Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:44 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 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 30 25 7 667 493 79 Max 31 26 8 670 512 84 Sum 1099 913 265 24045 18053 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4450 a.u. unit-cell volume = 425.8805 (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 = 46.0000 Ry charge density cutoff = 224.0000 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)= 8.445025 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 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: 24045 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18053 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 130, 28) NL pseudopotentials 0.07 Mb ( 65, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 668) G-vector shells 0.00 Mb ( 219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 130, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99801, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 6.8 secs total energy = -151.17680042 Ry Harris-Foulkes estimate = -151.24831515 Ry estimated scf accuracy < 0.09559854 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.8 secs total energy = -151.20244195 Ry Harris-Foulkes estimate = -151.23515869 Ry estimated scf accuracy < 0.06207348 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -151.21635351 Ry Harris-Foulkes estimate = -151.21640524 Ry estimated scf accuracy < 0.00055904 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 4.8 total cpu time spent up to now is 13.3 secs total energy = -151.21650478 Ry Harris-Foulkes estimate = -151.21650960 Ry estimated scf accuracy < 0.00001363 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.1 secs total energy = -151.21650810 Ry Harris-Foulkes estimate = -151.21650748 Ry estimated scf accuracy < 0.00000053 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -151.21650827 Ry Harris-Foulkes estimate = -151.21650829 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -9.6719 -9.6719 -6.6126 -6.6126 -6.6126 -6.6126 -4.4468 -4.4468 -4.4321 -4.4321 -4.4321 -4.4321 0.4265 0.4265 2.2692 2.2692 2.4472 2.4472 2.4472 2.4472 9.9769 9.9769 12.2037 12.2037 12.2037 12.2037 13.2956 13.2956 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 ( 2220 PWs) bands (ev): -9.6359 -9.6359 -6.6143 -6.6143 -6.6103 -6.6103 -4.4452 -4.4452 -4.4393 -4.4393 -4.4301 -4.4301 0.0886 0.0886 2.3589 2.3589 2.4785 2.4785 2.8431 2.8431 9.2614 9.2614 10.8211 10.8211 11.3886 11.3886 13.1970 13.1970 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 ( 2235 PWs) bands (ev): -9.5526 -9.5526 -6.6183 -6.6183 -6.6055 -6.6055 -4.4684 -4.4684 -4.4299 -4.4299 -4.4254 -4.4254 -0.4343 -0.4343 2.4692 2.4692 2.5529 2.5529 3.6656 3.6656 7.8672 7.8672 9.4862 9.4862 10.3263 10.3263 13.2646 13.2646 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 ( 2232 PWs) bands (ev): -9.4834 -9.4834 -6.6216 -6.6216 -6.6021 -6.6021 -4.4883 -4.4883 -4.4224 -4.4224 -4.4213 -4.4213 -0.7516 -0.7516 2.5588 2.5588 2.6173 2.6173 4.4086 4.4086 6.7391 6.7391 8.8066 8.8066 9.7098 9.7098 13.8606 13.8606 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 ( 2220 PWs) bands (ev): -9.6359 -9.6359 -6.6143 -6.6143 -6.6103 -6.6103 -4.4452 -4.4452 -4.4393 -4.4393 -4.4301 -4.4301 0.0886 0.0886 2.3589 2.3589 2.4785 2.4785 2.8431 2.8431 9.2614 9.2614 10.8211 10.8211 11.3886 11.3886 13.1970 13.1971 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 ( 2221 PWs) bands (ev): -9.6271 -9.6271 -6.6108 -6.6108 -6.6104 -6.6104 -4.4427 -4.4427 -4.4411 -4.4411 -4.4257 -4.4257 0.0827 0.0827 2.2335 2.2335 2.3666 2.3666 3.0702 3.0702 8.9897 8.9897 10.7829 10.7829 11.5368 11.5368 12.4093 12.4093 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 ( 2235 PWs) bands (ev): -9.5673 -9.5673 -6.6113 -6.6113 -6.6013 -6.6013 -4.4506 -4.4506 -4.4363 -4.4363 -4.4147 -4.4147 -0.2321 -0.2321 2.2423 2.2423 2.3703 2.3703 3.5062 3.5062 8.0894 8.0894 9.9153 9.9153 10.7471 10.7471 12.5894 12.5894 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 ( 2243 PWs) bands (ev): -9.5000 -9.5000 -6.6128 -6.6128 -6.5925 -6.5925 -4.4652 -4.4652 -4.4244 -4.4244 -4.4074 -4.4074 -0.5409 -0.5409 2.3251 2.3251 2.3991 2.3991 3.8961 3.8961 7.3603 7.3603 9.1597 9.1597 10.0292 10.0292 13.3149 13.3149 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 ( 2247 PWs) bands (ev): -9.4768 -9.4768 -6.6146 -6.6146 -6.5905 -6.5905 -4.4735 -4.4735 -4.4186 -4.4186 -4.4075 -4.4075 -0.6391 -0.6391 2.2163 2.2163 2.5248 2.5248 4.1727 4.1727 7.0080 7.0080 8.9489 8.9489 9.7705 9.7705 14.2803 14.2803 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 ( 2250 PWs) bands (ev): -9.5163 -9.5163 -6.6155 -6.6155 -6.5966 -6.5966 -4.4687 -4.4687 -4.4289 -4.4289 -4.4096 -4.4096 -0.4941 -0.4941 2.1138 2.1138 2.6114 2.6114 4.0070 4.0070 7.3858 7.3858 9.2195 9.2195 10.0343 10.0343 14.0155 14.0155 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 ( 2235 PWs) bands (ev): -9.5873 -9.5873 -6.6150 -6.6150 -6.6056 -6.6056 -4.4543 -4.4543 -4.4388 -4.4388 -4.4206 -4.4206 -0.1904 -0.1904 2.1930 2.1930 2.5674 2.5674 3.4045 3.4045 8.3986 8.3986 9.9667 9.9667 10.6756 10.6756 13.7349 13.7349 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 ( 2235 PWs) bands (ev): -9.5526 -9.5526 -6.6183 -6.6183 -6.6055 -6.6055 -4.4684 -4.4684 -4.4299 -4.4299 -4.4254 -4.4254 -0.4343 -0.4343 2.4692 2.4692 2.5529 2.5529 3.6656 3.6656 7.8672 7.8672 9.4862 9.4862 10.3263 10.3263 13.2646 13.2646 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 ( 2235 PWs) bands (ev): -9.5673 -9.5673 -6.6113 -6.6113 -6.6013 -6.6013 -4.4506 -4.4506 -4.4363 -4.4363 -4.4147 -4.4147 -0.2321 -0.2321 2.2423 2.2423 2.3703 2.3703 3.5062 3.5062 8.0894 8.0894 9.9153 9.9153 10.7471 10.7471 12.5894 12.5894 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 ( 2253 PWs) bands (ev): -9.5498 -9.5498 -6.6066 -6.6066 -6.5799 -6.5799 -4.4420 -4.4420 -4.4132 -4.4132 -4.4002 -4.4002 -0.0677 -0.0677 2.0206 2.0206 2.1678 2.1678 3.1412 3.1412 8.1893 8.1893 10.2935 10.2935 11.2142 11.2142 11.4356 11.4356 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 ( 2243 PWs) bands (ev): -9.5134 -9.5134 -6.6058 -6.6058 -6.5581 -6.5581 -4.4436 -4.4436 -4.3979 -4.3979 -4.3765 -4.3765 -0.0778 -0.0778 1.9098 1.9098 2.0932 2.0932 2.8863 2.8863 8.3566 8.3566 9.7995 9.7995 10.6293 10.6293 12.0502 12.0502 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 ( 2258 PWs) bands (ev): -9.4851 -9.4851 -6.6076 -6.6076 -6.5554 -6.5554 -4.4496 -4.4496 -4.4030 -4.4030 -4.3681 -4.3681 -0.1905 -0.1905 1.5858 1.5858 2.2427 2.2427 3.3252 3.3252 8.0618 8.0618 9.3745 9.3745 10.1104 10.1104 13.0992 13.0992 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 ( 2251 PWs) bands (ev): -9.4862 -9.4862 -6.6113 -6.6113 -6.5737 -6.5737 -4.4596 -4.4596 -4.4167 -4.4167 -4.3855 -4.3855 -0.3724 -0.3724 1.6573 1.6573 2.4826 2.4826 3.8940 3.8940 7.4672 7.4672 9.2163 9.2163 9.8715 9.8715 14.6505 14.6505 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 ( 2250 PWs) bands (ev): -9.5163 -9.5163 -6.6155 -6.6155 -6.5966 -6.5966 -4.4687 -4.4687 -4.4289 -4.4289 -4.4096 -4.4096 -0.4941 -0.4941 2.1138 2.1138 2.6114 2.6114 4.0070 4.0070 7.3858 7.3858 9.2195 9.2195 10.0343 10.0343 14.0155 14.0155 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 ( 2232 PWs) bands (ev): -9.4834 -9.4834 -6.6216 -6.6216 -6.6021 -6.6021 -4.4883 -4.4883 -4.4224 -4.4224 -4.4213 -4.4213 -0.7516 -0.7516 2.5588 2.5588 2.6173 2.6173 4.4086 4.4086 6.7391 6.7391 8.8066 8.8066 9.7098 9.7098 13.8606 13.8606 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 ( 2243 PWs) bands (ev): -9.5000 -9.5000 -6.6128 -6.6128 -6.5925 -6.5925 -4.4652 -4.4652 -4.4244 -4.4244 -4.4074 -4.4074 -0.5409 -0.5409 2.3251 2.3251 2.3991 2.3991 3.8961 3.8961 7.3603 7.3603 9.1597 9.1597 10.0292 10.0292 13.3149 13.3149 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 ( 2243 PWs) bands (ev): -9.5134 -9.5134 -6.6058 -6.6058 -6.5581 -6.5581 -4.4436 -4.4436 -4.3979 -4.3979 -4.3765 -4.3765 -0.0778 -0.0778 1.9098 1.9098 2.0932 2.0932 2.8863 2.8863 8.3566 8.3566 9.7995 9.7995 10.6293 10.6293 12.0502 12.0502 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 ( 2245 PWs) bands (ev): -9.5140 -9.5140 -6.6032 -6.6032 -6.5272 -6.5272 -4.4429 -4.4429 -4.3757 -4.3757 -4.3334 -4.3334 0.4479 0.4479 1.6957 1.6957 1.8434 1.8434 1.9939 1.9939 9.0030 9.0030 10.4258 10.4258 10.9341 10.9341 11.3074 11.3074 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 ( 2253 PWs) bands (ev): -9.5017 -9.5017 -6.6039 -6.6039 -6.5258 -6.5258 -4.4436 -4.4436 -4.3808 -4.3808 -4.3285 -4.3285 0.4927 0.4927 1.1347 1.1347 1.9745 1.9745 2.4302 2.4302 8.9802 8.9802 9.8933 9.8933 10.6753 10.6753 11.8770 11.8770 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 ( 2258 PWs) bands (ev): -9.4851 -9.4851 -6.6076 -6.6076 -6.5554 -6.5554 -4.4496 -4.4496 -4.4030 -4.4030 -4.3681 -4.3681 -0.1905 -0.1905 1.5858 1.5858 2.2427 2.2427 3.3252 3.3252 8.0618 8.0618 9.3745 9.3745 10.1104 10.1104 13.0992 13.0992 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 ( 2247 PWs) bands (ev): -9.4768 -9.4768 -6.6146 -6.6146 -6.5905 -6.5905 -4.4735 -4.4735 -4.4186 -4.4186 -4.4075 -4.4075 -0.6391 -0.6391 2.2163 2.2163 2.5248 2.5248 4.1727 4.1727 7.0080 7.0080 8.9489 8.9489 9.7705 9.7705 14.2803 14.2803 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 ( 2235 PWs) bands (ev): -9.5673 -9.5673 -6.6113 -6.6113 -6.6013 -6.6013 -4.4506 -4.4506 -4.4363 -4.4363 -4.4147 -4.4147 -0.2321 -0.2321 2.2423 2.2423 2.3703 2.3703 3.5062 3.5062 8.0894 8.0894 9.9153 9.9153 10.7471 10.7471 12.5894 12.5894 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 ( 2235 PWs) bands (ev): -9.5873 -9.5873 -6.6150 -6.6150 -6.6056 -6.6056 -4.4543 -4.4543 -4.4388 -4.4388 -4.4206 -4.4206 -0.1904 -0.1904 2.1930 2.1930 2.5674 2.5674 3.4045 3.4045 8.3986 8.3986 9.9667 9.9667 10.6756 10.6756 13.7349 13.7349 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 ( 2239 PWs) bands (ev): -9.5222 -9.5222 -6.6098 -6.6098 -6.5842 -6.5842 -4.4493 -4.4493 -4.4275 -4.4275 -4.3964 -4.3964 -0.3029 -0.3029 1.9562 1.9562 2.3902 2.3902 3.5945 3.5945 7.8050 7.8050 9.5592 9.5592 10.2590 10.2590 12.9674 12.9674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2245 PWs) bands (ev): -9.4858 -9.4858 -6.6095 -6.6095 -6.5686 -6.5686 -4.4522 -4.4522 -4.4175 -4.4175 -4.3795 -4.3795 -0.3431 -0.3431 1.8392 1.8392 2.2054 2.2054 3.7147 3.7147 7.6859 7.6859 9.2695 9.2695 9.9511 9.9511 13.8358 13.8358 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 ( 2243 PWs) bands (ev): -9.5000 -9.5000 -6.6128 -6.6128 -6.5925 -6.5925 -4.4652 -4.4652 -4.4244 -4.4244 -4.4074 -4.4074 -0.5409 -0.5409 2.3251 2.3251 2.3991 2.3991 3.8961 3.8961 7.3603 7.3603 9.1597 9.1597 10.0292 10.0292 13.3149 13.3149 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 ( 2250 PWs) bands (ev): -9.5163 -9.5163 -6.6155 -6.6155 -6.5966 -6.5966 -4.4687 -4.4687 -4.4289 -4.4289 -4.4096 -4.4096 -0.4941 -0.4941 2.1138 2.1138 2.6114 2.6114 4.0070 4.0070 7.3858 7.3858 9.2195 9.2195 10.0343 10.0343 14.0155 14.0155 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 ( 2239 PWs) bands (ev): -9.5222 -9.5222 -6.6098 -6.6098 -6.5842 -6.5842 -4.4493 -4.4493 -4.4275 -4.4275 -4.3964 -4.3964 -0.3029 -0.3029 1.9562 1.9562 2.3902 2.3902 3.5945 3.5945 7.8050 7.8050 9.5592 9.5592 10.2590 10.2590 12.9674 12.9674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2243 PWs) bands (ev): -9.5134 -9.5134 -6.6058 -6.6058 -6.5581 -6.5581 -4.4436 -4.4436 -4.3979 -4.3979 -4.3765 -4.3765 -0.0778 -0.0778 1.9098 1.9098 2.0932 2.0932 2.8863 2.8863 8.3566 8.3566 9.7995 9.7995 10.6293 10.6293 12.0502 12.0502 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 ( 2247 PWs) bands (ev): -9.4969 -9.4969 -6.6054 -6.6054 -6.5392 -6.5392 -4.4426 -4.4426 -4.3966 -4.3966 -4.3442 -4.3442 0.1415 0.1415 1.5409 1.5409 1.7622 1.7622 2.9932 2.9932 8.6179 8.6179 9.7300 9.7300 10.1667 10.1667 12.6592 12.6592 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 ( 2238 PWs) bands (ev): -9.4846 -9.4846 -6.6070 -6.6070 -6.5439 -6.5439 -4.4426 -4.4426 -4.4097 -4.4097 -4.3454 -4.3454 0.0384 0.0384 1.4096 1.4096 1.8165 1.8165 3.4567 3.4567 8.2479 8.2479 9.4842 9.4842 9.9382 9.9382 13.6800 13.6800 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 ( 2245 PWs) bands (ev): -9.4858 -9.4858 -6.6095 -6.6095 -6.5686 -6.5686 -4.4522 -4.4522 -4.4175 -4.4175 -4.3795 -4.3795 -0.3431 -0.3431 1.8392 1.8392 2.2054 2.2054 3.7147 3.7147 7.6859 7.6859 9.2695 9.2695 9.9511 9.9511 13.8358 13.8358 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 ( 2247 PWs) bands (ev): -9.4768 -9.4768 -6.6146 -6.6146 -6.5905 -6.5905 -4.4735 -4.4735 -4.4186 -4.4186 -4.4075 -4.4075 -0.6391 -0.6391 2.2163 2.2163 2.5248 2.5248 4.1727 4.1727 7.0080 7.0080 8.9489 8.9489 9.7705 9.7705 14.2803 14.2803 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 ( 2245 PWs) bands (ev): -9.4858 -9.4858 -6.6095 -6.6095 -6.5686 -6.5686 -4.4522 -4.4522 -4.4175 -4.4175 -4.3795 -4.3795 -0.3431 -0.3431 1.8392 1.8392 2.2054 2.2054 3.7147 3.7147 7.6859 7.6859 9.2695 9.2695 9.9511 9.9511 13.8358 13.8358 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 ( 2247 PWs) bands (ev): -9.4969 -9.4969 -6.6054 -6.6054 -6.5392 -6.5392 -4.4426 -4.4426 -4.3966 -4.3966 -4.3442 -4.3442 0.1415 0.1415 1.5409 1.5409 1.7622 1.7622 2.9932 2.9932 8.6179 8.6179 9.7300 9.7300 10.1667 10.1667 12.6592 12.6592 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 ( 2253 PWs) bands (ev): -9.5017 -9.5017 -6.6039 -6.6039 -6.5258 -6.5258 -4.4436 -4.4436 -4.3808 -4.3808 -4.3285 -4.3285 0.4927 0.4927 1.1347 1.1347 1.9745 1.9745 2.4302 2.4302 8.9802 8.9802 9.8933 9.8933 10.6753 10.6753 11.8770 11.8770 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 ( 2258 PWs) bands (ev): -9.4851 -9.4851 -6.6076 -6.6076 -6.5554 -6.5554 -4.4496 -4.4496 -4.4030 -4.4030 -4.3681 -4.3681 -0.1905 -0.1905 1.5858 1.5858 2.2427 2.2427 3.3252 3.3252 8.0618 8.0618 9.3745 9.3745 10.1104 10.1104 13.0992 13.0992 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 ( 2245 PWs) bands (ev): -9.4858 -9.4858 -6.6095 -6.6095 -6.5686 -6.5686 -4.4522 -4.4522 -4.4175 -4.4175 -4.3795 -4.3795 -0.3431 -0.3431 1.8392 1.8392 2.2054 2.2054 3.7147 3.7147 7.6859 7.6859 9.2695 9.2695 9.9511 9.9511 13.8358 13.8358 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 ( 2251 PWs) bands (ev): -9.4862 -9.4862 -6.6113 -6.6113 -6.5737 -6.5737 -4.4596 -4.4596 -4.4167 -4.4167 -4.3855 -4.3855 -0.3724 -0.3724 1.6573 1.6573 2.4826 2.4826 3.8940 3.8940 7.4672 7.4672 9.2163 9.2163 9.8715 9.8715 14.6505 14.6505 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 ( 2238 PWs) bands (ev): -9.4846 -9.4846 -6.6070 -6.6070 -6.5439 -6.5439 -4.4426 -4.4426 -4.4097 -4.4097 -4.3454 -4.3454 0.0384 0.0384 1.4096 1.4096 1.8165 1.8165 3.4567 3.4567 8.2479 8.2479 9.4842 9.4842 9.9382 9.9382 13.6800 13.6800 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 5.5364 ev ! total energy = -151.21650828 Ry Harris-Foulkes estimate = -151.21650828 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.08017623 Ry hartree contribution = 32.15632383 Ry xc contribution = -42.99754807 Ry ewald contribution = -100.29510781 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file TlCl.save init_run : 0.83s CPU 1.02s WALL ( 1 calls) electrons : 14.83s CPU 15.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.06s CPU 12.95s WALL ( 8 calls) sum_band : 2.49s CPU 2.53s 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 : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.26s CPU 0.27s 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 : 11.50s CPU 11.80s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.70s WALL ( 352 calls) addusdens : 0.13s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 8.28s CPU 8.47s WALL ( 1294 calls) s_psi : 0.21s CPU 0.25s WALL ( 1294 calls) g_psi : 0.02s CPU 0.01s WALL ( 898 calls) cdiaghg : 2.82s CPU 2.88s WALL ( 1206 calls) cegterg:over : 0.20s CPU 0.22s WALL ( 898 calls) cegterg:upda : 0.18s CPU 0.17s WALL ( 898 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 352 calls) cdiaghg:chol : 0.11s CPU 0.16s WALL ( 1206 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1206 calls) cdiaghg:para : 0.18s CPU 0.20s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 7.72s CPU 7.90s WALL ( 1294 calls) h_psi:vnl : 0.56s CPU 0.56s WALL ( 1294 calls) add_vuspsi : 0.32s CPU 0.33s WALL ( 1294 calls) General routines calbec : 0.30s CPU 0.31s WALL ( 1646 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 8.68s CPU 8.85s WALL ( 121928 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.10s CPU 3.15s WALL ( 122234 calls) PWSCF : 18.27s CPU 20.61s WALL This run was terminated on: 17: 6: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=