Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 16 4 1022 1000 144 Max 17 17 5 1037 1021 161 Sum 1205 1197 331 74201 72895 10971 bravais-lattice index = 14 lattice parameter (alat) = 6.5541 a.u. unit-cell volume = 753.1336 (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)= 6.554137 celldm(2)= 1.091370 celldm(3)= 2.451057 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 1.091370 0.000000 ) a(3) = ( 0.000000 0.000000 2.451057 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.916279 -0.000000 ) b(3) = ( 0.000000 0.000000 0.407987 ) 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 (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 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 0.1359958), wk = 0.0136054 k( 3) = ( 0.0000000 0.1308970 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1308970 0.1359958), wk = 0.0136054 k( 5) = ( 0.0000000 0.2617941 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2617941 0.1359958), wk = 0.0136054 k( 7) = ( 0.0000000 0.3926911 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.3926911 0.1359958), wk = 0.0136054 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1359958), wk = 0.0272109 k( 11) = ( 0.1428571 0.1308970 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1308970 0.1359958), wk = 0.0272109 k( 13) = ( 0.1428571 0.2617941 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2617941 0.1359958), wk = 0.0272109 k( 15) = ( 0.1428571 0.3926911 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.3926911 0.1359958), wk = 0.0272109 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1359958), wk = 0.0272109 k( 19) = ( 0.2857143 0.1308970 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1308970 0.1359958), wk = 0.0272109 k( 21) = ( 0.2857143 0.2617941 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2617941 0.1359958), wk = 0.0272109 k( 23) = ( 0.2857143 0.3926911 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.3926911 0.1359958), wk = 0.0272109 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1359958), wk = 0.0272109 k( 27) = ( 0.4285714 0.1308970 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1308970 0.1359958), wk = 0.0272109 k( 29) = ( 0.4285714 0.2617941 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2617941 0.1359958), wk = 0.0272109 k( 31) = ( 0.4285714 0.3926911 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.3926911 0.1359958), wk = 0.0272109 k( 33) = ( 0.0000000 0.1308970 -0.1359958), wk = 0.0136054 k( 34) = ( 0.0000000 0.2617941 -0.1359958), wk = 0.0136054 k( 35) = ( 0.0000000 0.3926911 -0.1359958), wk = 0.0136054 k( 36) = ( -0.1428571 0.1308970 -0.1359958), wk = 0.0272109 k( 37) = ( -0.1428571 0.2617941 -0.1359958), wk = 0.0272109 k( 38) = ( -0.1428571 0.3926911 -0.1359958), wk = 0.0272109 k( 39) = ( -0.2857143 0.1308970 -0.1359958), wk = 0.0272109 k( 40) = ( -0.2857143 0.2617941 -0.1359958), wk = 0.0272109 k( 41) = ( -0.2857143 0.3926911 -0.1359958), wk = 0.0272109 k( 42) = ( -0.4285714 0.1308970 -0.1359958), wk = 0.0272109 k( 43) = ( -0.4285714 0.2617941 -0.1359958), wk = 0.0272109 k( 44) = ( -0.4285714 0.3926911 -0.1359958), 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: 74201 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 72895 G-vectors FFT dimensions: ( 40, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 282, 60) NL pseudopotentials 0.27 Mb ( 141, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1037) G-vector shells 0.00 Mb ( 527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 282, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.44 Mb ( 3600, 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 4.5 secs per-process dynamical memory: 37.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 26.0 secs total energy = -354.22535683 Ry Harris-Foulkes estimate = -355.67546266 Ry estimated scf accuracy < 1.76751090 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 6.4 total cpu time spent up to now is 41.9 secs total energy = -351.53697345 Ry Harris-Foulkes estimate = -359.76965583 Ry estimated scf accuracy < 39.11836725 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 5.4 total cpu time spent up to now is 56.3 secs total energy = -355.38054849 Ry Harris-Foulkes estimate = -355.48218622 Ry estimated scf accuracy < 0.45804540 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -355.39006696 Ry Harris-Foulkes estimate = -355.41327067 Ry estimated scf accuracy < 0.19487436 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.2 total cpu time spent up to now is 70.2 secs total energy = -355.37515291 Ry Harris-Foulkes estimate = -355.39662647 Ry estimated scf accuracy < 0.08918617 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.6 total cpu time spent up to now is 79.9 secs total energy = -355.39198555 Ry Harris-Foulkes estimate = -355.39348519 Ry estimated scf accuracy < 0.03414685 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 87.2 secs total energy = -355.39110226 Ry Harris-Foulkes estimate = -355.39336849 Ry estimated scf accuracy < 0.01493951 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 2.1 total cpu time spent up to now is 94.5 secs total energy = -355.39232691 Ry Harris-Foulkes estimate = -355.39264985 Ry estimated scf accuracy < 0.00073842 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.4 total cpu time spent up to now is 109.2 secs total energy = -355.39286650 Ry Harris-Foulkes estimate = -355.39303865 Ry estimated scf accuracy < 0.00147368 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 115.8 secs total energy = -355.39293531 Ry Harris-Foulkes estimate = -355.39294029 Ry estimated scf accuracy < 0.00003189 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 5.2 total cpu time spent up to now is 127.9 secs total energy = -355.39295238 Ry Harris-Foulkes estimate = -355.39295523 Ry estimated scf accuracy < 0.00004559 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 134.6 secs total energy = -355.39294813 Ry Harris-Foulkes estimate = -355.39295292 Ry estimated scf accuracy < 0.00002224 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 2.9 total cpu time spent up to now is 142.5 secs total energy = -355.39295067 Ry Harris-Foulkes estimate = -355.39295104 Ry estimated scf accuracy < 0.00000358 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 4.3 total cpu time spent up to now is 152.0 secs total energy = -355.39295111 Ry Harris-Foulkes estimate = -355.39295122 Ry estimated scf accuracy < 0.00000112 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.3 total cpu time spent up to now is 159.7 secs total energy = -355.39295114 Ry Harris-Foulkes estimate = -355.39295116 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 4.9 total cpu time spent up to now is 170.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9111 PWs) bands (ev): -50.4332 -50.4332 -50.3295 -50.3295 -27.1361 -27.1361 -26.9795 -26.9795 -26.5255 -26.5255 -26.4272 -26.4272 -26.3555 -26.3555 -26.1958 -26.1958 -12.1801 -12.1801 -9.2679 -9.2679 -8.2093 -8.2093 -7.9418 -7.9418 1.3476 1.3476 2.0150 2.0150 2.1193 2.1193 2.7309 2.7309 3.8381 3.8381 3.9258 3.9258 4.5781 4.5781 4.6786 4.6786 5.1104 5.1104 5.4372 5.4372 5.5800 5.5800 6.6947 6.6947 7.1007 7.1007 7.5284 7.5284 7.6145 7.6145 7.8020 7.8020 8.6660 8.6660 8.7971 8.7973 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 = 0.0000 0.0000 0.1360 ( 9100 PWs) bands (ev): -50.4332 -50.4332 -50.3295 -50.3295 -27.1361 -27.1361 -26.9795 -26.9795 -26.5255 -26.5255 -26.4272 -26.4272 -26.3555 -26.3555 -26.1958 -26.1958 -12.1793 -12.1793 -9.2713 -9.2713 -8.2444 -8.2444 -7.8989 -7.8989 1.3483 1.3483 1.5967 1.5967 2.1190 2.1190 3.5910 3.5910 3.8221 3.8221 3.9317 3.9317 4.5563 4.5563 4.7886 4.7886 4.9754 4.9754 5.1215 5.1215 5.3533 5.3533 6.7187 6.7187 7.0486 7.0486 7.5387 7.5387 7.6539 7.6539 7.8021 7.8021 8.6614 8.6614 8.8354 8.8354 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 = 0.0000 0.1309-0.0000 ( 9105 PWs) bands (ev): -50.4278 -50.4278 -50.3344 -50.3344 -27.1334 -27.1334 -26.9928 -26.9928 -26.5294 -26.5294 -26.4366 -26.4366 -26.3364 -26.3364 -26.1983 -26.1983 -12.0593 -12.0593 -9.4352 -9.4352 -8.1660 -8.1660 -7.9360 -7.9360 1.0871 1.0871 2.1564 2.1564 2.6111 2.6111 2.7470 2.7470 3.5671 3.5671 3.6951 3.6951 4.4112 4.4112 4.6212 4.6212 5.0844 5.0844 5.3250 5.3250 5.5088 5.5088 6.6538 6.6538 7.2269 7.2269 7.3059 7.3059 7.5243 7.5243 8.0639 8.0639 8.8319 8.8319 8.8776 8.8776 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1309 0.1360 ( 9103 PWs) bands (ev): -50.4278 -50.4278 -50.3344 -50.3344 -27.1334 -27.1334 -26.9928 -26.9928 -26.5294 -26.5294 -26.4366 -26.4366 -26.3364 -26.3364 -26.1983 -26.1983 -12.0586 -12.0586 -9.4365 -9.4365 -8.2108 -8.2108 -7.8860 -7.8860 0.9681 0.9681 2.1570 2.1570 2.3618 2.3618 3.4522 3.4522 3.5157 3.5157 3.6923 3.6923 4.4671 4.4671 4.6604 4.6604 4.8722 4.8722 5.2135 5.2135 5.3153 5.3153 6.6290 6.6290 7.2027 7.2027 7.3997 7.3997 7.5876 7.5876 8.0610 8.0610 8.8217 8.8217 8.8794 8.8794 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 0.2189 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2618-0.0000 ( 9116 PWs) bands (ev): -50.4130 -50.4130 -50.3483 -50.3483 -27.1233 -27.1233 -27.0270 -27.0270 -26.5293 -26.5293 -26.4601 -26.4601 -26.2965 -26.2965 -26.2073 -26.2073 -11.7106 -11.7106 -9.8996 -9.8996 -8.0599 -8.0599 -7.9117 -7.9117 1.0041 1.0041 2.2813 2.2813 2.3270 2.3270 3.2354 3.2354 3.3320 3.3320 3.5242 3.5242 4.2345 4.2345 4.5345 4.5345 4.8530 4.8530 5.1698 5.1698 5.2925 5.2925 6.3893 6.3893 7.2812 7.2812 7.3053 7.3053 7.8422 7.8422 8.5474 8.5474 8.9394 8.9394 9.1594 9.1594 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 0.9994 0.9994 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2618 0.1360 ( 9088 PWs) bands (ev): -50.4130 -50.4130 -50.3483 -50.3483 -27.1233 -27.1233 -27.0270 -27.0270 -26.5293 -26.5293 -26.4601 -26.4601 -26.2965 -26.2965 -26.2073 -26.2073 -11.7101 -11.7101 -9.8996 -9.8996 -8.1053 -8.1053 -7.8643 -7.8643 0.9377 0.9377 2.2843 2.2843 2.5816 2.5816 3.1387 3.1387 3.3163 3.3163 3.4898 3.4898 3.8646 3.8646 4.7638 4.7638 4.8997 4.8997 5.1220 5.1220 5.4271 5.4271 6.4150 6.4150 7.2431 7.2431 7.3780 7.3780 7.7834 7.7834 8.5404 8.5404 8.9423 8.9423 9.1388 9.1388 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 0.5815 0.5815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3927-0.0000 ( 9130 PWs) bands (ev): -50.3918 -50.3918 -50.3688 -50.3688 -27.1019 -27.1019 -27.0678 -27.0678 -26.5149 -26.5149 -26.4892 -26.4892 -26.2567 -26.2567 -26.2261 -26.2261 -11.1760 -11.1760 -10.5322 -10.5322 -7.9519 -7.9519 -7.9006 -7.9006 1.2126 1.2126 1.6626 1.6626 2.5232 2.5232 2.8807 2.8807 3.3941 3.3941 3.8160 3.8160 3.9690 3.9690 4.4004 4.4004 4.9684 4.9684 5.0634 5.0634 5.4337 5.4337 6.0451 6.0451 7.3122 7.3122 7.3342 7.3342 8.4664 8.4664 8.8794 8.8794 8.9760 8.9760 9.0227 9.0227 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 0.9943 0.9943 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3927 0.1360 ( 9127 PWs) bands (ev): -50.3918 -50.3918 -50.3688 -50.3688 -27.1019 -27.1019 -27.0678 -27.0678 -26.5149 -26.5149 -26.4892 -26.4892 -26.2567 -26.2567 -26.2261 -26.2261 -11.1757 -11.1757 -10.5322 -10.5322 -7.9716 -7.9716 -7.8818 -7.8818 1.2813 1.2813 1.8556 1.8556 2.5229 2.5229 2.8674 2.8674 2.9302 2.9302 3.1623 3.1623 4.4324 4.4324 4.8264 4.8264 5.0146 5.0146 5.1060 5.1060 5.5695 5.5695 6.0401 6.0401 7.2212 7.2212 7.2944 7.2944 8.4099 8.4099 8.8719 8.8719 8.9740 8.9740 8.9854 8.9854 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 9081 PWs) bands (ev): -50.4321 -50.4321 -50.3286 -50.3286 -27.1374 -27.1374 -26.9891 -26.9891 -26.5226 -26.5226 -26.4366 -26.4366 -26.3635 -26.3635 -26.1941 -26.1941 -12.1333 -12.1333 -9.2581 -9.2581 -8.1507 -8.1507 -7.8668 -7.8668 1.2787 1.2787 1.7804 1.7804 2.1972 2.1972 2.9071 2.9071 3.5542 3.5542 3.8975 3.8975 4.0824 4.0824 4.5081 4.5081 4.8287 4.8287 5.1162 5.1162 5.6867 5.6867 6.9906 6.9906 7.2975 7.2975 7.4990 7.4990 7.5133 7.5133 8.1672 8.1672 8.7841 8.7841 8.8916 8.8916 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 0.9981 0.9981 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1360 ( 9108 PWs) bands (ev): -50.4321 -50.4321 -50.3286 -50.3286 -27.1374 -27.1374 -26.9891 -26.9891 -26.5226 -26.5226 -26.4366 -26.4366 -26.3635 -26.3635 -26.1941 -26.1941 -12.1328 -12.1328 -9.2619 -9.2619 -8.1701 -8.1701 -7.8404 -7.8404 1.2796 1.2796 1.7269 1.7269 1.8875 1.8875 3.3713 3.3713 3.7957 3.7957 4.0306 4.0306 4.0942 4.0942 4.4432 4.4432 4.7793 4.7793 5.0410 5.0410 5.2208 5.2208 7.0600 7.0600 7.3694 7.3694 7.4699 7.4699 7.4878 7.4878 8.1681 8.1681 8.8015 8.8015 8.8929 8.8929 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 0.7223 0.7223 0.0016 0.0016 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1309-0.0000 ( 9106 PWs) bands (ev): -50.4268 -50.4268 -50.3336 -50.3336 -27.1347 -27.1347 -27.0013 -27.0013 -26.5290 -26.5290 -26.4458 -26.4458 -26.3426 -26.3426 -26.1968 -26.1968 -12.0163 -12.0163 -9.4279 -9.4279 -8.1075 -8.1075 -7.8628 -7.8628 1.1400 1.1400 1.8551 1.8551 2.6610 2.6610 2.9251 2.9251 3.4762 3.4762 3.6441 3.6441 3.9641 3.9641 4.4177 4.4177 4.6528 4.6528 5.1398 5.1398 5.5516 5.5516 6.9055 6.9055 7.3036 7.3036 7.3805 7.3805 7.5886 7.5886 8.3896 8.3896 8.8502 8.8502 8.9949 8.9949 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 0.9970 0.9970 0.5357 0.5357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1309 0.1360 ( 9104 PWs) bands (ev): -50.4268 -50.4268 -50.3336 -50.3336 -27.1347 -27.1347 -27.0013 -27.0013 -26.5290 -26.5290 -26.4458 -26.4458 -26.3426 -26.3426 -26.1968 -26.1968 -12.0158 -12.0158 -9.4294 -9.4294 -8.1379 -8.1379 -7.8279 -7.8279 1.0425 1.0425 1.9055 1.9055 2.3951 2.3951 3.3376 3.3376 3.5655 3.5655 3.7050 3.7050 4.0704 4.0704 4.3918 4.3918 4.6659 4.6659 4.8424 4.8424 5.3734 5.3734 6.8809 6.8809 7.3555 7.3555 7.4899 7.4899 7.5828 7.5828 8.3815 8.3815 8.8479 8.8479 8.9887 8.9887 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 0.8786 0.8786 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2618-0.0000 ( 9109 PWs) bands (ev): -50.4120 -50.4120 -50.3475 -50.3475 -27.1249 -27.1249 -27.0329 -27.0329 -26.5329 -26.5329 -26.4686 -26.4686 -26.3000 -26.3000 -26.2065 -26.2065 -11.6775 -11.6775 -9.8944 -9.8944 -8.0015 -8.0015 -7.8433 -7.8433 1.1332 1.1332 2.0380 2.0380 2.5254 2.5254 3.0951 3.0951 3.3459 3.3459 3.5504 3.5504 4.0732 4.0732 4.3799 4.3799 4.5321 4.5321 4.7284 4.7284 5.2313 5.2313 6.5775 6.5775 7.4139 7.4139 7.5083 7.5083 7.8083 7.8083 8.7962 8.7962 8.8444 8.8444 9.2242 9.2242 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 0.0901 0.0901 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2618 0.1360 ( 9101 PWs) bands (ev): -50.4120 -50.4120 -50.3475 -50.3475 -27.1249 -27.1249 -27.0329 -27.0329 -26.5329 -26.5329 -26.4686 -26.4686 -26.3000 -26.3000 -26.2065 -26.2065 -11.6771 -11.6771 -9.8945 -9.8945 -8.0368 -8.0368 -7.8065 -7.8065 1.0690 1.0690 2.0978 2.0978 2.6774 2.6774 3.0393 3.0393 3.2964 3.2964 3.6237 3.6237 3.9206 3.9206 4.2201 4.2201 4.3897 4.3897 4.9162 4.9162 5.4287 5.4287 6.5943 6.5943 7.3688 7.3688 7.5444 7.5444 7.7925 7.7925 8.7726 8.7726 8.8474 8.8474 9.2113 9.2113 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 0.7311 0.7311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3927-0.0000 ( 9123 PWs) bands (ev): -50.3909 -50.3909 -50.3678 -50.3678 -27.1042 -27.1042 -27.0714 -27.0714 -26.5216 -26.5216 -26.4967 -26.4967 -26.2583 -26.2583 -26.2263 -26.2263 -11.1556 -11.1556 -10.5226 -10.5226 -7.8923 -7.8923 -7.8376 -7.8376 1.3575 1.3575 1.7771 1.7771 2.4436 2.4436 2.7960 2.7960 3.4674 3.4674 3.8685 3.8685 3.9642 3.9642 4.3055 4.3055 4.3648 4.3648 4.5882 4.5882 5.4373 5.4373 6.1395 6.1395 7.5020 7.5020 7.5682 7.5682 8.3451 8.3451 8.8783 8.8783 8.9636 8.9636 8.9883 8.9883 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3927 0.1360 ( 9114 PWs) bands (ev): -50.3909 -50.3909 -50.3678 -50.3678 -27.1042 -27.1042 -27.0714 -27.0714 -26.5216 -26.5216 -26.4967 -26.4967 -26.2583 -26.2583 -26.2263 -26.2263 -11.1554 -11.1554 -10.5226 -10.5226 -7.9083 -7.9083 -7.8224 -7.8224 1.4252 1.4252 1.9663 1.9663 2.4165 2.4165 2.7557 2.7557 3.0449 3.0449 3.2968 3.2968 4.2586 4.2586 4.3140 4.3140 4.5680 4.5680 4.9958 4.9958 5.5595 5.5595 6.1280 6.1280 7.3989 7.3989 7.4829 7.4829 8.3196 8.3196 8.8398 8.8398 8.9466 8.9466 9.0053 9.0053 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 0.2294 0.2294 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 9093 PWs) bands (ev): -50.4298 -50.4298 -50.3267 -50.3267 -27.1406 -27.1406 -27.0118 -27.0118 -26.5159 -26.5159 -26.4572 -26.4572 -26.3802 -26.3802 -26.1900 -26.1900 -12.0301 -12.0301 -9.2369 -9.2369 -8.0061 -8.0061 -7.6883 -7.6883 1.1267 1.1267 1.2747 1.2747 2.5799 2.5799 2.6544 2.6544 3.0882 3.0882 3.2402 3.2402 3.4062 3.4062 4.3712 4.3712 5.0441 5.0441 5.1678 5.1678 5.4373 5.4373 6.9796 6.9796 7.2485 7.2485 7.3594 7.3594 8.3196 8.3196 8.7505 8.7505 9.0208 9.0208 9.1192 9.1192 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 0.8450 0.8450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1360 ( 9090 PWs) bands (ev): -50.4298 -50.4298 -50.3267 -50.3267 -27.1406 -27.1406 -27.0118 -27.0118 -26.5159 -26.5159 -26.4572 -26.4572 -26.3802 -26.3802 -26.1900 -26.1900 -12.0298 -12.0298 -9.2415 -9.2415 -7.9934 -7.9934 -7.6956 -7.6956 1.1280 1.1280 1.3084 1.3084 2.1744 2.1744 2.7820 2.7820 3.1262 3.1262 3.2665 3.2665 3.8580 3.8580 4.4176 4.4176 4.8839 4.8839 4.9966 4.9966 5.3922 5.3922 7.0519 7.0519 7.2669 7.2669 7.3618 7.3618 8.2363 8.2363 8.7605 8.7605 9.0182 9.0182 9.1153 9.1153 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 0.9998 0.9998 0.8204 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1309-0.0000 ( 9072 PWs) bands (ev): -50.4245 -50.4245 -50.3316 -50.3316 -27.1381 -27.1381 -27.0215 -27.0215 -26.5284 -26.5284 -26.4659 -26.4659 -26.3548 -26.3548 -26.1933 -26.1933 -11.9217 -11.9217 -9.4130 -9.4130 -7.9634 -7.9634 -7.6882 -7.6882 1.2072 1.2072 1.3942 1.3942 2.6684 2.6684 2.8678 2.8678 3.1022 3.1022 3.2698 3.2698 3.4153 3.4153 3.7927 3.7927 4.8650 4.8650 5.2080 5.2080 5.4618 5.4618 6.9670 6.9670 7.1450 7.1450 7.4228 7.4228 8.2486 8.2486 8.9170 8.9170 8.9321 8.9321 9.0788 9.0788 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 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1309 0.1360 ( 9103 PWs) bands (ev): -50.4245 -50.4245 -50.3316 -50.3316 -27.1381 -27.1381 -27.0215 -27.0215 -26.5284 -26.5284 -26.4659 -26.4659 -26.3548 -26.3548 -26.1933 -26.1933 -11.9214 -11.9214 -9.4152 -9.4152 -7.9639 -7.9639 -7.6843 -7.6843 1.1523 1.1523 1.4289 1.4289 2.5151 2.5151 2.8589 2.8589 3.1422 3.1422 3.2690 3.2690 3.6951 3.6951 3.9241 3.9241 4.7188 4.7188 5.0123 5.0123 5.4384 5.4384 7.0261 7.0261 7.1220 7.1220 7.5630 7.5630 8.1930 8.1930 8.8967 8.8967 8.9139 8.9139 9.0840 9.0840 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 0.2618-0.0000 ( 9091 PWs) bands (ev): -50.4098 -50.4098 -50.3455 -50.3455 -27.1290 -27.1290 -27.0475 -27.0475 -26.5411 -26.5411 -26.4875 -26.4875 -26.3065 -26.3065 -26.2043 -26.2043 -11.6058 -11.6058 -9.8855 -9.8855 -7.8578 -7.8578 -7.6788 -7.6788 1.4277 1.4277 1.7143 1.7143 2.7348 2.7348 2.9303 2.9303 3.0178 3.0178 3.2147 3.2147 3.4689 3.4689 3.6392 3.6392 4.7297 4.7297 4.9490 4.9490 5.0923 5.0923 6.9355 6.9355 7.0716 7.0716 7.6665 7.6665 8.2175 8.2175 8.6533 8.6533 9.0090 9.0090 9.0280 9.0280 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 0.2618 0.1360 ( 9093 PWs) bands (ev): -50.4098 -50.4098 -50.3455 -50.3455 -27.1290 -27.1290 -27.0475 -27.0475 -26.5411 -26.5411 -26.4875 -26.4875 -26.3065 -26.3065 -26.2043 -26.2043 -11.6056 -11.6056 -9.8858 -9.8858 -7.8717 -7.8717 -7.6639 -7.6639 1.3680 1.3680 1.7452 1.7452 2.7786 2.7786 2.9405 2.9405 3.0380 3.0380 3.2567 3.2567 3.5332 3.5332 3.6869 3.6869 4.1892 4.1892 4.9700 4.9700 5.4094 5.4094 6.9451 6.9451 7.0827 7.0827 7.7214 7.7214 8.1861 8.1861 8.6358 8.6358 8.9735 8.9735 9.0646 9.0646 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 0.3927-0.0000 ( 9106 PWs) bands (ev): -50.3887 -50.3887 -50.3658 -50.3658 -27.1102 -27.1102 -27.0806 -27.0806 -26.5357 -26.5357 -26.5135 -26.5135 -26.2608 -26.2608 -26.2261 -26.2261 -11.1130 -11.1130 -10.5042 -10.5042 -7.7464 -7.7464 -7.6844 -7.6844 1.7119 1.7119 2.0102 2.0102 2.3199 2.3199 2.6501 2.6501 3.1224 3.1224 3.2816 3.2816 3.6995 3.6995 3.9757 3.9757 4.2337 4.2337 4.4720 4.4720 5.5590 5.5590 6.3862 6.3862 7.3869 7.3869 7.6851 7.6851 8.3510 8.3510 8.6398 8.6398 8.8144 8.8144 8.9344 8.9344 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 0.4190 0.4190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3927 0.1360 ( 9106 PWs) bands (ev): -50.3887 -50.3887 -50.3658 -50.3658 -27.1102 -27.1102 -27.0806 -27.0806 -26.5357 -26.5357 -26.5135 -26.5135 -26.2608 -26.2608 -26.2261 -26.2261 -11.1129 -11.1129 -10.5042 -10.5042 -7.7544 -7.7544 -7.6768 -7.6768 1.7748 1.7748 2.1189 2.1189 2.3522 2.3522 2.6340 2.6340 2.9878 2.9878 3.2302 3.2302 3.4246 3.4246 3.6383 3.6383 4.4981 4.4981 4.9358 4.9358 5.5936 5.5936 6.3446 6.3446 7.3155 7.3155 7.5971 7.5971 8.3645 8.3645 8.6391 8.6391 8.8373 8.8373 8.9152 8.9152 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 0.9928 0.9928 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 ( 9108 PWs) bands (ev): -50.4280 -50.4280 -50.3251 -50.3251 -27.1437 -27.1437 -27.0311 -27.0311 -26.5105 -26.5105 -26.4730 -26.4730 -26.3923 -26.3923 -26.1868 -26.1868 -11.9492 -11.9492 -9.2208 -9.2208 -7.8748 -7.8748 -7.5340 -7.5340 0.8120 0.8120 1.0082 1.0082 2.3806 2.3806 2.4988 2.4988 2.8838 2.8838 2.9084 2.9084 3.0876 3.0876 4.6578 4.6578 5.0087 5.0087 5.3319 5.3319 5.3561 5.3561 6.6630 6.6630 7.3047 7.3047 7.4463 7.4463 8.8916 8.8916 9.2114 9.2114 9.2832 9.2832 9.2846 9.2846 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 0.9967 0.9967 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1360 ( 9096 PWs) bands (ev): -50.4280 -50.4280 -50.3251 -50.3251 -27.1437 -27.1437 -27.0311 -27.0311 -26.5105 -26.5105 -26.4730 -26.4730 -26.3923 -26.3923 -26.1868 -26.1868 -11.9490 -11.9490 -9.2258 -9.2258 -7.8404 -7.8404 -7.5640 -7.5640 0.8423 0.8423 1.0096 1.0096 2.1819 2.1819 2.4833 2.4833 2.8059 2.8059 2.8871 2.8871 3.5577 3.5577 4.4344 4.4344 5.0258 5.0258 5.0815 5.0815 5.7086 5.7086 6.6844 6.6844 7.1877 7.1877 7.4657 7.4657 8.8407 8.8407 9.2356 9.2356 9.2833 9.2833 9.2874 9.2874 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1309-0.0000 ( 9096 PWs) bands (ev): -50.4227 -50.4227 -50.3300 -50.3300 -27.1414 -27.1414 -27.0389 -27.0389 -26.5281 -26.5281 -26.4815 -26.4815 -26.3629 -26.3629 -26.1903 -26.1903 -11.8480 -11.8480 -9.4024 -9.4024 -7.8326 -7.8326 -7.5367 -7.5367 0.9533 0.9533 1.2183 1.2183 2.4418 2.4418 2.5297 2.5297 2.9136 2.9136 2.9968 2.9968 3.1813 3.1813 3.9656 3.9656 4.9147 4.9147 5.2338 5.2338 5.6255 5.6255 6.6474 6.6474 7.2427 7.2427 7.5291 7.5291 8.8223 8.8223 8.9733 8.9733 9.1460 9.1460 9.1653 9.1653 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 = 0.4286 0.1309 0.1360 ( 9101 PWs) bands (ev): -50.4227 -50.4227 -50.3300 -50.3300 -27.1414 -27.1414 -27.0389 -27.0389 -26.5281 -26.5281 -26.4815 -26.4815 -26.3629 -26.3629 -26.1903 -26.1903 -11.8479 -11.8479 -9.4051 -9.4051 -7.8127 -7.8127 -7.5540 -7.5540 0.9827 0.9827 1.1870 1.1870 2.2395 2.2395 2.6602 2.6602 2.8785 2.8785 2.9411 2.9411 3.4713 3.4713 4.0359 4.0359 4.6486 4.6486 5.2052 5.2052 5.6810 5.6810 6.6680 6.6680 7.2665 7.2665 7.5659 7.5659 8.7818 8.7818 8.9807 8.9807 9.1511 9.1511 9.1793 9.1793 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2618-0.0000 ( 9086 PWs) bands (ev): -50.4080 -50.4080 -50.3439 -50.3439 -27.1329 -27.1329 -27.0605 -27.0605 -26.5473 -26.5473 -26.5023 -26.5023 -26.3103 -26.3103 -26.2023 -26.2023 -11.5511 -11.5511 -9.8807 -9.8807 -7.7280 -7.7280 -7.5348 -7.5348 1.3347 1.3347 1.6654 1.6654 2.4820 2.4820 2.6432 2.6432 2.9424 2.9424 3.0873 3.0873 3.2722 3.2722 3.4443 3.4443 4.5984 4.5984 5.2385 5.2385 5.2644 5.2644 6.7059 6.7059 7.2929 7.2929 7.6819 7.6819 8.5283 8.5283 8.6899 8.6899 8.7178 8.7178 9.0345 9.0345 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2618 0.1360 ( 9104 PWs) bands (ev): -50.4080 -50.4080 -50.3439 -50.3439 -27.1329 -27.1329 -27.0605 -27.0605 -26.5473 -26.5473 -26.5023 -26.5023 -26.3103 -26.3103 -26.2023 -26.2023 -11.5510 -11.5510 -9.8811 -9.8811 -7.7268 -7.7268 -7.5351 -7.5351 1.3611 1.3611 1.6092 1.6092 2.3419 2.3419 2.7822 2.7822 2.9134 2.9134 3.1089 3.1089 3.4256 3.4256 3.6049 3.6049 4.1953 4.1953 5.0299 5.0299 5.5460 5.5460 6.7176 6.7176 7.3324 7.3324 7.7122 7.7122 8.5196 8.5196 8.6825 8.6825 8.7327 8.7327 9.0644 9.0644 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 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3927-0.0000 ( 9099 PWs) bands (ev): -50.3870 -50.3870 -50.3641 -50.3641 -27.1155 -27.1155 -27.0893 -27.0893 -26.5460 -26.5460 -26.5272 -26.5272 -26.2619 -26.2619 -26.2255 -26.2255 -11.0820 -11.0820 -10.4924 -10.4924 -7.6157 -7.6157 -7.5487 -7.5487 1.8302 1.8302 2.0368 2.0368 2.2797 2.2797 2.4383 2.4383 2.8475 2.8475 2.9559 2.9559 3.6419 3.6419 3.8514 3.8514 4.1646 4.1646 4.5226 4.5226 5.8195 5.8195 6.7179 6.7179 6.9935 6.9935 7.4589 7.4589 8.5437 8.5437 8.6642 8.6642 8.6792 8.6792 8.8482 8.8482 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3927 0.1360 ( 9088 PWs) bands (ev): -50.3870 -50.3870 -50.3641 -50.3641 -27.1155 -27.1155 -27.0893 -27.0893 -26.5460 -26.5460 -26.5272 -26.5272 -26.2619 -26.2619 -26.2255 -26.2255 -11.0820 -11.0820 -10.4925 -10.4925 -7.6180 -7.6180 -7.5464 -7.5464 1.8490 1.8490 2.0907 2.0907 2.2609 2.2609 2.5529 2.5529 2.8345 2.8345 2.9403 2.9403 3.3028 3.3028 3.6183 3.6183 4.3881 4.3881 4.8584 4.8584 5.7494 5.7494 6.6092 6.6092 6.9895 6.9895 7.4350 7.4350 8.5729 8.5729 8.6858 8.6858 8.7342 8.7342 8.8719 8.8719 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 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1309-0.1360 ( 9103 PWs) bands (ev): -50.4278 -50.4278 -50.3344 -50.3344 -27.1334 -27.1334 -26.9928 -26.9928 -26.5294 -26.5294 -26.4366 -26.4366 -26.3364 -26.3364 -26.1983 -26.1983 -12.0586 -12.0586 -9.4365 -9.4365 -8.2108 -8.2108 -7.8860 -7.8860 0.9681 0.9681 2.1570 2.1570 2.3618 2.3618 3.4522 3.4522 3.5157 3.5157 3.6923 3.6923 4.4671 4.4671 4.6604 4.6604 4.8722 4.8722 5.2135 5.2135 5.3153 5.3153 6.6290 6.6290 7.2027 7.2027 7.3997 7.3997 7.5876 7.5876 8.0610 8.0610 8.8217 8.8217 8.8794 8.8794 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 0.2189 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2618-0.1360 ( 9088 PWs) bands (ev): -50.4130 -50.4130 -50.3483 -50.3483 -27.1233 -27.1233 -27.0270 -27.0270 -26.5293 -26.5293 -26.4601 -26.4601 -26.2965 -26.2965 -26.2073 -26.2073 -11.7101 -11.7101 -9.8996 -9.8996 -8.1053 -8.1053 -7.8643 -7.8643 0.9377 0.9377 2.2843 2.2843 2.5816 2.5816 3.1387 3.1387 3.3163 3.3163 3.4898 3.4898 3.8646 3.8646 4.7638 4.7638 4.8997 4.8997 5.1220 5.1220 5.4271 5.4271 6.4150 6.4150 7.2431 7.2431 7.3780 7.3780 7.7834 7.7834 8.5404 8.5404 8.9423 8.9423 9.1388 9.1388 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 0.5814 0.5814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3927-0.1360 ( 9127 PWs) bands (ev): -50.3918 -50.3918 -50.3688 -50.3688 -27.1019 -27.1019 -27.0678 -27.0678 -26.5149 -26.5149 -26.4892 -26.4892 -26.2567 -26.2567 -26.2261 -26.2261 -11.1757 -11.1757 -10.5322 -10.5322 -7.9716 -7.9716 -7.8818 -7.8818 1.2813 1.2813 1.8556 1.8556 2.5229 2.5229 2.8674 2.8674 2.9302 2.9302 3.1623 3.1623 4.4324 4.4324 4.8264 4.8264 5.0146 5.0146 5.1060 5.1060 5.5695 5.5695 6.0401 6.0401 7.2212 7.2212 7.2944 7.2944 8.4099 8.4099 8.8719 8.8719 8.9740 8.9740 8.9854 8.9854 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1309-0.1360 ( 9104 PWs) bands (ev): -50.4268 -50.4268 -50.3336 -50.3336 -27.1347 -27.1347 -27.0013 -27.0013 -26.5290 -26.5290 -26.4458 -26.4458 -26.3426 -26.3426 -26.1968 -26.1968 -12.0158 -12.0158 -9.4294 -9.4294 -8.1379 -8.1379 -7.8279 -7.8279 1.0425 1.0425 1.9055 1.9055 2.3951 2.3951 3.3376 3.3376 3.5655 3.5655 3.7050 3.7050 4.0704 4.0704 4.3918 4.3918 4.6659 4.6659 4.8424 4.8424 5.3734 5.3734 6.8808 6.8808 7.3555 7.3555 7.4899 7.4899 7.5828 7.5828 8.3815 8.3815 8.8479 8.8479 8.9887 8.9887 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 0.8786 0.8786 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2618-0.1360 ( 9101 PWs) bands (ev): -50.4120 -50.4120 -50.3475 -50.3475 -27.1249 -27.1249 -27.0329 -27.0329 -26.5329 -26.5329 -26.4686 -26.4686 -26.3000 -26.3000 -26.2065 -26.2065 -11.6771 -11.6771 -9.8945 -9.8945 -8.0368 -8.0368 -7.8065 -7.8065 1.0690 1.0690 2.0978 2.0978 2.6774 2.6774 3.0393 3.0393 3.2964 3.2964 3.6237 3.6237 3.9206 3.9206 4.2201 4.2201 4.3897 4.3897 4.9162 4.9162 5.4287 5.4287 6.5943 6.5943 7.3688 7.3688 7.5444 7.5444 7.7925 7.7925 8.7726 8.7726 8.8474 8.8474 9.2113 9.2113 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 0.7313 0.7313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.3927-0.1360 ( 9114 PWs) bands (ev): -50.3909 -50.3909 -50.3678 -50.3678 -27.1042 -27.1042 -27.0714 -27.0714 -26.5216 -26.5216 -26.4967 -26.4967 -26.2583 -26.2583 -26.2263 -26.2263 -11.1554 -11.1554 -10.5226 -10.5226 -7.9083 -7.9083 -7.8224 -7.8224 1.4252 1.4252 1.9663 1.9663 2.4165 2.4165 2.7557 2.7557 3.0449 3.0449 3.2968 3.2968 4.2586 4.2586 4.3140 4.3140 4.5680 4.5680 4.9958 4.9958 5.5595 5.5595 6.1280 6.1280 7.3989 7.3989 7.4830 7.4830 8.3196 8.3196 8.8398 8.8398 8.9466 8.9466 9.0053 9.0053 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 0.2296 0.2296 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1309-0.1360 ( 9103 PWs) bands (ev): -50.4245 -50.4245 -50.3316 -50.3316 -27.1381 -27.1381 -27.0215 -27.0215 -26.5284 -26.5284 -26.4659 -26.4659 -26.3548 -26.3548 -26.1933 -26.1933 -11.9214 -11.9214 -9.4152 -9.4152 -7.9639 -7.9639 -7.6843 -7.6843 1.1523 1.1523 1.4289 1.4289 2.5151 2.5151 2.8589 2.8589 3.1422 3.1422 3.2690 3.2690 3.6951 3.6951 3.9241 3.9241 4.7188 4.7188 5.0123 5.0123 5.4384 5.4384 7.0261 7.0261 7.1220 7.1220 7.5630 7.5630 8.1930 8.1930 8.8967 8.8967 8.9139 8.9139 9.0840 9.0840 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 0.2618-0.1360 ( 9093 PWs) bands (ev): -50.4098 -50.4098 -50.3455 -50.3455 -27.1290 -27.1290 -27.0475 -27.0475 -26.5411 -26.5411 -26.4875 -26.4875 -26.3065 -26.3065 -26.2043 -26.2043 -11.6056 -11.6056 -9.8858 -9.8858 -7.8717 -7.8717 -7.6639 -7.6639 1.3680 1.3680 1.7452 1.7452 2.7786 2.7786 2.9405 2.9405 3.0380 3.0380 3.2567 3.2567 3.5332 3.5332 3.6869 3.6869 4.1892 4.1892 4.9700 4.9700 5.4094 5.4094 6.9451 6.9451 7.0827 7.0827 7.7214 7.7214 8.1861 8.1861 8.6358 8.6358 8.9735 8.9735 9.0646 9.0646 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 0.3927-0.1360 ( 9106 PWs) bands (ev): -50.3887 -50.3887 -50.3658 -50.3658 -27.1102 -27.1102 -27.0806 -27.0806 -26.5357 -26.5357 -26.5135 -26.5135 -26.2608 -26.2608 -26.2261 -26.2261 -11.1129 -11.1129 -10.5042 -10.5042 -7.7544 -7.7544 -7.6768 -7.6768 1.7748 1.7748 2.1189 2.1189 2.3522 2.3522 2.6340 2.6340 2.9878 2.9878 3.2302 3.2302 3.4246 3.4246 3.6383 3.6383 4.4981 4.4981 4.9358 4.9358 5.5936 5.5936 6.3446 6.3446 7.3155 7.3155 7.5971 7.5971 8.3645 8.3645 8.6391 8.6391 8.8373 8.8373 8.9152 8.9152 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1309-0.1360 ( 9101 PWs) bands (ev): -50.4227 -50.4227 -50.3300 -50.3300 -27.1414 -27.1414 -27.0389 -27.0389 -26.5281 -26.5281 -26.4815 -26.4815 -26.3629 -26.3629 -26.1903 -26.1903 -11.8479 -11.8479 -9.4051 -9.4051 -7.8127 -7.8127 -7.5540 -7.5540 0.9827 0.9827 1.1870 1.1870 2.2395 2.2395 2.6602 2.6602 2.8785 2.8785 2.9411 2.9411 3.4713 3.4713 4.0359 4.0359 4.6486 4.6486 5.2052 5.2052 5.6810 5.6810 6.6680 6.6680 7.2665 7.2665 7.5659 7.5659 8.7818 8.7818 8.9807 8.9807 9.1511 9.1511 9.1793 9.1793 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2618-0.1360 ( 9104 PWs) bands (ev): -50.4080 -50.4080 -50.3439 -50.3439 -27.1329 -27.1329 -27.0605 -27.0605 -26.5473 -26.5473 -26.5023 -26.5023 -26.3103 -26.3103 -26.2023 -26.2023 -11.5510 -11.5510 -9.8811 -9.8811 -7.7268 -7.7268 -7.5351 -7.5351 1.3611 1.3611 1.6092 1.6092 2.3419 2.3419 2.7822 2.7822 2.9134 2.9134 3.1089 3.1089 3.4256 3.4256 3.6049 3.6049 4.1953 4.1953 5.0299 5.0299 5.5460 5.5460 6.7176 6.7176 7.3324 7.3324 7.7122 7.7122 8.5196 8.5196 8.6825 8.6825 8.7327 8.7327 9.0644 9.0644 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 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.3927-0.1360 ( 9088 PWs) bands (ev): -50.3870 -50.3870 -50.3641 -50.3641 -27.1155 -27.1155 -27.0893 -27.0893 -26.5460 -26.5460 -26.5272 -26.5272 -26.2619 -26.2619 -26.2255 -26.2255 -11.0820 -11.0820 -10.4925 -10.4925 -7.6180 -7.6180 -7.5464 -7.5464 1.8490 1.8490 2.0907 2.0907 2.2609 2.2609 2.5529 2.5529 2.8345 2.8345 2.9403 2.9403 3.3028 3.3028 3.6183 3.6183 4.3881 4.3881 4.8584 4.8584 5.7494 5.7494 6.6092 6.6092 6.9895 6.9895 7.4351 7.4351 8.5729 8.5729 8.6858 8.6858 8.7342 8.7342 8.8719 8.8719 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 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3824 ev ! total energy = -355.39295118 Ry Harris-Foulkes estimate = -355.39295118 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.63471382 Ry hartree contribution = 172.82673236 Ry xc contribution = -60.73315885 Ry ewald contribution = -155.85136858 Ry smearing contrib. (-TS) = -0.00044229 Ry convergence has been achieved in 16 iterations Writing output data file TiBrO.save init_run : 2.62s CPU 2.81s WALL ( 1 calls) electrons : 163.68s CPU 166.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 2.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 146.26s CPU 148.29s WALL ( 16 calls) sum_band : 16.89s CPU 17.19s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) newd : 0.37s CPU 0.37s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 1452 calls) cegterg : 143.63s CPU 145.16s WALL ( 704 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 704 calls) addusdens : 0.06s CPU 0.06s WALL ( 16 calls) Called by *egterg: h_psi : 90.07s CPU 91.66s WALL ( 3456 calls) s_psi : 1.38s CPU 1.35s WALL ( 3456 calls) g_psi : 0.14s CPU 0.12s WALL ( 2708 calls) cdiaghg : 42.19s CPU 42.04s WALL ( 3412 calls) cegterg:over : 4.37s CPU 4.50s WALL ( 2708 calls) cegterg:upda : 3.12s CPU 3.19s WALL ( 2708 calls) cegterg:last : 1.36s CPU 1.42s WALL ( 770 calls) cdiaghg:chol : 1.63s CPU 1.68s WALL ( 3412 calls) cdiaghg:inve : 0.90s CPU 0.85s WALL ( 3412 calls) cdiaghg:para : 2.58s CPU 2.63s WALL ( 6824 calls) Called by h_psi: h_psi:vloc : 84.14s CPU 85.38s WALL ( 3456 calls) h_psi:vnl : 5.81s CPU 6.12s WALL ( 3456 calls) add_vuspsi : 2.60s CPU 2.78s WALL ( 3456 calls) General routines calbec : 4.16s CPU 4.27s WALL ( 4160 calls) fft : 0.16s CPU 0.16s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 96.39s CPU 97.93s WALL ( 552488 calls) interpolate : 0.09s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 65.15s CPU 66.27s WALL ( 553131 calls) PWSCF : 2m53.54s CPU 2m58.84s WALL This run was terminated on: 4:27:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=