Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4: 4 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 35 29 8 855 633 101 Max 36 30 9 863 648 106 Sum 1285 1069 313 30923 23049 3719 bravais-lattice index = 14 lattice parameter (alat) = 8.8112 a.u. unit-cell volume = 483.7081 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.811154 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 168, 28) NL pseudopotentials 0.06 Mb ( 84, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 856) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 168, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99799, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 1.5 total cpu time spent up to now is 6.5 secs total energy = -146.39567965 Ry Harris-Foulkes estimate = -146.44110387 Ry estimated scf accuracy < 0.06234218 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.5 secs total energy = -146.41302687 Ry Harris-Foulkes estimate = -146.43065669 Ry estimated scf accuracy < 0.03182435 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -146.42037025 Ry Harris-Foulkes estimate = -146.42035978 Ry estimated scf accuracy < 0.00031887 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.1 total cpu time spent up to now is 13.0 secs total energy = -146.42045618 Ry Harris-Foulkes estimate = -146.42045527 Ry estimated scf accuracy < 0.00000436 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.1 secs total energy = -146.42045738 Ry Harris-Foulkes estimate = -146.42045716 Ry estimated scf accuracy < 0.00000051 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -146.42045753 Ry Harris-Foulkes estimate = -146.42045753 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -9.7802 -9.7802 -7.0726 -7.0726 -7.0726 -7.0726 -4.8980 -4.8980 -4.8933 -4.8933 -4.8933 -4.8933 0.0301 0.0301 2.0748 2.0748 2.6140 2.6140 2.6140 2.6140 9.0237 9.0237 11.0998 11.0998 11.0998 11.0998 12.3040 12.4110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2854 PWs) bands (ev): -9.7486 -9.7486 -7.0737 -7.0737 -7.0710 -7.0710 -4.9013 -4.9013 -4.8938 -4.8938 -4.8918 -4.8918 -0.2531 -0.2531 2.1976 2.1976 2.6403 2.6403 2.8915 2.8915 8.3959 8.3959 9.8676 9.8676 10.3754 10.3754 12.1694 12.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2884 PWs) bands (ev): -9.6757 -9.6757 -7.0766 -7.0766 -7.0678 -7.0678 -4.9190 -4.9190 -4.8888 -4.8888 -4.8859 -4.8859 -0.7327 -0.7327 2.3429 2.3429 2.7043 2.7043 3.5506 3.5506 7.1924 7.1924 8.6288 8.6288 9.3889 9.3889 12.3005 12.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2884 PWs) bands (ev): -9.6152 -9.6152 -7.0789 -7.0789 -7.0655 -7.0655 -4.9333 -4.9333 -4.8862 -4.8862 -4.8801 -4.8801 -1.0391 -1.0391 2.4381 2.4381 2.7612 2.7612 4.1721 4.1721 6.2314 6.2314 7.9837 7.9837 8.8098 8.8098 13.0163 13.0163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2854 PWs) bands (ev): -9.7486 -9.7486 -7.0737 -7.0737 -7.0710 -7.0710 -4.9013 -4.9013 -4.8938 -4.8938 -4.8918 -4.8918 -0.2531 -0.2531 2.1976 2.1976 2.6403 2.6403 2.8915 2.8915 8.3959 8.3959 9.8676 9.8676 10.3754 10.3754 12.1694 12.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2870 PWs) bands (ev): -9.7408 -9.7408 -7.0713 -7.0713 -7.0709 -7.0709 -4.8995 -4.8995 -4.8963 -4.8963 -4.8874 -4.8874 -0.2620 -0.2620 2.0975 2.0975 2.5139 2.5139 3.0898 3.0898 8.1283 8.1283 9.8546 9.8546 10.6381 10.6381 11.4774 11.4774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2887 PWs) bands (ev): -9.6880 -9.6880 -7.0716 -7.0716 -7.0641 -7.0641 -4.9054 -4.9054 -4.8928 -4.8928 -4.8788 -4.8788 -0.5490 -0.5490 2.1183 2.1183 2.4935 2.4935 3.3960 3.3960 7.4035 7.4035 9.1160 9.1160 9.9320 9.9320 11.5896 11.5896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2896 PWs) bands (ev): -9.6288 -9.6288 -7.0726 -7.0726 -7.0575 -7.0575 -4.9159 -4.9159 -4.8839 -4.8839 -4.8734 -4.8734 -0.8425 -0.8425 2.1994 2.1994 2.5036 2.5036 3.6400 3.6400 6.8807 6.8807 8.4423 8.4423 9.2360 9.2360 12.2879 12.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2885 PWs) bands (ev): -9.6085 -9.6085 -7.0738 -7.0738 -7.0560 -7.0560 -4.9221 -4.9221 -4.8791 -4.8791 -4.8737 -4.8737 -0.9393 -0.9393 2.1388 2.1388 2.5693 2.5693 3.8870 3.8870 6.5617 6.5617 8.2357 8.2357 9.0224 9.0224 13.2807 13.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2886 PWs) bands (ev): -9.6434 -9.6434 -7.0746 -7.0746 -7.0608 -7.0608 -4.9190 -4.9190 -4.8869 -4.8869 -4.8750 -4.8750 -0.7984 -0.7984 2.0495 2.0495 2.6644 2.6644 3.8320 3.8320 6.7820 6.7820 8.4188 8.4188 9.3256 9.3256 12.8854 12.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2864 PWs) bands (ev): -9.7059 -9.7059 -7.0742 -7.0742 -7.0676 -7.0676 -4.9090 -4.9090 -4.8937 -4.8937 -4.8834 -4.8834 -0.5081 -0.5081 2.1194 2.1194 2.6537 2.6537 3.3539 3.3539 7.6207 7.6207 9.0654 9.0654 9.8773 9.8773 12.5913 12.5913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2884 PWs) bands (ev): -9.6757 -9.6757 -7.0766 -7.0766 -7.0678 -7.0678 -4.9190 -4.9190 -4.8888 -4.8888 -4.8859 -4.8859 -0.7327 -0.7327 2.3429 2.3429 2.7043 2.7043 3.5506 3.5506 7.1924 7.1924 8.6288 8.6288 9.3889 9.3889 12.3005 12.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2887 PWs) bands (ev): -9.6880 -9.6880 -7.0716 -7.0716 -7.0641 -7.0641 -4.9054 -4.9054 -4.8928 -4.8928 -4.8788 -4.8788 -0.5490 -0.5490 2.1183 2.1183 2.4935 2.4935 3.3960 3.3960 7.4035 7.4035 9.1160 9.1160 9.9320 9.9320 11.5896 11.5896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2878 PWs) bands (ev): -9.6716 -9.6716 -7.0683 -7.0683 -7.0469 -7.0469 -4.8970 -4.8970 -4.8766 -4.8766 -4.8683 -4.8683 -0.4053 -0.4053 1.8912 1.8912 2.2788 2.2788 2.9236 2.9236 7.7154 7.7154 9.5539 9.5539 10.5065 10.5065 10.5578 10.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2889 PWs) bands (ev): -9.6388 -9.6388 -7.0678 -7.0678 -7.0299 -7.0299 -4.8988 -4.8988 -4.8655 -4.8655 -4.8493 -4.8493 -0.4197 -0.4197 1.7923 1.7923 2.1164 2.1164 2.6469 2.6469 8.0280 8.0280 9.2002 9.2002 9.9597 9.9597 11.1034 11.1034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2900 PWs) bands (ev): -9.6140 -9.6140 -7.0692 -7.0692 -7.0278 -7.0278 -4.9041 -4.9041 -4.8684 -4.8684 -4.8427 -4.8427 -0.5389 -0.5389 1.5019 1.5019 2.2192 2.2192 3.0721 3.0721 7.6437 7.6437 8.9312 8.9312 9.4965 9.4965 12.0767 12.0767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2906 PWs) bands (ev): -9.6158 -9.6158 -7.0718 -7.0718 -7.0425 -7.0425 -4.9123 -4.9123 -4.8772 -4.8772 -4.8569 -4.8569 -0.7037 -0.7037 1.5902 1.5902 2.4861 2.4861 3.6364 3.6364 6.9776 6.9776 8.5693 8.5693 9.3471 9.3471 13.6195 13.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2886 PWs) bands (ev): -9.6434 -9.6434 -7.0746 -7.0746 -7.0608 -7.0608 -4.9190 -4.9190 -4.8869 -4.8869 -4.8750 -4.8750 -0.7984 -0.7984 2.0495 2.0495 2.6644 2.6644 3.8320 3.8320 6.7820 6.7820 8.4188 8.4188 9.3256 9.3256 12.8854 12.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2884 PWs) bands (ev): -9.6152 -9.6152 -7.0789 -7.0789 -7.0655 -7.0655 -4.9333 -4.9333 -4.8862 -4.8862 -4.8801 -4.8801 -1.0391 -1.0391 2.4381 2.4381 2.7612 2.7612 4.1721 4.1721 6.2314 6.2314 7.9837 7.9837 8.8098 8.8098 13.0163 13.0163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2896 PWs) bands (ev): -9.6288 -9.6288 -7.0726 -7.0726 -7.0575 -7.0575 -4.9159 -4.9159 -4.8839 -4.8839 -4.8734 -4.8734 -0.8425 -0.8425 2.1994 2.1994 2.5036 2.5036 3.6400 3.6400 6.8807 6.8807 8.4423 8.4423 9.2360 9.2360 12.2879 12.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2889 PWs) bands (ev): -9.6388 -9.6388 -7.0678 -7.0678 -7.0299 -7.0299 -4.8988 -4.8988 -4.8655 -4.8655 -4.8493 -4.8493 -0.4197 -0.4197 1.7923 1.7923 2.1164 2.1164 2.6469 2.6469 8.0280 8.0280 9.2002 9.2002 9.9597 9.9597 11.1034 11.1034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2890 PWs) bands (ev): -9.6379 -9.6379 -7.0659 -7.0659 -7.0054 -7.0054 -4.8978 -4.8978 -4.8513 -4.8513 -4.8148 -4.8148 0.0452 0.0452 1.4177 1.4177 1.7290 1.7290 2.0835 2.0835 8.8324 8.8324 9.8523 9.8523 10.0803 10.0803 10.7213 10.7213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2894 PWs) bands (ev): -9.6270 -9.6270 -7.0664 -7.0664 -7.0044 -7.0044 -4.8987 -4.8987 -4.8544 -4.8544 -4.8113 -4.8113 0.0261 0.0261 1.0624 1.0624 1.8915 1.8915 2.3340 2.3340 8.6680 8.6680 9.5292 9.5292 10.0604 10.0604 10.9686 10.9686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2900 PWs) bands (ev): -9.6140 -9.6140 -7.0692 -7.0692 -7.0278 -7.0278 -4.9041 -4.9041 -4.8684 -4.8684 -4.8427 -4.8427 -0.5389 -0.5389 1.5019 1.5019 2.2192 2.2192 3.0721 3.0721 7.6437 7.6437 8.9312 8.9312 9.4965 9.4965 12.0767 12.0767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2885 PWs) bands (ev): -9.6085 -9.6085 -7.0738 -7.0738 -7.0560 -7.0560 -4.9221 -4.9221 -4.8791 -4.8791 -4.8737 -4.8737 -0.9393 -0.9393 2.1388 2.1388 2.5693 2.5693 3.8870 3.8870 6.5617 6.5617 8.2357 8.2357 9.0224 9.0224 13.2807 13.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2887 PWs) bands (ev): -9.6880 -9.6880 -7.0716 -7.0716 -7.0641 -7.0641 -4.9054 -4.9054 -4.8928 -4.8928 -4.8788 -4.8788 -0.5490 -0.5490 2.1183 2.1183 2.4935 2.4935 3.3960 3.3960 7.4035 7.4035 9.1160 9.1160 9.9320 9.9320 11.5896 11.5896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2864 PWs) bands (ev): -9.7059 -9.7059 -7.0742 -7.0742 -7.0676 -7.0676 -4.9090 -4.9090 -4.8937 -4.8937 -4.8834 -4.8834 -0.5081 -0.5081 2.1194 2.1194 2.6537 2.6537 3.3539 3.3539 7.6207 7.6207 9.0654 9.0654 9.8773 9.8773 12.5913 12.5913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2889 PWs) bands (ev): -9.6478 -9.6478 -7.0706 -7.0706 -7.0505 -7.0505 -4.9045 -4.9045 -4.8854 -4.8854 -4.8654 -4.8654 -0.6243 -0.6243 1.8847 1.8847 2.4212 2.4212 3.3774 3.3774 7.2944 7.2944 8.8365 8.8365 9.6073 9.6073 11.9448 11.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2904 PWs) bands (ev): -9.6152 -9.6152 -7.0705 -7.0705 -7.0384 -7.0384 -4.9069 -4.9069 -4.8776 -4.8776 -4.8523 -4.8523 -0.6728 -0.6728 1.7633 1.7633 2.1698 2.1698 3.4855 3.4855 7.2119 7.2119 8.7173 8.7173 9.3677 9.3677 12.7470 12.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2896 PWs) bands (ev): -9.6288 -9.6288 -7.0726 -7.0726 -7.0575 -7.0575 -4.9159 -4.9159 -4.8839 -4.8839 -4.8734 -4.8734 -0.8425 -0.8425 2.1994 2.1994 2.5036 2.5036 3.6400 3.6400 6.8807 6.8807 8.4423 8.4423 9.2360 9.2360 12.2879 12.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2886 PWs) bands (ev): -9.6434 -9.6434 -7.0746 -7.0746 -7.0608 -7.0608 -4.9190 -4.9190 -4.8869 -4.8869 -4.8750 -4.8750 -0.7984 -0.7984 2.0495 2.0495 2.6644 2.6644 3.8320 3.8320 6.7820 6.7820 8.4188 8.4188 9.3256 9.3256 12.8854 12.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2889 PWs) bands (ev): -9.6478 -9.6478 -7.0706 -7.0706 -7.0505 -7.0505 -4.9045 -4.9045 -4.8854 -4.8854 -4.8654 -4.8654 -0.6243 -0.6243 1.8847 1.8847 2.4212 2.4212 3.3774 3.3774 7.2944 7.2944 8.8365 8.8365 9.6073 9.6073 11.9448 11.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2889 PWs) bands (ev): -9.6388 -9.6388 -7.0678 -7.0678 -7.0299 -7.0299 -4.8988 -4.8988 -4.8655 -4.8655 -4.8493 -4.8493 -0.4197 -0.4197 1.7923 1.7923 2.1164 2.1164 2.6469 2.6469 8.0280 8.0280 9.2002 9.2002 9.9597 9.9597 11.1034 11.1034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2887 PWs) bands (ev): -9.6234 -9.6234 -7.0675 -7.0675 -7.0150 -7.0150 -4.8986 -4.8986 -4.8644 -4.8644 -4.8242 -4.8242 -0.2481 -0.2481 1.4185 1.4185 1.7212 1.7212 2.8380 2.8380 8.2102 8.2102 9.2958 9.2958 9.6426 9.6426 11.6865 11.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2896 PWs) bands (ev): -9.6130 -9.6130 -7.0688 -7.0688 -7.0187 -7.0187 -4.9001 -4.9001 -4.8722 -4.8722 -4.8256 -4.8256 -0.3553 -0.3553 1.3359 1.3359 1.7494 1.7494 3.2879 3.2879 7.6965 7.6965 9.1393 9.1393 9.4945 9.4945 12.6095 12.6095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2904 PWs) bands (ev): -9.6152 -9.6152 -7.0705 -7.0705 -7.0384 -7.0384 -4.9069 -4.9069 -4.8776 -4.8776 -4.8523 -4.8523 -0.6728 -0.6728 1.7633 1.7633 2.1698 2.1698 3.4855 3.4855 7.2119 7.2119 8.7173 8.7173 9.3677 9.3677 12.7470 12.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2885 PWs) bands (ev): -9.6085 -9.6085 -7.0738 -7.0738 -7.0560 -7.0560 -4.9221 -4.9221 -4.8791 -4.8791 -4.8737 -4.8737 -0.9393 -0.9393 2.1388 2.1388 2.5693 2.5693 3.8870 3.8870 6.5617 6.5617 8.2357 8.2357 9.0224 9.0224 13.2807 13.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2904 PWs) bands (ev): -9.6152 -9.6152 -7.0705 -7.0705 -7.0384 -7.0384 -4.9069 -4.9069 -4.8776 -4.8776 -4.8523 -4.8523 -0.6728 -0.6728 1.7633 1.7633 2.1698 2.1698 3.4855 3.4855 7.2119 7.2119 8.7173 8.7173 9.3677 9.3677 12.7470 12.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2887 PWs) bands (ev): -9.6234 -9.6234 -7.0675 -7.0675 -7.0150 -7.0150 -4.8986 -4.8986 -4.8644 -4.8644 -4.8242 -4.8242 -0.2481 -0.2481 1.4185 1.4185 1.7212 1.7212 2.8380 2.8380 8.2102 8.2102 9.2958 9.2958 9.6426 9.6426 11.6865 11.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2894 PWs) bands (ev): -9.6270 -9.6270 -7.0664 -7.0664 -7.0044 -7.0044 -4.8987 -4.8987 -4.8544 -4.8544 -4.8113 -4.8113 0.0261 0.0261 1.0624 1.0624 1.8915 1.8915 2.3340 2.3340 8.6680 8.6680 9.5292 9.5292 10.0604 10.0604 10.9686 10.9686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2900 PWs) bands (ev): -9.6140 -9.6140 -7.0692 -7.0692 -7.0278 -7.0278 -4.9041 -4.9041 -4.8684 -4.8684 -4.8427 -4.8427 -0.5389 -0.5389 1.5019 1.5019 2.2192 2.2192 3.0721 3.0721 7.6437 7.6437 8.9312 8.9312 9.4965 9.4965 12.0767 12.0767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2904 PWs) bands (ev): -9.6152 -9.6152 -7.0705 -7.0705 -7.0384 -7.0384 -4.9069 -4.9069 -4.8776 -4.8776 -4.8523 -4.8523 -0.6728 -0.6728 1.7633 1.7633 2.1698 2.1698 3.4855 3.4855 7.2119 7.2119 8.7173 8.7173 9.3677 9.3677 12.7470 12.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2906 PWs) bands (ev): -9.6158 -9.6158 -7.0718 -7.0718 -7.0425 -7.0425 -4.9123 -4.9123 -4.8772 -4.8772 -4.8569 -4.8569 -0.7037 -0.7037 1.5902 1.5902 2.4861 2.4861 3.6364 3.6364 6.9776 6.9776 8.5693 8.5693 9.3471 9.3471 13.6195 13.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2896 PWs) bands (ev): -9.6130 -9.6130 -7.0688 -7.0688 -7.0187 -7.0187 -4.9001 -4.9001 -4.8722 -4.8722 -4.8256 -4.8256 -0.3553 -0.3553 1.3359 1.3359 1.7494 1.7494 3.2879 3.2879 7.6965 7.6965 9.1393 9.1393 9.4945 9.4945 12.6095 12.6095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8514 ev ! total energy = -146.42045755 Ry Harris-Foulkes estimate = -146.42045755 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -42.04904348 Ry hartree contribution = 32.59928855 Ry xc contribution = -40.84315013 Ry ewald contribution = -96.12755250 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file TlBr.save init_run : 0.68s CPU 1.00s WALL ( 1 calls) electrons : 14.71s CPU 17.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.68s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.35s CPU 14.26s WALL ( 8 calls) sum_band : 2.17s CPU 2.22s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.15s CPU 0.17s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 748 calls) cegterg : 11.99s CPU 12.16s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.38s WALL ( 352 calls) addusdens : 0.09s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 8.76s CPU 8.85s WALL ( 1292 calls) s_psi : 0.19s CPU 0.17s WALL ( 1292 calls) g_psi : 0.01s CPU 0.02s WALL ( 896 calls) cdiaghg : 2.70s CPU 2.87s WALL ( 1204 calls) cegterg:over : 0.27s CPU 0.25s WALL ( 896 calls) cegterg:upda : 0.22s CPU 0.18s WALL ( 896 calls) cegterg:last : 0.09s CPU 0.09s WALL ( 352 calls) cdiaghg:chol : 0.12s CPU 0.16s WALL ( 1204 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1204 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 8.38s CPU 8.43s WALL ( 1292 calls) h_psi:vnl : 0.37s CPU 0.41s WALL ( 1292 calls) add_vuspsi : 0.21s CPU 0.22s WALL ( 1292 calls) General routines calbec : 0.20s CPU 0.25s WALL ( 1644 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 9.34s CPU 9.42s WALL ( 124204 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.34s CPU 3.41s WALL ( 124510 calls) PWSCF : 17.60s CPU 24.93s WALL This run was terminated on: 16: 4:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=