= 2.445942 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 1.086034 0.000000 ) a(3) = ( 0.000000 0.000000 2.445942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.920782 -0.000000 ) b(3) = ( 0.000000 0.000000 0.408840 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1362801), wk = 0.0136054 k( 3) = ( 0.0000000 0.1315402 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1315402 0.1362801), wk = 0.0136054 k( 5) = ( 0.0000000 0.2630805 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2630805 0.1362801), wk = 0.0136054 k( 7) = ( 0.0000000 0.3946207 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.3946207 0.1362801), wk = 0.0136054 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1362801), wk = 0.0272109 k( 11) = ( 0.1428571 0.1315402 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1315402 0.1362801), wk = 0.0272109 k( 13) = ( 0.1428571 0.2630805 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2630805 0.1362801), wk = 0.0272109 k( 15) = ( 0.1428571 0.3946207 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.3946207 0.1362801), wk = 0.0272109 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1362801), wk = 0.0272109 k( 19) = ( 0.2857143 0.1315402 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1315402 0.1362801), wk = 0.0272109 k( 21) = ( 0.2857143 0.2630805 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2630805 0.1362801), wk = 0.0272109 k( 23) = ( 0.2857143 0.3946207 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.3946207 0.1362801), wk = 0.0272109 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1362801), wk = 0.0272109 k( 27) = ( 0.4285714 0.1315402 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1315402 0.1362801), wk = 0.0272109 k( 29) = ( 0.4285714 0.2630805 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2630805 0.1362801), wk = 0.0272109 k( 31) = ( 0.4285714 0.3946207 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.3946207 0.1362801), wk = 0.0272109 k( 33) = ( 0.0000000 0.1315402 -0.1362801), wk = 0.0136054 k( 34) = ( 0.0000000 0.2630805 -0.1362801), wk = 0.0136054 k( 35) = ( 0.0000000 0.3946207 -0.1362801), wk = 0.0136054 k( 36) = ( -0.1428571 0.1315402 -0.1362801), wk = 0.0272109 k( 37) = ( -0.1428571 0.2630805 -0.1362801), wk = 0.0272109 k( 38) = ( -0.1428571 0.3946207 -0.1362801), wk = 0.0272109 k( 39) = ( -0.2857143 0.1315402 -0.1362801), wk = 0.0272109 k( 40) = ( -0.2857143 0.2630805 -0.1362801), wk = 0.0272109 k( 41) = ( -0.2857143 0.3946207 -0.1362801), wk = 0.0272109 k( 42) = ( -0.4285714 0.1315402 -0.1362801), wk = 0.0272109 k( 43) = ( -0.4285714 0.2630805 -0.1362801), wk = 0.0272109 k( 44) = ( -0.4285714 0.3946207 -0.1362801), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 19) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 21) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0272109 k( 27) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 29) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0136054 k( 34) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0136054 k( 35) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0136054 k( 36) = ( -0.1428571 0.1428571 -0.3333333), wk = 0.0272109 k( 37) = ( -0.1428571 0.2857143 -0.3333333), wk = 0.0272109 k( 38) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0272109 k( 39) = ( -0.2857143 0.1428571 -0.3333333), wk = 0.0272109 k( 40) = ( -0.2857143 0.2857143 -0.3333333), wk = 0.0272109 k( 41) = ( -0.2857143 0.4285714 -0.3333333), wk = 0.0272109 k( 42) = ( -0.4285714 0.1428571 -0.3333333), wk = 0.0272109 k( 43) = ( -0.4285714 0.2857143 -0.3333333), wk = 0.0272109 k( 44) = ( -0.4285714 0.4285714 -0.3333333), wk = 0.0272109 Dense grid: 74813 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 73527 G-vectors FFT dimensions: ( 40, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 526, 60) NL pseudopotentials 0.50 Mb ( 263, 124) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2078) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 526, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.77608, renormalised to 50.00000 Starting wfc are 32 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 20.6 secs total energy = -355.04421621 Ry Harris-Foulkes estimate = -356.09566060 Ry estimated scf accuracy < 1.31630877 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 6.1 total cpu time spent up to now is 33.9 secs total energy = -353.56750135 Ry Harris-Foulkes estimate = -357.26571014 Ry estimated scf accuracy < 13.34236774 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.7 secs total energy = -355.85897549 Ry Harris-Foulkes estimate = -355.90230760 Ry estimated scf accuracy < 0.20734248 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.9 total cpu time spent up to now is 49.9 secs total energy = -355.85067104 Ry Harris-Foulkes estimate = -355.86886525 Ry estimated scf accuracy < 0.10571813 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.1 total cpu time spent up to now is 55.7 secs total energy = -355.83293172 Ry Harris-Foulkes estimate = -355.85476518 Ry estimated scf accuracy < 0.05845532 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.0 total cpu time spent up to now is 64.2 secs total energy = -355.84971527 Ry Harris-Foulkes estimate = -355.85028290 Ry estimated scf accuracy < 0.00259276 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 2.7 total cpu time spent up to now is 71.4 secs total energy = -355.85083771 Ry Harris-Foulkes estimate = -355.85109663 Ry estimated scf accuracy < 0.00102063 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 4.2 total cpu time spent up to now is 79.4 secs total energy = -355.85105531 Ry Harris-Foulkes estimate = -355.85107215 Ry estimated scf accuracy < 0.00004154 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 3.9 total cpu time spent up to now is 87.7 secs total energy = -355.85106566 Ry Harris-Foulkes estimate = -355.85107006 Ry estimated scf accuracy < 0.00001136 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 95.2 secs total energy = -355.85106701 Ry Harris-Foulkes estimate = -355.85106755 Ry estimated scf accuracy < 0.00000249 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.6 total cpu time spent up to now is 101.9 secs total energy = -355.85106702 Ry Harris-Foulkes estimate = -355.85106730 Ry estimated scf accuracy < 0.00000086 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 4.2 total cpu time spent up to now is 110.0 secs total energy = -355.85106716 Ry Harris-Foulkes estimate = -355.85106717 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-11, avg # of iterations = 4.1 total cpu time spent up to now is 118.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9167 PWs) bands (ev): -50.3125 -50.3125 -50.2812 -50.2812 -27.0629 -27.0629 -26.9652 -26.9652 -26.4608 -26.4608 -26.3500 -26.3500 -26.3092 -26.3092 -26.2135 -26.2135 -12.3691 -12.3691 -11.6193 -11.6193 -8.3262 -8.3262 -8.1436 -8.1436 1.3515 1.3515 1.5354 1.5354 1.7890 1.7890 1.8617 1.8617 2.9783 2.9783 3.5006 3.5006 3.7279 3.7279 4.4586 4.4586 4.4607 4.4607 4.7831 4.7831 4.9452 4.9452 5.1493 5.1493 7.7419 7.7419 7.7873 7.7873 8.1236 8.1236 8.7615 8.7615 9.4315 9.4315 9.6044 9.6044 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1363 ( 9176 PWs) bands (ev): -50.3125 -50.3125 -50.2812 -50.2812 -27.0629 -27.0629 -26.9652 -26.9652 -26.4608 -26.4608 -26.3500 -26.3500 -26.3092 -26.3092 -26.2135 -26.2135 -12.3688 -12.3688 -11.6193 -11.6193 -8.3537 -8.3537 -8.1147 -8.1147 1.3471 1.3471 1.3516 1.3516 1.8563 1.8563 1.9244 1.9244 3.3325 3.3325 3.4882 3.4882 3.7270 3.7270 4.1022 4.1022 4.5610 4.5610 4.7327 4.7327 4.9391 4.9391 5.0869 5.0869 7.7592 7.7592 7.7874 7.7874 8.1160 8.1160 8.7614 8.7614 9.3708 9.3708 9.6582 9.6582 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1315-0.0000 ( 9169 PWs) bands (ev): -50.3105 -50.3105 -50.2823 -50.2823 -27.0679 -27.0679 -26.9806 -26.9806 -26.4634 -26.4634 -26.3690 -26.3690 -26.2974 -26.2974 -26.2162 -26.2162 -12.2421 -12.2421 -11.5491 -11.5491 -8.2854 -8.2854 -8.1201 -8.1201 0.9131 0.9131 1.7707 1.7707 1.8643 1.8643 1.8843 1.8843 2.9311 2.9311 3.2970 3.2970 3.5132 3.5132 4.3064 4.3064 4.3771 4.3771 4.6519 4.6519 4.7090 4.7090 5.0347 5.0347 7.8043 7.8043 8.0835 8.0835 8.1306 8.1306 8.8272 8.8272 9.0874 9.0874 9.1751 9.1751 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1315 0.1363 ( 9175 PWs) bands (ev): -50.3105 -50.3105 -50.2823 -50.2823 -27.0679 -27.0679 -26.9806 -26.9806 -26.4634 -26.4634 -26.3690 -26.3690 -26.2974 -26.2974 -26.2162 -26.2162 -12.2419 -12.2419 -11.5491 -11.5491 -8.3115 -8.3115 -8.0930 -8.0930 0.8804 0.8804 1.7339 1.7339 1.8606 1.8606 1.9110 1.9110 3.1740 3.1740 3.2856 3.2856 3.5161 3.5161 3.9531 3.9531 4.4379 4.4379 4.6842 4.6842 4.8056 4.8056 4.9785 4.9785 7.8116 7.8116 8.0824 8.0824 8.1277 8.1277 8.8310 8.8310 9.0072 9.0072 9.2343 9.2343 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2631-0.0000 ( 9200 PWs) bands (ev): -50.3051 -50.3051 -50.2855 -50.2855 -27.0777 -27.0777 -27.0184 -27.0184 -26.4654 -26.4654 -26.4036 -26.4036 -26.2780 -26.2780 -26.2248 -26.2248 -11.9238 -11.9238 -11.4145 -11.4145 -8.1863 -8.1863 -8.0709 -8.0709 0.5944 0.5944 1.7179 1.7179 1.9074 1.9074 1.9889 1.9889 2.3562 2.3562 2.8331 2.8331 3.3599 3.3599 3.8475 3.8475 3.9684 3.9684 4.4330 4.4330 4.6911 4.6911 4.9424 4.9424 7.7751 7.7751 7.9799 7.9799 8.7573 8.7573 8.8924 8.8924 8.9825 8.9825 9.0139 9.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2631 0.1363 ( 9203 PWs) bands (ev): -50.3051 -50.3051 -50.2855 -50.2855 -27.0777 -27.0777 -27.0184 -27.0184 -26.4654 -26.4654 -26.4036 -26.4036 -26.2780 -26.2780 -26.2248 -26.2248 -11.9236 -11.9236 -11.4145 -11.4145 -8.2067 -8.2067 -8.0502 -8.0502 0.5888 0.5888 1.7937 1.7937 1.9079 1.9079 1.9884 1.9884 2.4231 2.4231 2.8287 2.8287 3.1145 3.1145 3.4479 3.4479 4.3231 4.3231 4.6118 4.6118 4.7737 4.7737 4.9194 4.9194 7.7635 7.7635 7.9854 7.9854 8.7459 8.7459 8.7893 8.7893 8.9899 8.9899 9.0625 9.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3946-0.0000 ( 9210 PWs) bands (ev): -50.2979 -50.2979 -50.2910 -50.2910 -27.0782 -27.0782 -27.0574 -27.0574 -26.4575 -26.4575 -26.4360 -26.4360 -26.2577 -26.2577 -26.2391 -26.2391 -11.5781 -11.5781 -11.3867 -11.3867 -8.0876 -8.0876 -8.0461 -8.0461 0.7196 0.7196 1.3791 1.3791 1.6998 1.6998 1.8211 1.8211 2.0606 2.0606 2.3738 2.3738 3.4965 3.4965 3.5815 3.5815 3.7950 3.7950 4.1056 4.1056 4.7898 4.7898 4.8746 4.8746 7.7284 7.7284 7.8367 7.8367 9.0568 9.0568 9.1140 9.1140 9.1284 9.1284 9.1897 9.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3946 0.1363 ( 9216 PWs) bands (ev): -50.2979 -50.2979 -50.2910 -50.2910 -27.0782 -27.0782 -27.0574 -27.0574 -26.4575 -26.4575 -26.4360 -26.4360 -26.2577 -26.2577 -26.2391 -26.2391 -11.5780 -11.5780 -11.3867 -11.3867 -8.0958 -8.0958 -8.0383 -8.0383 0.7295 0.7295 1.3951 1.3951 1.8092 1.8092 1.9272 1.9272 2.0607 2.0607 2.3729 2.3729 2.9240 2.9240 3.0532 3.0532 4.3699 4.3699 4.4962 4.4962 4.8340 4.8340 4.8845 4.8845 7.7119 7.7119 7.8351 7.8351 8.9604 8.9604 9.1017 9.1017 9.1244 9.1244 9.1767 9.1767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 9153 PWs) bands (ev): -50.3101 -50.3101 -50.2819 -50.2819 -27.0603 -27.0603 -26.9728 -26.9728 -26.4567 -26.4567 -26.3643 -26.3643 -26.3053 -26.3053 -26.2243 -26.2243 -12.3148 -12.3148 -11.6420 -11.6420 -8.2599 -8.2599 -8.0848 -8.0848 1.3718 1.3718 1.4356 1.4356 1.7606 1.7606 2.1711 2.1711 2.8742 2.8742 3.5572 3.5572 3.6777 3.6777 3.9175 3.9175 4.2168 4.2168 4.5299 4.5299 4.7966 4.7966 5.0606 5.0606 7.8593 7.8593 8.0803 8.0803 8.3649 8.3649 8.6916 8.6916 9.3667 9.3667 9.5512 9.5512 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1363 ( 9196 PWs) bands (ev): -50.3101 -50.3101 -50.2819 -50.2819 -27.0603 -27.0603 -26.9728 -26.9728 -26.4567 -26.4567 -26.3643 -26.3643 -26.3053 -26.3053 -26.2243 -26.2243 -12.3146 -12.3146 -11.6420 -11.6420 -8.2797 -8.2797 -8.0643 -8.0643 1.3094 1.3094 1.4354 1.4354 1.8540 1.8540 2.0529 2.0529 3.1522 3.1522 3.5457 3.5457 3.5679 3.5679 3.8959 3.8959 4.1837 4.1837 4.4864 4.4864 4.7901 4.7901 5.0771 5.0771 7.8470 7.8470 8.0548 8.0548 8.3916 8.3916 8.6977 8.6977 9.3275 9.3275 9.5907 9.5907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1315-0.0000 ( 9194 PWs) bands (ev): -50.3082 -50.3082 -50.2828 -50.2828 -27.0658 -27.0658 -26.9872 -26.9872 -26.4608 -26.4608 -26.3782 -26.3782 -26.2981 -26.2981 -26.2265 -26.2265 -12.1903 -12.1903 -11.5684 -11.5684 -8.2200 -8.2200 -8.0613 -8.0613 1.0062 1.0062 1.5247 1.5247 1.7729 1.7729 2.3334 2.3334 2.6682 2.6682 3.3501 3.3501 3.5919 3.5919 3.9439 3.9439 4.1343 4.1343 4.4960 4.4960 4.5285 4.5285 4.8473 4.8473 8.1302 8.1302 8.1398 8.1398 8.3389 8.3389 8.7273 8.7273 9.0184 9.0184 9.1616 9.1616 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 0.9999 0.9999 0.9997 0.9997 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1315 0.1363 ( 9188 PWs) bands (ev): -50.3082 -50.3082 -50.2828 -50.2828 -27.0658 -27.0658 -26.9872 -26.9872 -26.4608 -26.4608 -26.3782 -26.3782 -26.2981 -26.2981 -26.2265 -26.2265 -12.1901 -12.1901 -11.5684 -11.5684 -8.2388 -8.2388 -8.0420 -8.0420 0.9851 0.9851 1.5146 1.5146 1.8624 1.8624 2.1867 2.1867 2.7802 2.7802 3.4268 3.4268 3.5533 3.5533 3.8822 3.8822 4.1341 4.1341 4.4151 4.4151 4.5905 4.5905 4.8574 4.8574 8.0953 8.0953 8.1468 8.1468 8.3660 8.3660 8.7343 8.7343 8.9730 8.9730 9.2133 9.2133 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 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2631-0.0000 ( 9184 PWs) bands (ev): -50.3032 -50.3032 -50.2856 -50.2856 -27.0765 -27.0765 -27.0226 -27.0226 -26.4663 -26.4663 -26.4075 -26.4075 -26.2832 -26.2832 -26.2335 -26.2335 -11.8801 -11.8801 -11.4228 -11.4228 -8.1231 -8.1231 -8.0118 -8.0118 0.6671 0.6671 1.5629 1.5629 1.7856 1.7856 2.0275 2.0275 2.3987 2.3987 2.9310 2.9310 3.3787 3.3787 3.8755 3.8755 3.9575 3.9575 4.1524 4.1524 4.3963 4.3963 4.5701 4.5701 8.0668 8.0668 8.2571 8.2571 8.6750 8.6750 8.8420 8.8420 8.8726 8.8726 9.0044 9.0044 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 0.3828 0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2631 0.1363 ( 9173 PWs) bands (ev): -50.3032 -50.3032 -50.2856 -50.2856 -27.0765 -27.0765 -27.0226 -27.0226 -26.4663 -26.4663 -26.4075 -26.4075 -26.2832 -26.2832 -26.2335 -26.2335 -11.8799 -11.8799 -11.4228 -11.4228 -8.1378 -8.1378 -7.9971 -7.9971 0.6633 0.6633 1.5756 1.5756 1.8374 1.8374 2.0767 2.0767 2.3390 2.3390 2.8894 2.8894 3.2849 3.2849 3.6505 3.6505 4.0734 4.0734 4.2397 4.2397 4.4357 4.4357 4.6669 4.6669 8.0206 8.0206 8.2729 8.2729 8.6862 8.6862 8.8217 8.8217 8.8770 8.8770 9.0847 9.0847 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 0.1623 0.1623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3946-0.0000 ( 9202 PWs) bands (ev): -50.2967 -50.2967 -50.2904 -50.2904 -27.0789 -27.0789 -27.0589 -27.0589 -26.4638 -26.4638 -26.4341 -26.4341 -26.2674 -26.2674 -26.2444 -26.2444 -11.5489 -11.5489 -11.3770 -11.3770 -8.0268 -8.0268 -7.9867 -7.9867 0.7188 0.7188 1.2370 1.2370 1.6589 1.6589 1.8060 1.8060 2.2669 2.2669 2.3348 2.3348 3.5148 3.5148 3.6491 3.6491 3.8310 3.8310 4.0405 4.0405 4.2999 4.2999 4.4342 4.4342 8.0153 8.0153 8.1267 8.1267 8.9030 8.9030 8.9871 8.9871 9.0986 9.0986 9.1529 9.1529 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3946 0.1363 ( 9200 PWs) bands (ev): -50.2967 -50.2967 -50.2904 -50.2904 -27.0789 -27.0789 -27.0589 -27.0589 -26.4638 -26.4638 -26.4341 -26.4341 -26.2674 -26.2674 -26.2444 -26.2444 -11.5489 -11.5489 -11.3770 -11.3770 -8.0327 -8.0327 -7.9811 -7.9811 0.7212 0.7212 1.2361 1.2361 1.7021 1.7021 1.9088 1.9088 2.2769 2.2769 2.3290 2.3290 3.1245 3.1245 3.2930 3.2930 4.0894 4.0894 4.1764 4.1764 4.4253 4.4253 4.5700 4.5700 7.9772 7.9772 8.1168 8.1168 8.9320 8.9320 9.0693 9.0693 9.1020 9.1020 9.1647 9.1647 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 9193 PWs) bands (ev): -50.3038 -50.3038 -50.2842 -50.2842 -27.0526 -27.0526 -26.9927 -26.9927 -26.4475 -26.4475 -26.3924 -26.3924 -26.2997 -26.2997 -26.2483 -26.2483 -12.1746 -12.1746 -11.7135 -11.7135 -8.0929 -8.0929 -7.9535 -7.9535 1.2494 1.2494 1.6542 1.6542 1.6822 1.6822 2.4622 2.4622 2.7325 2.7325 3.1180 3.1180 3.1834 3.1834 3.1993 3.1993 3.9565 3.9565 4.1237 4.1237 4.9831 4.9831 5.1582 5.1582 8.0454 8.0454 8.5008 8.5008 8.5459 8.5459 8.7062 8.7062 9.2055 9.2055 9.3963 9.3963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1363 ( 9181 PWs) bands (ev): -50.3038 -50.3038 -50.2842 -50.2842 -27.0526 -27.0526 -26.9927 -26.9927 -26.4475 -26.4475 -26.3924 -26.3924 -26.2997 -26.2997 -26.2483 -26.2483 -12.1745 -12.1745 -11.7135 -11.7135 -8.0982 -8.0982 -7.9482 -7.9482 1.2393 1.2393 1.6818 1.6818 1.7187 1.7187 2.4979 2.4979 2.6745 2.6745 2.9484 2.9484 3.1219 3.1219 3.2613 3.2613 4.0175 4.0175 4.2361 4.2361 4.9679 4.9679 5.1828 5.1828 8.0156 8.0156 8.4128 8.4128 8.5586 8.5586 8.7360 8.7360 9.2042 9.2042 9.4034 9.4034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1315-0.0000 ( 9167 PWs) bands (ev): -50.3023 -50.3023 -50.2847 -50.2847 -27.0592 -27.0592 -27.0046 -27.0046 -26.4558 -26.4558 -26.3986 -26.3986 -26.2986 -26.2986 -26.2490 -26.2490 -12.0571 -12.0571 -11.6308 -11.6308 -8.0556 -8.0556 -7.9288 -7.9288 1.2419 1.2419 1.3244 1.3244 1.7038 1.7038 2.3508 2.3508 2.6582 2.6582 2.8290 2.8290 3.2158 3.2158 3.4640 3.4640 3.8696 3.8696 4.1717 4.1717 4.7066 4.7066 4.9666 4.9666 8.2221 8.2221 8.4810 8.4810 8.6171 8.6171 8.6861 8.6861 8.8638 8.8638 9.0827 9.0827 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 0.8904 0.8904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1315 0.1363 ( 9175 PWs) bands (ev): -50.3023 -50.3023 -50.2847 -50.2847 -27.0592 -27.0592 -27.0046 -27.0046 -26.4558 -26.4558 -26.3986 -26.3986 -26.2986 -26.2986 -26.2490 -26.2490 -12.0571 -12.0571 -11.6308 -11.6308 -8.0606 -8.0606 -7.9239 -7.9239 1.2416 1.2416 1.3241 1.3241 1.7623 1.7623 2.3464 2.3464 2.6229 2.6229 2.8069 2.8069 3.0506 3.0506 3.5121 3.5121 4.0015 4.0015 4.1924 4.1924 4.7307 4.7307 4.9283 4.9283 8.2126 8.2126 8.4415 8.4415 8.5933 8.5933 8.7038 8.7038 8.8801 8.8801 9.1020 9.1020 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 0.9422 0.9422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2631-0.0000 ( 9164 PWs) bands (ev): -50.2986 -50.2986 -50.2864 -50.2864 -27.0732 -27.0732 -27.0344 -27.0344 -26.4681 -26.4681 -26.4178 -26.4178 -26.2922 -26.2922 -26.2527 -26.2527 -11.7698 -11.7698 -11.4561 -11.4561 -7.9657 -7.9657 -7.8760 -7.8760 0.7748 0.7748 1.3935 1.3935 1.4938 1.4938 1.8952 1.8952 2.7851 2.7851 2.8959 2.8959 3.1079 3.1079 3.2015 3.2015 3.6781 3.6781 4.1332 4.1332 4.2433 4.2433 4.5724 4.5724 8.3332 8.3332 8.5410 8.5410 8.5801 8.5801 8.8633 8.8633 8.8846 8.8846 8.9373 8.9373 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2631 0.1363 ( 9205 PWs) bands (ev): -50.2986 -50.2986 -50.2864 -50.2864 -27.0732 -27.0732 -27.0344 -27.0344 -26.4681 -26.4681 -26.4178 -26.4178 -26.2922 -26.2922 -26.2527 -26.2527 -11.7698 -11.7698 -11.4561 -11.4561 -7.9695 -7.9695 -7.8723 -7.8723 0.7760 0.7760 1.4030 1.4030 1.4889 1.4889 1.9398 1.9398 2.7242 2.7242 2.9165 2.9165 3.0510 3.0510 3.1612 3.1612 3.7821 3.7821 4.0806 4.0806 4.3257 4.3257 4.5027 4.5027 8.2935 8.2935 8.5435 8.5435 8.6702 8.6702 8.8474 8.8474 8.8726 8.8726 9.0095 9.0095 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 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3946-0.0000 ( 9201 PWs) bands (ev): -50.2938 -50.2938 -50.2895 -50.2895 -27.0801 -27.0801 -27.0642 -27.0642 -26.4714 -26.4714 -26.4378 -26.4378 -26.2833 -26.2833 -26.2589 -26.2589 -11.4802 -11.4802 -11.3621 -11.3621 -7.8782 -7.8782 -7.8455 -7.8455 0.5932 0.5932 0.8581 0.8581 1.6815 1.6815 2.1570 2.1570 2.3029 2.3029 2.5877 2.5877 3.0090 3.0090 3.1681 3.1681 3.7135 3.7135 3.9336 3.9336 4.0791 4.0791 4.1972 4.1972 8.3324 8.3324 8.4486 8.4486 8.7475 8.7475 8.8911 8.8911 9.1512 9.1512 9.1754 9.1754 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3946 0.1363 ( 9176 PWs) bands (ev): -50.2938 -50.2938 -50.2895 -50.2895 -27.0801 -27.0801 -27.0642 -27.0642 -26.4714 -26.4714 -26.4378 -26.4378 -26.2833 -26.2833 -26.2589 -26.2589 -11.4801 -11.4801 -11.3621 -11.3621 -7.8797 -7.8797 -7.8442 -7.8442 0.5922 0.5922 0.8540 0.8540 1.6973 1.6973 2.2204 2.2204 2.2739 2.2739 2.6131 2.6131 2.9788 2.9788 3.1852 3.1852 3.6131 3.6131 3.8240 3.8240 4.1568 4.1568 4.2246 4.2246 8.3151 8.3151 8.4520 8.4520 8.8494 8.8494 8.9788 8.9788 9.1829 9.1829 9.2155 9.2155 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 9198 PWs) bands (ev): -50.2959 -50.2959 -50.2889 -50.2889 -27.0387 -27.0387 -27.0175 -27.0175 -26.4361 -26.4361 -26.4184 -26.4184 -26.2899 -26.2899 -26.2721 -26.2721 -11.9992 -11.9992 -11.8360 -11.8360 -7.9216 -7.9216 -7.8659 -7.8659 1.2855 1.2855 1.4658 1.4658 2.0416 2.0416 2.0783 2.0783 2.1550 2.1550 2.5818 2.5818 3.1623 3.1623 3.5696 3.5696 3.6389 3.6389 3.9949 3.9949 5.1788 5.1788 5.2403 5.2403 8.2551 8.2551 8.3942 8.3942 8.7611 8.7611 8.8553 8.8553 9.0888 9.0888 9.1877 9.1877 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 0.4176 0.4176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1363 ( 9181 PWs) bands (ev): -50.2959 -50.2959 -50.2889 -50.2889 -27.0387 -27.0387 -27.0175 -27.0175 -26.4361 -26.4361 -26.4184 -26.4184 -26.2899 -26.2899 -26.2721 -26.2721 -11.9992 -11.9992 -11.8360 -11.8360 -7.9208 -7.9208 -7.8667 -7.8667 1.2736 1.2736 1.4619 1.4619 2.0682 2.0682 2.0848 2.0848 2.1391 2.1391 2.5813 2.5813 3.2148 3.2148 3.5001 3.5001 3.6931 3.6931 3.9538 3.9538 5.1697 5.1697 5.2505 5.2505 8.2391 8.2391 8.4139 8.4139 8.7066 8.7066 8.8513 8.8513 9.0938 9.0938 9.1760 9.1760 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 0.6984 0.6984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1315-0.0000 ( 9174 PWs) bands (ev): -50.2951 -50.2951 -50.2888 -50.2888 -27.0480 -27.0480 -27.0258 -27.0258 -26.4515 -26.4515 -26.4162 -26.4162 -26.2942 -26.2942 -26.2693 -26.2693 -11.8923 -11.8923 -11.7413 -11.7413 -7.8886 -7.8886 -7.8377 -7.8377 1.2873 1.2873 1.4844 1.4844 1.5665 1.5665 1.9160 1.9160 2.2423 2.2423 2.3213 2.3213 3.3887 3.3887 3.6287 3.6287 3.7379 3.7379 3.9688 3.9688 4.9148 4.9148 5.0237 5.0237 8.3358 8.3358 8.3999 8.3999 8.7350 8.7350 8.7858 8.7858 8.9100 8.9100 8.9414 8.9414 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1315 0.1363 ( 9175 PWs) bands (ev): -50.2951 -50.2951 -50.2888 -50.2888 -27.0480 -27.0480 -27.0258 -27.0258 -26.4515 -26.4515 -26.4162 -26.4162 -26.2942 -26.2942 -26.2693 -26.2693 -11.8922 -11.8922 -11.7413 -11.7413 -7.8878 -7.8878 -7.8386 -7.8386 1.2748 1.2748 1.4687 1.4687 1.5869 1.5869 1.9222 1.9222 2.2497 2.2497 2.3433 2.3433 3.3472 3.3472 3.5876 3.5876 3.7998 3.7998 3.9490 3.9490 4.9432 4.9432 5.0107 5.0107 8.3327 8.3327 8.4244 8.4244 8.7295 8.7295 8.7463 8.7463 8.8965 8.8965 8.9239 8.9239 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2631-0.0000 ( 9179 PWs) bands (ev): -50.2931 -50.2931 -50.2887 -50.2887 -27.0674 -27.0674 -27.0482 -27.0482 -26.4681 -26.4681 -26.4294 -26.4294 -26.2942 -26.2942 -26.2697 -26.2697 -11.6392 -11.6392 -11.5280 -11.5280 -7.8109 -7.8109 -7.7747 -7.7747 0.8081 0.8081 1.0322 1.0322 1.5622 1.5622 1.8085 1.8085 2.3741 2.3741 2.4043 2.4043 3.3476 3.3476 3.4957 3.4957 3.6299 3.6299 3.7514 3.7514 4.4117 4.4117 4.5856 4.5856 8.3941 8.3941 8.4430 8.4430 8.7271 8.7271 8.8185 8.8185 9.0102 9.0102 9.0199 9.0199 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 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 = 0.4286 0.2631 0.1363 ( 9173 PWs) bands (ev): -50.2931 -50.2931 -50.2887 -50.2887 -27.0674 -27.0674 -27.0482 -27.0482 -26.4681 -26.4681 -26.4294 -26.4294 -26.2942 -26.2942 -26.2697 -26.2697 -11.6392 -11.6392 -11.5280 -11.5280 -7.8102 -7.8102 -7.7754 -7.7754 0.8124 0.8124 1.0277 1.0277 1.5672 1.5672 1.8148 1.8148 2.3735 2.3735 2.4295 2.4295 3.2969 3.2969 3.3713 3.3713 3.6908 3.6908 3.7850 3.7850 4.4818 4.4818 4.5681 4.5681 8.4063 8.4063 8.4606 8.4606 8.7328 8.7328 8.8080 8.8080 8.9664 8.9664 8.9938 8.9938 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 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 = 0.4286 0.3946-0.0000 ( 9164 PWs) bands (ev): -50.2908 -50.2908 -50.2893 -50.2893 -27.0797 -27.0797 -27.0714 -27.0714 -26.4702 -26.4702 -26.4499 -26.4499 -26.2880 -26.2880 -26.2748 -26.2748 -11.4102 -11.4102 -11.3683 -11.3683 -7.7412 -7.7412 -7.7280 -7.7280 0.4406 0.4406 0.5235 0.5235 1.9092 1.9092 2.1176 2.1176 2.4651 2.4651 2.4979 2.4979 2.7460 2.7460 2.9570 2.9570 3.6159 3.6159 3.6984 3.6984 4.1168 4.1168 4.1978 4.1978 8.4906 8.4906 8.5378 8.5378 8.7669 8.7669 8.8254 8.8254 9.3124 9.3124 9.3261 9.3261 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 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 = 0.4286 0.3946 0.1363 ( 9172 PWs) bands (ev): -50.2908 -50.2908 -50.2893 -50.2893 -27.0797 -27.0797 -27.0714 -27.0714 -26.4702 -26.4702 -26.4499 -26.4499 -26.2880 -26.2880 -26.2748 -26.2748 -11.4102 -11.4102 -11.3683 -11.3683 -7.7410 -7.7410 -7.7283 -7.7283 0.4454 0.4454 0.5264 0.5264 1.9226 1.9226 2.1265 2.1265 2.4573 2.4573 2.5466 2.5466 2.6662 2.6662 2.8999 2.8999 3.6276 3.6276 3.7013 3.7013 4.1648 4.1648 4.2076 4.2076 8.4917 8.4917 8.5317 8.5317 8.7992 8.7992 8.8308 8.8308 9.2817 9.2817 9.2914 9.2914 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 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 0.1315-0.1363 ( 9175 PWs) bands (ev): -50.3105 -50.3105 -50.2823 -50.2823 -27.0679 -27.0679 -26.9806 -26.9806 -26.4634 -26.4634 -26.3690 -26.3690 -26.2974 -26.2974 -26.2162 -26.2162 -12.2419 -12.2419 -11.5491 -11.5491 -8.3115 -8.3115 -8.0930 -8.0930 0.8804 0.8804 1.7339 1.7339 1.8606 1.8606 1.9110 1.9110 3.1740 3.1740 3.2856 3.2856 3.5161 3.5161 3.9531 3.9531 4.4379 4.4379 4.6842 4.6842 4.8056 4.8056 4.9785 4.9785 7.8116 7.8116 8.0824 8.0824 8.1277 8.1277 8.8310 8.8310 9.0072 9.0072 9.2343 9.2343 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2631-0.1363 ( 9203 PWs) bands (ev): -50.3051 -50.3051 -50.2855 -50.2855 -27.0777 -27.0777 -27.0184 -27.0184 -26.4654 -26.4654 -26.4036 -26.4036 -26.2780 -26.2780 -26.2248 -26.2248 -11.9236 -11.9236 -11.4145 -11.4145 -8.2067 -8.2067 -8.0502 -8.0502 0.5888 0.5888 1.7937 1.7937 1.9079 1.9079 1.9884 1.9884 2.4231 2.4231 2.8287 2.8287 3.1145 3.1145 3.4479 3.4479 4.3231 4.3231 4.6118 4.6118 4.7737 4.7737 4.9194 4.9194 7.7635 7.7635 7.9854 7.9854 8.7459 8.7459 8.7893 8.7893 8.9899 8.9899 9.0625 9.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3946-0.1363 ( 9216 PWs) bands (ev): -50.2979 -50.2979 -50.2910 -50.2910 -27.0782 -27.0782 -27.0574 -27.0574 -26.4575 -26.4575 -26.4360 -26.4360 -26.2577 -26.2577 -26.2391 -26.2391 -11.5780 -11.5780 -11.3867 -11.3867 -8.0958 -8.0958 -8.0383 -8.0383 0.7295 0.7295 1.3951 1.3951 1.8092 1.8092 1.9272 1.9272 2.0607 2.0607 2.3729 2.3729 2.9240 2.9240 3.0532 3.0532 4.3699 4.3699 4.4962 4.4962 4.8340 4.8340 4.8845 4.8845 7.7119 7.7119 7.8351 7.8351 8.9604 8.9604 9.1017 9.1017 9.1244 9.1244 9.1767 9.1767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1315-0.1363 ( 9188 PWs) bands (ev): -50.3082 -50.3082 -50.2828 -50.2828 -27.0658 -27.0658 -26.9872 -26.9872 -26.4608 -26.4608 -26.3782 -26.3782 -26.2981 -26.2981 -26.2265 -26.2265 -12.1901 -12.1901 -11.5684 -11.5684 -8.2388 -8.2388 -8.0420 -8.0420 0.9851 0.9851 1.5146 1.5146 1.8624 1.8624 2.1867 2.1867 2.7802 2.7802 3.4268 3.4268 3.5533 3.5533 3.8822 3.8822 4.1341 4.1341 4.4151 4.4151 4.5905 4.5905 4.8574 4.8574 8.0953 8.0953 8.1468 8.1468 8.3660 8.3660 8.7343 8.7343 8.9730 8.9730 9.2133 9.2133 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 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2631-0.1363 ( 9173 PWs) bands (ev): -50.3032 -50.3032 -50.2856 -50.2856 -27.0765 -27.0765 -27.0226 -27.0226 -26.4663 -26.4663 -26.4075 -26.4075 -26.2832 -26.2832 -26.2335 -26.2335 -11.8799 -11.8799 -11.4228 -11.4228 -8.1378 -8.1378 -7.9971 -7.9971 0.6633 0.6633 1.5756 1.5756 1.8374 1.8374 2.0767 2.0767 2.3390 2.3390 2.8894 2.8894 3.2849 3.2849 3.6505 3.6505 4.0734 4.0734 4.2397 4.2397 4.4357 4.4357 4.6669 4.6669 8.0206 8.0206 8.2729 8.2729 8.6862 8.6862 8.8217 8.8217 8.8770 8.8770 9.0847 9.0847 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 0.1623 0.1623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.3946-0.1363 ( 9200 PWs) bands (ev): -50.2967 -50.2967 -50.2904 -50.2904 -27.0789 -27.0789 -27.0589 -27.0589 -26.4638 -26.4638 -26.4341 -26.4341 -26.2674 -26.2674 -26.2444 -26.2444 -11.5489 -11.5489 -11.3770 -11.3770 -8.0327 -8.0327 -7.9811 -7.9811 0.7212 0.7212 1.2361 1.2361 1.7021 1.7021 1.9088 1.9088 2.2769 2.2769 2.3290 2.3290 3.1245 3.1245 3.2930 3.2930 4.0894 4.0894 4.1764 4.1764 4.4253 4.4253 4.5700 4.5700 7.9772 7.9772 8.1168 8.1168 8.9320 8.9320 9.0693 9.0693 9.1020 9.1020 9.1647 9.1647 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1315-0.1363 ( 9175 PWs) bands (ev): -50.3023 -50.3023 -50.2847 -50.2847 -27.0592 -27.0592 -27.0046 -27.0046 -26.4558 -26.4558 -26.3986 -26.3986 -26.2986 -26.2986 -26.2490 -26.2490 -12.0571 -12.0571 -11.6308 -11.6308 -8.0606 -8.0606 -7.9239 -7.9239 1.2416 1.2416 1.3241 1.3241 1.7623 1.7623 2.3464 2.3464 2.6229 2.6229 2.8069 2.8069 3.0506 3.0506 3.5121 3.5121 4.0015 4.0015 4.1924 4.1924 4.7307 4.7307 4.9283 4.9283 8.2126 8.2126 8.4415 8.4415 8.5933 8.5933 8.7038 8.7038 8.8801 8.8801 9.1020 9.1020 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 0.9422 0.9422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2631-0.1363 ( 9205 PWs) bands (ev): -50.2986 -50.2986 -50.2864 -50.2864 -27.0732 -27.0732 -27.0344 -27.0344 -26.4681 -26.4681 -26.4178 -26.4178 -26.2922 -26.2922 -26.2527 -26.2527 -11.7698 -11.7698 -11.4561 -11.4561 -7.9695 -7.9695 -7.8723 -7.8723 0.7760 0.7760 1.4030 1.4030 1.4889 1.4889 1.9398 1.9398 2.7242 2.7242 2.9165 2.9165 3.0510 3.0510 3.1612 3.1612 3.7821 3.7821 4.0806 4.0806 4.3257 4.3257 4.5027 4.5027 8.2935 8.2935 8.5435 8.5435 8.6702 8.6702 8.8474 8.8474 8.8726 8.8726 9.0095 9.0095 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 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3946-0.1363 ( 9176 PWs) bands (ev): -50.2938 -50.2938 -50.2895 -50.2895 -27.0801 -27.0801 -27.0642 -27.0642 -26.4714 -26.4714 -26.4378 -26.4378 -26.2833 -26.2833 -26.2589 -26.2589 -11.4801 -11.4801 -11.3621 -11.3621 -7.8797 -7.8797 -7.8442 -7.8442 0.5922 0.5922 0.8540 0.8540 1.6973 1.6973 2.2204 2.2204 2.2739 2.2739 2.6131 2.6131 2.9788 2.9788 3.1852 3.1852 3.6131 3.6131 3.8240 3.8240 4.1568 4.1568 4.2246 4.2246 8.3151 8.3151 8.4520 8.4520 8.8494 8.8494 8.9788 8.9788 9.1829 9.1829 9.2155 9.2155 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1315-0.1363 ( 9175 PWs) bands (ev): -50.2951 -50.2951 -50.2888 -50.2888 -27.0480 -27.0480 -27.0258 -27.0258 -26.4515 -26.4515 -26.4162 -26.4162 -26.2942 -26.2942 -26.2693 -26.2693 -11.8922 -11.8922 -11.7413 -11.7413 -7.8878 -7.8878 -7.8386 -7.8386 1.2748 1.2748 1.4687 1.4687 1.5869 1.5869 1.9222 1.9222 2.2497 2.2497 2.3433 2.3433 3.3472 3.3472 3.5876 3.5876 3.7998 3.7998 3.9490 3.9490 4.9432 4.9432 5.0107 5.0107 8.3327 8.3327 8.4244 8.4244 8.7295 8.7295 8.7463 8.7463 8.8965 8.8965 8.9239 8.9239 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2631-0.1363 ( 9173 PWs) bands (ev): -50.2931 -50.2931 -50.2887 -50.2887 -27.0674 -27.0674 -27.0482 -27.0482 -26.4681 -26.4681 -26.4294 -26.4294 -26.2942 -26.2942 -26.2697 -26.2697 -11.6392 -11.6392 -11.5280 -11.5280 -7.8102 -7.8102 -7.7754 -7.7754 0.8124 0.8124 1.0277 1.0277 1.5672 1.5672 1.8148 1.8148 2.3735 2.3735 2.4295 2.4295 3.2969 3.2969 3.3713 3.3713 3.6908 3.6908 3.7850 3.7850 4.4818 4.4818 4.5681 4.5681 8.4063 8.4063 8.4606 8.4606 8.7328 8.7328 8.8080 8.8080 8.9664 8.9664 8.9938 8.9938 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 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 =-0.4286 0.3946-0.1363 ( 9172 PWs) bands (ev): -50.2908 -50.2908 -50.2893 -50.2893 -27.0797 -27.0797 -27.0714 -27.0714 -26.4702 -26.4702 -26.4499 -26.4499 -26.2880 -26.2880 -26.2748 -26.2748 -11.4102 -11.4102 -11.3683 -11.3683 -7.7410 -7.7410 -7.7283 -7.7283 0.4454 0.4454 0.5264 0.5264 1.9226 1.9226 2.1265 2.1265 2.4573 2.4573 2.5466 2.5466 2.6662 2.6662 2.8999 2.8999 3.6276 3.6276 3.7013 3.7013 4.1648 4.1648 4.2076 4.2076 8.4917 8.4917 8.5317 8.5317 8.7992 8.7992 8.8308 8.8308 9.2817 9.2817 9.2914 9.2914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2506 ev ! total energy = -355.85106717 Ry Harris-Foulkes estimate = -355.85106717 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -324.82285447 Ry hartree contribution = 178.86793768 Ry xc contribution = -61.02743315 Ry ewald contribution = -148.86850780 Ry smearing contrib. (-TS) = -0.00020944 Ry convergence has been achieved in 13 iterations Writing output data file TiBrO.save init_run : 2.35s CPU 2.60s WALL ( 1 calls) electrons : 111.19s CPU 115.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.18s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 99.08s CPU 102.70s WALL ( 13 calls) sum_band : 11.62s CPU 11.82s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 0.36s CPU 0.37s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.42s WALL ( 1188 calls) cegterg : 94.83s CPU 95.95s WALL ( 572 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.25s WALL ( 572 calls) addusdens : 0.13s CPU 0.12s WALL ( 13 calls) Called by *egterg: h_psi : 60.84s CPU 61.77s WALL ( 2847 calls) s_psi : 2.02s CPU 2.05s WALL ( 2847 calls) g_psi : 0.23s CPU 0.21s WALL ( 2231 calls) cdiaghg : 19.02s CPU 19.36s WALL ( 2803 calls) cegterg:over : 4.19s CPU 4.25s WALL ( 2231 calls) cegterg:upda : 4.56s CPU 4.41s WALL ( 2231 calls) cegterg:last : 1.57s CPU 1.60s WALL ( 643 calls) cdiaghg:chol : 1.14s CPU 1.16s WALL ( 2803 calls) cdiaghg:inve : 0.74s CPU 0.70s WALL ( 2803 calls) cdiaghg:para : 1.16s CPU 1.18s WALL ( 5606 calls) Called by h_psi: h_psi:vloc : 53.67s CPU 54.58s WALL ( 2847 calls) h_psi:vnl : 6.78s CPU 6.85s WALL ( 2847 calls) add_vuspsi : 3.23s CPU 3.26s WALL ( 2847 calls) General routines calbec : 4.63s CPU 4.70s WALL ( 3419 calls) fft : 0.11s CPU 0.12s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 59.73s CPU 60.72s WALL ( 465556 calls) interpolate : 0.05s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 21.12s CPU 21.52s WALL ( 466082 calls) PWSCF : 1m58.04s CPU 2m 8.17s WALL This run was terminated on: 16: 5:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=