Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:17:52 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 62 62 17 1963 1963 290 Max 63 63 18 1968 1968 293 Sum 2245 2245 637 70721 70721 10489 bravais-lattice index = 14 lattice parameter (alat) = 8.9140 a.u. unit-cell volume = 500.8519 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.914044 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 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: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 508, 30) NL pseudopotentials 0.29 Mb ( 254, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1966) G-vector shells 0.00 Mb ( 505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 508, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 21.98419, renormalised to 22.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 4.3 total cpu time spent up to now is 12.4 secs total energy = -161.11370692 Ry Harris-Foulkes estimate = -161.15199077 Ry estimated scf accuracy < 0.04977612 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.1 total cpu time spent up to now is 16.6 secs total energy = -161.12919608 Ry Harris-Foulkes estimate = -161.14209298 Ry estimated scf accuracy < 0.02081222 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -161.13409027 Ry Harris-Foulkes estimate = -161.13409057 Ry estimated scf accuracy < 0.00013495 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 4.6 total cpu time spent up to now is 25.5 secs total energy = -161.13410931 Ry Harris-Foulkes estimate = -161.13410993 Ry estimated scf accuracy < 0.00000173 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-09, avg # of iterations = 3.2 total cpu time spent up to now is 30.6 secs total energy = -161.13411077 Ry Harris-Foulkes estimate = -161.13411088 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.7 secs total energy = -161.13411083 Ry Harris-Foulkes estimate = -161.13411085 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 38.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -41.3687 -41.3687 -40.9982 -40.9982 -40.9919 -40.9919 -7.2812 -7.2812 -7.2812 -7.2812 -5.1529 -5.1529 -5.1007 -5.1007 -5.1007 -5.1007 -2.2251 -2.2251 6.4618 6.4618 7.7788 7.7788 7.7788 7.7788 8.7520 8.7520 8.9979 8.9979 8.9979 8.9979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8846 PWs) bands (ev): -41.3686 -41.3686 -40.9980 -40.9980 -40.9922 -40.9922 -7.2807 -7.2807 -7.2768 -7.2768 -5.1462 -5.1462 -5.1027 -5.1027 -5.0949 -5.0949 -2.0889 -2.0889 5.4410 5.4410 6.7798 6.7798 7.3763 7.3763 8.7866 8.7867 9.4116 9.4116 9.6389 9.6389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8856 PWs) bands (ev): -41.3684 -41.3684 -40.9972 -40.9972 -40.9932 -40.9932 -7.2796 -7.2796 -7.2669 -7.2669 -5.1345 -5.1345 -5.1038 -5.1038 -5.0815 -5.0815 -1.7179 -1.7179 3.6939 3.6939 6.3090 6.3090 6.9772 6.9772 8.6716 8.6716 8.7305 8.7305 8.7744 8.7744 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8832 PWs) bands (ev): -41.3682 -41.3682 -40.9960 -40.9960 -40.9945 -40.9945 -7.2787 -7.2787 -7.2590 -7.2590 -5.1315 -5.1315 -5.0986 -5.0986 -5.0706 -5.0706 -1.3059 -1.3059 2.5337 2.5337 6.0967 6.0967 6.8361 6.8361 8.1363 8.1363 8.2179 8.2179 8.6069 8.6069 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8846 PWs) bands (ev): -41.3686 -41.3686 -40.9980 -40.9980 -40.9922 -40.9922 -7.2807 -7.2807 -7.2768 -7.2768 -5.1462 -5.1462 -5.1027 -5.1027 -5.0949 -5.0949 -2.0889 -2.0889 5.4410 5.4410 6.7798 6.7798 7.3763 7.3763 8.7866 8.7866 9.4116 9.4116 9.6389 9.6389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8873 PWs) bands (ev): -41.3686 -41.3686 -40.9979 -40.9979 -40.9923 -40.9923 -7.2781 -7.2781 -7.2776 -7.2776 -5.1438 -5.1438 -5.1009 -5.1009 -5.0952 -5.0952 -2.0427 -2.0427 5.5866 5.5866 6.4651 6.4651 6.5132 6.5132 8.8971 8.8971 9.0395 9.0395 9.9463 9.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8868 PWs) bands (ev): -41.3684 -41.3684 -40.9974 -40.9974 -40.9930 -40.9930 -7.2771 -7.2771 -7.2695 -7.2695 -5.1327 -5.1327 -5.1029 -5.1029 -5.0845 -5.0845 -1.7458 -1.7458 4.2524 4.2524 5.6380 5.6380 6.3188 6.3188 8.2134 8.2134 9.4304 9.4304 9.9819 9.9819 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8833 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9941 -40.9941 -7.2760 -7.2760 -7.2611 -7.2611 -5.1257 -5.1257 -5.0992 -5.0992 -5.0740 -5.0740 -1.3244 -1.3244 2.9275 2.9275 5.3687 5.3687 5.9022 5.9022 8.0122 8.0122 9.4283 9.4283 9.7292 9.7292 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8841 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9951 -40.9951 -7.2757 -7.2757 -7.2584 -7.2584 -5.1250 -5.1250 -5.0956 -5.0956 -5.0718 -5.0718 -1.1538 -1.1538 2.5239 2.5239 5.1259 5.1259 6.0056 6.0056 8.1280 8.1280 8.9692 8.9692 9.7447 9.7447 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 0.4810 0.4810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9938 -40.9938 -7.2768 -7.2768 -7.2632 -7.2632 -5.1264 -5.1264 -5.1020 -5.1020 -5.0773 -5.0773 -1.4671 -1.4671 3.2985 3.2985 5.0754 5.0754 6.6457 6.6457 8.4245 8.4245 8.8196 8.8196 9.9196 9.9196 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8873 PWs) bands (ev): -41.3685 -41.3685 -40.9976 -40.9976 -40.9928 -40.9928 -7.2789 -7.2789 -7.2715 -7.2715 -5.1368 -5.1368 -5.1040 -5.1040 -5.0876 -5.0876 -1.8720 -1.8720 4.6171 4.6171 5.5845 5.5845 7.4082 7.4082 8.7353 8.7353 8.9780 8.9780 9.5012 9.5012 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8856 PWs) bands (ev): -41.3684 -41.3684 -40.9972 -40.9972 -40.9932 -40.9932 -7.2796 -7.2796 -7.2669 -7.2669 -5.1345 -5.1345 -5.1038 -5.1038 -5.0815 -5.0815 -1.7179 -1.7179 3.6939 3.6939 6.3090 6.3090 6.9772 6.9772 8.6716 8.6716 8.7305 8.7305 8.7744 8.7745 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8868 PWs) bands (ev): -41.3684 -41.3684 -40.9974 -40.9974 -40.9930 -40.9930 -7.2771 -7.2771 -7.2695 -7.2695 -5.1327 -5.1327 -5.1029 -5.1029 -5.0845 -5.0845 -1.7458 -1.7458 4.2524 4.2524 5.6380 5.6380 6.3188 6.3188 8.2134 8.2134 9.4304 9.4304 9.9819 9.9819 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8860 PWs) bands (ev): -41.3682 -41.3682 -40.9972 -40.9972 -40.9933 -40.9933 -7.2712 -7.2712 -7.2694 -7.2694 -5.1264 -5.1264 -5.1009 -5.1009 -5.0787 -5.0787 -1.5356 -1.5356 4.2702 4.2702 5.0169 5.0169 5.2945 5.2945 7.4259 7.4259 9.0484 9.0484 11.2338 11.2339 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8847 PWs) bands (ev): -41.3681 -41.3681 -40.9966 -40.9966 -40.9940 -40.9940 -7.2697 -7.2697 -7.2631 -7.2631 -5.1184 -5.1184 -5.0995 -5.0995 -5.0704 -5.0704 -1.1782 -1.1782 3.3750 3.3750 4.4880 4.4880 4.9490 4.9490 7.3966 7.3966 9.4520 9.4520 11.2684 11.2685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8821 PWs) bands (ev): -41.3680 -41.3680 -40.9957 -40.9957 -40.9949 -40.9949 -7.2693 -7.2693 -7.2596 -7.2596 -5.1150 -5.1150 -5.0921 -5.0921 -5.0734 -5.0734 -0.9480 -0.9480 2.8961 2.8961 3.9406 3.9406 5.0751 5.0751 7.7185 7.7185 10.4852 10.4852 10.8109 10.8109 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 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8838 PWs) bands (ev): -41.3681 -41.3681 -40.9959 -40.9959 -40.9947 -40.9947 -7.2719 -7.2719 -7.2602 -7.2602 -5.1164 -5.1164 -5.0948 -5.0948 -5.0770 -5.0770 -1.1138 -1.1138 3.0955 3.0955 3.9327 3.9327 5.7043 5.7043 8.0644 8.0644 10.2328 10.2329 10.7931 10.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9938 -40.9938 -7.2768 -7.2768 -7.2632 -7.2632 -5.1264 -5.1264 -5.1020 -5.1020 -5.0773 -5.0773 -1.4671 -1.4671 3.2985 3.2985 5.0754 5.0754 6.6457 6.6457 8.4245 8.4245 8.8196 8.8196 9.9196 9.9196 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8832 PWs) bands (ev): -41.3682 -41.3682 -40.9960 -40.9960 -40.9945 -40.9945 -7.2787 -7.2787 -7.2590 -7.2590 -5.1315 -5.1315 -5.0986 -5.0986 -5.0706 -5.0706 -1.3059 -1.3059 2.5337 2.5337 6.0967 6.0967 6.8361 6.8361 8.1363 8.1363 8.2179 8.2179 8.6069 8.6069 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 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 8833 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9941 -40.9941 -7.2760 -7.2760 -7.2611 -7.2611 -5.1257 -5.1257 -5.0992 -5.0992 -5.0740 -5.0740 -1.3244 -1.3244 2.9275 2.9275 5.3687 5.3687 5.9022 5.9022 8.0122 8.0122 9.4283 9.4283 9.7292 9.7292 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8847 PWs) bands (ev): -41.3681 -41.3681 -40.9966 -40.9966 -40.9940 -40.9940 -7.2697 -7.2697 -7.2631 -7.2631 -5.1184 -5.1184 -5.0995 -5.0995 -5.0704 -5.0704 -1.1782 -1.1782 3.3750 3.3750 4.4880 4.4880 4.9490 4.9490 7.3966 7.3966 9.4520 9.4520 11.2684 11.2685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8876 PWs) bands (ev): -41.3680 -41.3680 -40.9966 -40.9966 -40.9941 -40.9941 -7.2656 -7.2656 -7.2627 -7.2627 -5.1159 -5.1159 -5.1003 -5.1003 -5.0608 -5.0608 -0.9432 -0.9432 3.0919 3.0919 4.2683 4.2683 4.6523 4.6523 6.7824 6.7824 9.0557 9.0557 12.6137 12.6137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8828 PWs) bands (ev): -41.3679 -41.3679 -40.9962 -40.9962 -40.9944 -40.9944 -7.2651 -7.2651 -7.2614 -7.2614 -5.1130 -5.1130 -5.0977 -5.0977 -5.0627 -5.0627 -0.8296 -0.8296 2.9759 2.9759 3.8889 3.8889 4.5738 4.5738 7.1416 7.1416 9.4469 9.4469 12.5189 12.5189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8821 PWs) bands (ev): -41.3680 -41.3680 -40.9957 -40.9957 -40.9949 -40.9949 -7.2693 -7.2693 -7.2596 -7.2596 -5.1150 -5.1150 -5.0921 -5.0921 -5.0734 -5.0734 -0.9480 -0.9480 2.8961 2.8961 3.9406 3.9406 5.0751 5.0751 7.7185 7.7185 10.4852 10.4852 10.8109 10.8109 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 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8841 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9951 -40.9951 -7.2757 -7.2757 -7.2584 -7.2584 -5.1250 -5.1250 -5.0956 -5.0956 -5.0718 -5.0718 -1.1538 -1.1538 2.5239 2.5239 5.1259 5.1259 6.0056 6.0056 8.1280 8.1280 8.9692 8.9692 9.7447 9.7447 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 0.4810 0.4810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8868 PWs) bands (ev): -41.3684 -41.3684 -40.9974 -40.9974 -40.9930 -40.9930 -7.2771 -7.2771 -7.2695 -7.2695 -5.1327 -5.1327 -5.1029 -5.1029 -5.0845 -5.0845 -1.7458 -1.7458 4.2524 4.2524 5.6380 5.6380 6.3188 6.3188 8.2134 8.2134 9.4304 9.4304 9.9819 9.9819 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 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 8873 PWs) bands (ev): -41.3685 -41.3685 -40.9976 -40.9976 -40.9928 -40.9928 -7.2789 -7.2789 -7.2715 -7.2715 -5.1368 -5.1368 -5.1040 -5.1040 -5.0876 -5.0876 -1.8720 -1.8720 4.6171 4.6171 5.5845 5.5845 7.4082 7.4082 8.7353 8.7353 8.9780 8.9780 9.5012 9.5012 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9968 -40.9968 -40.9937 -40.9937 -7.2737 -7.2737 -7.2644 -7.2644 -5.1223 -5.1223 -5.1015 -5.1015 -5.0772 -5.0772 -1.4119 -1.4119 3.6329 3.6329 4.6262 4.6262 5.7423 5.7423 8.2335 8.2335 9.6944 9.6944 9.7277 9.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9958 -40.9958 -40.9947 -40.9947 -7.2713 -7.2713 -7.2599 -7.2599 -5.1169 -5.1169 -5.0938 -5.0938 -5.0751 -5.0751 -1.0622 -1.0622 2.9005 2.9005 4.3045 4.3045 5.1522 5.1522 8.5026 8.5026 9.3246 9.3246 10.7526 10.7526 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 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8833 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9941 -40.9941 -7.2760 -7.2760 -7.2611 -7.2611 -5.1257 -5.1257 -5.0992 -5.0992 -5.0740 -5.0740 -1.3244 -1.3244 2.9275 2.9275 5.3687 5.3687 5.9022 5.9022 8.0122 8.0122 9.4283 9.4283 9.7292 9.7292 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9938 -40.9938 -7.2768 -7.2768 -7.2632 -7.2632 -5.1264 -5.1264 -5.1020 -5.1020 -5.0773 -5.0773 -1.4671 -1.4671 3.2985 3.2985 5.0754 5.0754 6.6457 6.6457 8.4245 8.4245 8.8196 8.8196 9.9196 9.9196 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9968 -40.9968 -40.9937 -40.9937 -7.2737 -7.2737 -7.2644 -7.2644 -5.1223 -5.1223 -5.1015 -5.1015 -5.0772 -5.0772 -1.4119 -1.4119 3.6329 3.6329 4.6262 4.6262 5.7423 5.7423 8.2335 8.2335 9.6944 9.6944 9.7277 9.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8847 PWs) bands (ev): -41.3681 -41.3681 -40.9966 -40.9966 -40.9940 -40.9940 -7.2697 -7.2697 -7.2631 -7.2631 -5.1184 -5.1184 -5.0995 -5.0995 -5.0704 -5.0704 -1.1782 -1.1782 3.3750 3.3750 4.4880 4.4880 4.9490 4.9490 7.3966 7.3966 9.4520 9.4520 11.2685 11.2685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9961 -40.9961 -40.9945 -40.9945 -7.2663 -7.2663 -7.2616 -7.2616 -5.1129 -5.1129 -5.0958 -5.0958 -5.0687 -5.0687 -0.9124 -0.9124 3.1192 3.1192 4.0277 4.0277 4.3859 4.3859 7.7548 7.7548 9.7441 9.7441 11.0265 11.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8817 PWs) bands (ev): -41.3679 -41.3679 -40.9955 -40.9955 -40.9952 -40.9952 -7.2663 -7.2663 -7.2608 -7.2608 -5.1115 -5.1115 -5.0872 -5.0872 -5.0774 -5.0774 -0.8575 -0.8575 3.1470 3.1470 3.6128 3.6128 4.4633 4.4633 8.3855 8.3855 10.1915 10.1915 10.9695 10.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9958 -40.9958 -40.9947 -40.9947 -7.2713 -7.2713 -7.2599 -7.2599 -5.1169 -5.1169 -5.0938 -5.0938 -5.0751 -5.0751 -1.0622 -1.0622 2.9005 2.9005 4.3045 4.3045 5.1522 5.1522 8.5026 8.5026 9.3246 9.3246 10.7526 10.7526 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 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8841 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9951 -40.9951 -7.2757 -7.2757 -7.2584 -7.2584 -5.1250 -5.1250 -5.0956 -5.0956 -5.0718 -5.0718 -1.1538 -1.1538 2.5239 2.5239 5.1259 5.1259 6.0056 6.0056 8.1280 8.1280 8.9692 8.9692 9.7447 9.7447 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 0.4810 0.4810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9958 -40.9958 -40.9947 -40.9947 -7.2713 -7.2713 -7.2599 -7.2599 -5.1169 -5.1169 -5.0938 -5.0938 -5.0751 -5.0751 -1.0622 -1.0622 2.9005 2.9005 4.3045 4.3045 5.1522 5.1522 8.5026 8.5026 9.3246 9.3246 10.7526 10.7526 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 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9961 -40.9961 -40.9945 -40.9945 -7.2663 -7.2663 -7.2616 -7.2616 -5.1129 -5.1129 -5.0958 -5.0958 -5.0687 -5.0687 -0.9124 -0.9124 3.1192 3.1192 4.0277 4.0277 4.3859 4.3859 7.7548 7.7548 9.7441 9.7441 11.0265 11.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8828 PWs) bands (ev): -41.3679 -41.3679 -40.9962 -40.9962 -40.9944 -40.9944 -7.2651 -7.2651 -7.2614 -7.2614 -5.1130 -5.1130 -5.0977 -5.0977 -5.0627 -5.0627 -0.8296 -0.8296 2.9759 2.9759 3.8889 3.8889 4.5738 4.5738 7.1416 7.1416 9.4469 9.4469 12.5189 12.5189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8821 PWs) bands (ev): -41.3680 -41.3680 -40.9957 -40.9957 -40.9949 -40.9949 -7.2693 -7.2693 -7.2596 -7.2596 -5.1150 -5.1150 -5.0921 -5.0921 -5.0734 -5.0734 -0.9480 -0.9480 2.8961 2.8961 3.9406 3.9406 5.0751 5.0751 7.7185 7.7185 10.4852 10.4852 10.8109 10.8109 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 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8836 PWs) bands (ev): -41.3680 -41.3680 -40.9958 -40.9958 -40.9947 -40.9947 -7.2713 -7.2713 -7.2599 -7.2599 -5.1169 -5.1169 -5.0938 -5.0938 -5.0751 -5.0751 -1.0622 -1.0622 2.9005 2.9005 4.3045 4.3045 5.1522 5.1522 8.5026 8.5026 9.3246 9.3246 10.7526 10.7526 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 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8838 PWs) bands (ev): -41.3681 -41.3681 -40.9959 -40.9959 -40.9947 -40.9947 -7.2719 -7.2719 -7.2602 -7.2602 -5.1164 -5.1164 -5.0948 -5.0948 -5.0770 -5.0770 -1.1138 -1.1138 3.0955 3.0955 3.9327 3.9327 5.7043 5.7043 8.0644 8.0644 10.2328 10.2328 10.7932 10.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8817 PWs) bands (ev): -41.3679 -41.3679 -40.9955 -40.9955 -40.9952 -40.9952 -7.2663 -7.2663 -7.2608 -7.2608 -5.1115 -5.1115 -5.0872 -5.0872 -5.0774 -5.0774 -0.8575 -0.8575 3.1470 3.1470 3.6128 3.6128 4.4633 4.4633 8.3855 8.3855 10.1915 10.1915 10.9695 10.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1249 ev ! total energy = -161.13411084 Ry Harris-Foulkes estimate = -161.13411084 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -65.43471096 Ry hartree contribution = 39.20787974 Ry xc contribution = -43.11061797 Ry ewald contribution = -91.79642970 Ry smearing contrib. (-TS) = -0.00023195 Ry convergence has been achieved in 7 iterations Writing output data file Li3Tl.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 34.62s CPU 35.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.92s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.36s CPU 29.80s WALL ( 8 calls) sum_band : 4.97s CPU 5.03s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.04s WALL ( 8 calls) newd : 0.26s CPU 0.27s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 748 calls) cegterg : 28.00s CPU 28.29s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.44s WALL ( 352 calls) addusdens : 0.22s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 22.86s CPU 23.14s WALL ( 1463 calls) s_psi : 0.43s CPU 0.47s WALL ( 1463 calls) g_psi : 0.06s CPU 0.05s WALL ( 1067 calls) cdiaghg : 3.72s CPU 3.82s WALL ( 1375 calls) cegterg:over : 0.68s CPU 0.68s WALL ( 1067 calls) cegterg:upda : 0.79s CPU 0.73s WALL ( 1067 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 352 calls) cdiaghg:chol : 0.25s CPU 0.25s WALL ( 1375 calls) cdiaghg:inve : 0.08s CPU 0.05s WALL ( 1375 calls) cdiaghg:para : 0.21s CPU 0.27s WALL ( 2750 calls) Called by h_psi: h_psi:vloc : 21.48s CPU 21.78s WALL ( 1463 calls) h_psi:vnl : 1.30s CPU 1.29s WALL ( 1463 calls) add_vuspsi : 0.60s CPU 0.58s WALL ( 1463 calls) General routines calbec : 0.87s CPU 0.90s WALL ( 1815 calls) fft : 0.04s CPU 0.05s WALL ( 154 calls) fftw : 24.20s CPU 24.37s WALL ( 139468 calls) Parallel routines fft_scatter : 7.93s CPU 7.87s WALL ( 139622 calls) PWSCF : 39.92s CPU 42.54s WALL This run was terminated on: 20:18:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=