Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:49: 2 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 28 28 8 1336 1336 204 Max 29 29 9 1345 1345 211 Sum 1039 1039 301 48303 48303 7417 bravais-lattice index = 14 lattice parameter (alat) = 6.8578 a.u. unit-cell volume = 499.6658 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.857816 celldm(2)= 1.000000 celldm(3)= 1.788923 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.788923 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.558996 ) PseudoPot. # 1 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. # 2 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 Br 7.00 79.90400 Br( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1397489), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2794978), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1397489), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2794978), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1397489), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2794978), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1397489), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2794978), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1397489), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2794978), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1397489), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2794978), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1397489), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2794978), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1397489), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2794978), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1397489), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2794978), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1397489), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2794978), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1397489), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1397489), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1397489), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1397489), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1397489), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 48303 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 356, 34) NL pseudopotentials 0.17 Mb ( 178, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1343) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 356, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.88801, renormalised to 26.00000 Starting wfc are 16 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 5.7 total cpu time spent up to now is 9.2 secs total energy = -175.24217678 Ry Harris-Foulkes estimate = -175.26097513 Ry estimated scf accuracy < 0.03535053 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -175.23975710 Ry Harris-Foulkes estimate = -175.26611842 Ry estimated scf accuracy < 0.05724672 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.7 secs total energy = -175.25212743 Ry Harris-Foulkes estimate = -175.25633588 Ry estimated scf accuracy < 0.01135496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 2.1 total cpu time spent up to now is 15.6 secs total energy = -175.25428293 Ry Harris-Foulkes estimate = -175.25446903 Ry estimated scf accuracy < 0.00055753 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 18.0 secs total energy = -175.25439389 Ry Harris-Foulkes estimate = -175.25440159 Ry estimated scf accuracy < 0.00002358 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-08, avg # of iterations = 1.6 total cpu time spent up to now is 19.9 secs total energy = -175.25439786 Ry Harris-Foulkes estimate = -175.25439801 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 2.9 total cpu time spent up to now is 22.2 secs total energy = -175.25439808 Ry Harris-Foulkes estimate = -175.25439810 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 2.3 total cpu time spent up to now is 24.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6035 PWs) bands (ev): -49.7578 -49.7578 -26.4528 -26.4528 -25.8063 -25.8063 -25.7912 -25.7912 -9.3804 -9.3804 -8.7627 -8.7627 0.9575 0.9575 3.5977 3.5977 3.8750 3.8750 4.1832 4.1832 4.8356 4.8356 5.0866 5.0866 7.8810 7.8810 8.0209 8.0209 8.0255 8.0255 9.3523 9.3523 9.4523 9.4523 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 0.9994 0.9994 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1397 ( 6041 PWs) bands (ev): -49.7578 -49.7578 -26.4528 -26.4528 -25.8063 -25.8063 -25.7912 -25.7912 -9.3159 -9.3159 -8.8425 -8.8425 1.2738 1.2738 3.5936 3.5936 3.6616 3.6616 3.9003 3.9003 4.7048 4.7048 5.0394 5.0394 7.9960 7.9960 8.0160 8.0160 8.0419 8.0419 9.4062 9.4062 9.5112 9.5112 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 0.9999 0.9999 0.9996 0.9996 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2795 ( 6058 PWs) bands (ev): -49.7578 -49.7578 -26.4528 -26.4528 -25.8063 -25.8063 -25.7912 -25.7912 -9.2172 -9.2172 -8.9564 -8.9564 1.8151 1.8151 2.8564 2.8564 3.6567 3.6567 3.9276 3.9276 4.6287 4.6287 4.9906 4.9906 8.0065 8.0065 8.0111 8.0111 8.1029 8.1029 9.4606 9.4606 9.5707 9.5707 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 0.9998 0.9998 0.9997 0.9997 0.8054 0.8054 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6027 PWs) bands (ev): -49.7571 -49.7571 -26.4561 -26.4561 -25.8129 -25.8129 -25.7913 -25.7913 -9.2817 -9.2817 -8.7229 -8.7229 1.1268 1.1268 3.2723 3.2723 3.7401 3.7401 3.9519 3.9519 4.3986 4.3986 4.7648 4.7648 7.8490 7.8490 8.1140 8.1140 8.2071 8.2071 9.3201 9.3201 9.4348 9.4348 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 0.6470 0.6470 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1397 ( 6033 PWs) bands (ev): -49.7571 -49.7571 -26.4561 -26.4561 -25.8129 -25.8129 -25.7914 -25.7914 -9.2198 -9.2198 -8.7978 -8.7978 1.4154 1.4154 3.1241 3.1241 3.6954 3.6954 3.8483 3.8483 4.2554 4.2554 4.6670 4.6670 7.8964 7.8964 8.1858 8.1858 8.2142 8.2142 9.2723 9.2723 9.5165 9.5165 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 0.0092 0.0092 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2795 ( 6042 PWs) bands (ev): -49.7571 -49.7571 -26.4561 -26.4561 -25.8129 -25.8129 -25.7914 -25.7914 -9.1258 -9.1258 -8.9042 -8.9042 1.9126 1.9126 2.6128 2.6128 3.6452 3.6452 3.8572 3.8572 4.1269 4.1269 4.6648 4.6648 7.8987 7.8987 8.2017 8.2017 8.3385 8.3385 9.2108 9.2108 9.4959 9.4959 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6015 PWs) bands (ev): -49.7552 -49.7552 -26.4645 -26.4645 -25.8294 -25.8294 -25.7908 -25.7908 -9.0269 -9.0269 -8.6266 -8.6266 1.5727 1.5727 2.5259 2.5259 2.7832 2.7832 3.6617 3.6617 3.9577 3.9577 4.3351 4.3351 7.5791 7.5791 8.4733 8.4733 8.5415 8.5415 9.5190 9.5190 9.5693 9.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1397 ( 6034 PWs) bands (ev): -49.7552 -49.7552 -26.4645 -26.4645 -25.8294 -25.8294 -25.7908 -25.7908 -8.9695 -8.9695 -8.6919 -8.6919 1.7508 1.7508 2.3825 2.3825 2.9657 2.9657 3.6208 3.6208 3.8038 3.8038 4.2178 4.2178 7.6009 7.6009 8.4540 8.4540 8.5484 8.5484 9.5502 9.5502 9.6107 9.6107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2795 ( 6046 PWs) bands (ev): -49.7552 -49.7552 -26.4645 -26.4645 -25.8294 -25.8294 -25.7908 -25.7908 -8.8967 -8.8967 -8.7700 -8.7700 1.9651 1.9651 2.1047 2.1047 3.1351 3.1351 3.5527 3.5527 3.7339 3.7339 4.2977 4.2977 7.5779 7.5779 8.5529 8.5529 8.6296 8.6296 9.2629 9.2629 9.5087 9.5087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6045 PWs) bands (ev): -49.7534 -49.7534 -26.4733 -26.4733 -25.8457 -25.8457 -25.7898 -25.7898 -8.7348 -8.7348 -8.5392 -8.5392 1.4709 1.4709 2.0477 2.0477 2.3800 2.3800 3.4345 3.4345 3.6192 3.6192 3.9636 3.9636 7.3114 7.3114 8.8146 8.8146 8.9230 8.9230 9.7225 9.7225 9.8825 9.8825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1397 ( 6051 PWs) bands (ev): -49.7534 -49.7534 -26.4733 -26.4733 -25.8457 -25.8457 -25.7898 -25.7898 -8.6811 -8.6811 -8.5955 -8.5955 1.4845 1.4845 1.8111 1.8111 2.8538 2.8538 3.2171 3.2171 3.6219 3.6219 3.9514 3.9514 7.3111 7.3111 8.8194 8.8194 8.8562 8.8562 9.6911 9.6911 10.0933 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2795 ( 6050 PWs) bands (ev): -49.7534 -49.7534 -26.4733 -26.4733 -25.8457 -25.8457 -25.7898 -25.7898 -8.6793 -8.6793 -8.5963 -8.5963 1.3861 1.3861 1.6877 1.6877 2.9693 2.9693 3.4572 3.4572 3.5358 3.5358 4.0885 4.0885 7.2724 7.2724 8.8266 8.8266 8.9148 8.9148 9.5845 9.5845 9.8074 9.8074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6038 PWs) bands (ev): -49.7527 -49.7527 -26.4770 -26.4770 -25.8524 -25.8524 -25.7893 -25.7893 -8.5550 -8.5550 -8.5519 -8.5519 1.0896 1.0896 1.8897 1.8897 2.8524 2.8524 2.9893 2.9893 3.5775 3.5775 3.8232 3.8232 7.2062 7.2062 8.9342 8.9342 9.1443 9.1443 9.7983 9.7983 9.9892 9.9892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1397 ( 6046 PWs) bands (ev): -49.7527 -49.7527 -26.4770 -26.4770 -25.8524 -25.8524 -25.7893 -25.7893 -8.5923 -8.5923 -8.5131 -8.5131 1.0676 1.0676 1.6929 1.6929 2.8623 2.8623 3.2993 3.2993 3.4971 3.4971 3.9432 3.9432 7.1813 7.1813 8.9338 8.9338 9.1385 9.1385 9.7123 9.7123 10.0967 10.0967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2795 ( 6032 PWs) bands (ev): -49.7527 -49.7527 -26.4770 -26.4770 -25.8524 -25.8524 -25.7893 -25.7893 -8.6080 -8.6080 -8.4960 -8.4960 1.0585 1.0585 1.5211 1.5211 2.9398 2.9398 3.4380 3.4380 3.5134 3.5134 4.0372 4.0372 7.1510 7.1510 8.9332 8.9332 9.1307 9.1307 9.6287 9.6287 10.1845 10.1845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6032 PWs) bands (ev): -49.7558 -49.7558 -26.4620 -26.4620 -25.8243 -25.8243 -25.7912 -25.7912 -9.1047 -9.1047 -8.6545 -8.6545 1.4382 1.4382 2.8037 2.8037 3.1264 3.1264 3.6264 3.6264 4.0056 4.0056 4.4248 4.4248 7.9187 7.9187 8.0605 8.0605 8.5585 8.5585 9.3147 9.3147 9.5796 9.5796 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 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1397 ( 6039 PWs) bands (ev): -49.7558 -49.7558 -26.4620 -26.4620 -25.8243 -25.8243 -25.7913 -25.7913 -9.0517 -9.0517 -8.7159 -8.7159 1.6341 1.6341 2.6471 2.6471 3.1607 3.1607 3.6612 3.6612 3.9351 3.9351 4.3090 4.3090 7.9531 7.9531 8.0556 8.0556 8.6288 8.6288 9.3389 9.3389 9.4171 9.4171 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 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2795 ( 6034 PWs) bands (ev): -49.7558 -49.7558 -26.4620 -26.4620 -25.8243 -25.8243 -25.7913 -25.7913 -8.9642 -8.9642 -8.8117 -8.8117 2.0085 2.0085 2.2707 2.2707 3.3368 3.3368 3.6053 3.6053 3.8289 3.8289 4.2208 4.2208 7.9889 7.9889 8.0502 8.0502 8.7228 8.7228 9.2056 9.2056 9.4045 9.4045 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 0.9999 0.9999 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6038 PWs) bands (ev): -49.7539 -49.7539 -26.4705 -26.4705 -25.8403 -25.8403 -25.7910 -25.7910 -8.8303 -8.8303 -8.5591 -8.5591 1.8260 1.8260 2.1311 2.1311 2.3989 2.3989 3.3894 3.3894 3.5502 3.5502 3.9666 3.9666 7.7470 7.7470 8.3783 8.3783 8.9378 8.9378 9.3355 9.3355 9.9357 9.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1397 ( 6031 PWs) bands (ev): -49.7539 -49.7539 -26.4705 -26.4705 -25.8403 -25.8403 -25.7910 -25.7910 -8.7834 -8.7834 -8.6097 -8.6097 1.8526 1.8526 1.9286 1.9286 2.7589 2.7589 3.3257 3.3257 3.6020 3.6020 3.7985 3.7985 7.7746 7.7746 8.2952 8.2952 8.9448 8.9448 9.4270 9.4270 9.8835 9.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2795 ( 6042 PWs) bands (ev): -49.7539 -49.7539 -26.4705 -26.4705 -25.8403 -25.8403 -25.7910 -25.7910 -8.7287 -8.7287 -8.6662 -8.6662 1.7357 1.7357 1.8721 1.8721 3.0224 3.0224 3.3741 3.3741 3.5530 3.5530 3.8100 3.8100 7.7016 7.7016 8.3554 8.3554 8.9757 8.9757 9.4396 9.4396 9.6070 9.6070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6060 PWs) bands (ev): -49.7527 -49.7527 -26.4768 -26.4768 -25.8514 -25.8514 -25.7907 -25.7907 -8.5970 -8.5970 -8.5118 -8.5118 1.3050 1.3050 1.9784 1.9784 2.6635 2.6635 3.1344 3.1344 3.3336 3.3336 3.5344 3.5344 7.5961 7.5961 8.7760 8.7760 9.0710 9.0710 9.5341 9.5341 9.9674 9.9674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1397 ( 6046 PWs) bands (ev): -49.7527 -49.7527 -26.4768 -26.4768 -25.8514 -25.8514 -25.7907 -25.7907 -8.5580 -8.5580 -8.5508 -8.5508 1.3052 1.3052 1.7803 1.7803 2.9431 2.9431 3.0941 3.0941 3.3613 3.3613 3.5375 3.5375 7.5672 7.5672 8.7299 8.7299 9.0641 9.0641 9.5514 9.5514 10.1434 10.1434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2795 ( 6036 PWs) bands (ev): -49.7527 -49.7527 -26.4768 -26.4768 -25.8514 -25.8514 -25.7907 -25.7907 -8.5933 -8.5933 -8.5141 -8.5141 1.2665 1.2665 1.6330 1.6330 2.9316 2.9316 3.2738 3.2738 3.3845 3.3845 3.6742 3.6742 7.4960 7.4960 8.7483 8.7483 9.0605 9.0605 9.5496 9.5496 10.0991 10.0991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6044 PWs) bands (ev): -49.7527 -49.7527 -26.4765 -26.4765 -25.8503 -25.8503 -25.7920 -25.7920 -8.6155 -8.6155 -8.4951 -8.4951 1.6514 1.6514 2.0496 2.0496 2.5609 2.5609 2.8527 2.8527 3.0876 3.0876 3.5181 3.5181 8.2122 8.2122 8.3275 8.3275 9.0428 9.0428 9.3066 9.3066 9.9662 9.9662 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1397 ( 6032 PWs) bands (ev): -49.7527 -49.7527 -26.4765 -26.4765 -25.8503 -25.8503 -25.7920 -25.7920 -8.5980 -8.5980 -8.5126 -8.5126 1.6106 1.6106 1.8770 1.8770 2.7160 2.7160 2.9841 2.9841 3.0994 3.0994 3.5022 3.5022 8.1614 8.1614 8.2663 8.2663 9.0472 9.0472 9.3972 9.3972 10.0021 10.0021 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 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2795 ( 6014 PWs) bands (ev): -49.7527 -49.7527 -26.4765 -26.4765 -25.8503 -25.8503 -25.7920 -25.7920 -8.5595 -8.5595 -8.5513 -8.5513 1.5647 1.5647 1.7774 1.7774 2.7783 2.7783 3.0192 3.0192 3.3004 3.3004 3.4206 3.4206 8.1113 8.1113 8.2075 8.2075 9.0494 9.0494 9.5306 9.5306 9.9792 9.9792 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 0.6908 0.6908 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6022 PWs) bands (ev): -49.7521 -49.7521 -26.4789 -26.4789 -25.8544 -25.8544 -25.7926 -25.7926 -8.5028 -8.5028 -8.4874 -8.4874 1.5578 1.5578 2.0312 2.0312 2.4621 2.4621 2.8735 2.8735 3.0111 3.0111 3.1844 3.1844 8.2241 8.2241 8.7402 8.7402 8.8246 8.8246 9.4459 9.4459 9.7368 9.7368 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1397 ( 6031 PWs) bands (ev): -49.7521 -49.7521 -26.4789 -26.4789 -25.8544 -25.8544 -25.7926 -25.7926 -8.5084 -8.5084 -8.4813 -8.4813 1.5635 1.5635 1.9075 1.9075 2.4069 2.4069 2.8677 2.8677 3.1486 3.1486 3.2851 3.2851 8.1462 8.1462 8.6861 8.6861 8.8056 8.8056 9.5568 9.5568 9.9142 9.9142 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 0.1462 0.1462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2795 ( 6008 PWs) bands (ev): -49.7521 -49.7521 -26.4789 -26.4789 -25.8544 -25.8544 -25.7926 -25.7926 -8.5121 -8.5121 -8.4771 -8.4771 1.5696 1.5696 1.7967 1.7967 2.4376 2.4376 2.7456 2.7456 3.2831 3.2831 3.4088 3.4088 8.0741 8.0741 8.6349 8.6349 8.7922 8.7922 9.6968 9.6968 10.0834 10.0834 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 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1397 ( 6033 PWs) bands (ev): -49.7571 -49.7571 -26.4561 -26.4561 -25.8129 -25.8129 -25.7914 -25.7914 -9.2220 -9.2220 -8.7952 -8.7952 1.4054 1.4054 3.1168 3.1168 3.6589 3.6589 3.8678 3.8678 4.2372 4.2372 4.7573 4.7573 7.8753 7.8753 8.1973 8.1973 8.2655 8.2655 9.2337 9.2337 9.4112 9.4112 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1397 ( 6034 PWs) bands (ev): -49.7552 -49.7552 -26.4645 -26.4645 -25.8294 -25.8294 -25.7908 -25.7908 -8.9867 -8.9867 -8.6721 -8.6721 1.6525 1.6525 2.4218 2.4218 2.8326 2.8326 3.6175 3.6175 3.9671 3.9671 4.3995 4.3995 7.5517 7.5517 8.5452 8.5452 8.6668 8.6668 9.2120 9.2120 9.4662 9.4662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1397 ( 6051 PWs) bands (ev): -49.7534 -49.7534 -26.4733 -26.4733 -25.8457 -25.8457 -25.7898 -25.7898 -8.7338 -8.7338 -8.5393 -8.5393 1.3536 1.3536 1.8622 1.8622 2.6037 2.6037 3.4966 3.4966 3.6814 3.6814 4.1071 4.1071 7.2714 7.2714 8.8187 8.8187 9.0080 9.0080 9.6013 9.6013 9.6409 9.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1397 ( 6031 PWs) bands (ev): -49.7539 -49.7539 -26.4705 -26.4705 -25.8403 -25.8403 -25.7910 -25.7910 -8.8042 -8.8042 -8.5869 -8.5869 1.6827 1.6827 2.0473 2.0473 2.6535 2.6535 3.3816 3.3816 3.6292 3.6292 3.9712 3.9712 7.6772 7.6772 8.4405 8.4405 8.9808 8.9808 9.2865 9.2865 9.7197 9.7197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1397 ( 6046 PWs) bands (ev): -49.7527 -49.7527 -26.4768 -26.4768 -25.8514 -25.8514 -25.7907 -25.7907 -8.6117 -8.6117 -8.4955 -8.4955 1.2543 1.2543 1.7962 1.7962 2.7549 2.7549 3.2490 3.2490 3.3692 3.3692 3.6660 3.6660 7.5268 7.5268 8.7972 8.7972 9.0679 9.0679 9.5030 9.5030 9.9639 9.9639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1222 ev ! total energy = -175.25439810 Ry Harris-Foulkes estimate = -175.25439810 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -89.82799660 Ry hartree contribution = 52.79317224 Ry xc contribution = -31.78812018 Ry ewald contribution = -106.43130985 Ry smearing contrib. (-TS) = -0.00014370 Ry convergence has been achieved in 8 iterations Writing output data file TiBr2.save init_run : 0.70s CPU 0.78s WALL ( 1 calls) electrons : 20.76s CPU 23.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.60s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.42s CPU 20.17s WALL ( 9 calls) sum_band : 2.18s CPU 2.23s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.12s CPU 0.11s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 665 calls) cegterg : 17.64s CPU 17.91s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.05s WALL ( 315 calls) addusdens : 0.03s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 11.58s CPU 11.82s WALL ( 1416 calls) s_psi : 0.19s CPU 0.21s WALL ( 1416 calls) g_psi : 0.02s CPU 0.04s WALL ( 1066 calls) cdiaghg : 4.34s CPU 4.33s WALL ( 1346 calls) cegterg:over : 0.48s CPU 0.58s WALL ( 1066 calls) cegterg:upda : 0.55s CPU 0.53s WALL ( 1066 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 350 calls) cdiaghg:chol : 0.21s CPU 0.25s WALL ( 1346 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 1346 calls) cdiaghg:para : 0.27s CPU 0.28s WALL ( 2692 calls) Called by h_psi: h_psi:vloc : 10.66s CPU 10.88s WALL ( 1416 calls) h_psi:vnl : 0.88s CPU 0.90s WALL ( 1416 calls) add_vuspsi : 0.36s CPU 0.40s WALL ( 1416 calls) General routines calbec : 0.64s CPU 0.62s WALL ( 1731 calls) fft : 0.03s CPU 0.03s WALL ( 173 calls) fftw : 11.88s CPU 12.12s WALL ( 145544 calls) Parallel routines fft_scatter : 4.55s CPU 4.64s WALL ( 145717 calls) PWSCF : 23.12s CPU 30.91s WALL This run was terminated on: 15:49:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=