Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:34 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 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 57 57 16 1723 1723 259 Max 58 58 17 1729 1729 263 Sum 2065 2065 583 62079 62079 9377 bravais-lattice index = 14 lattice parameter (alat) = 8.5239 a.u. unit-cell volume = 437.9195 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 8.523863 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 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 452, 20) NL pseudopotentials 0.33 Mb ( 226, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1724) G-vector shells 0.00 Mb ( 437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 452, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.06 Mb ( 96, 2, 20) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 11.98625, renormalised to 12.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.8 total cpu time spent up to now is 9.8 secs total energy = -39.84987461 Ry Harris-Foulkes estimate = -39.85151216 Ry estimated scf accuracy < 0.01350854 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.1 secs total energy = -39.84995388 Ry Harris-Foulkes estimate = -39.85005980 Ry estimated scf accuracy < 0.00110685 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -39.85000905 Ry Harris-Foulkes estimate = -39.85001181 Ry estimated scf accuracy < 0.00000478 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 3.8 total cpu time spent up to now is 18.2 secs total energy = -39.85001748 Ry Harris-Foulkes estimate = -39.85001769 Ry estimated scf accuracy < 0.00000053 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 20.8 secs total energy = -39.85001755 Ry Harris-Foulkes estimate = -39.85001756 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -41.6270 -41.6270 -41.5893 -41.5893 -3.6001 -3.6001 5.5880 5.5880 5.6102 5.6102 5.6102 5.6102 6.0679 6.0679 6.0822 6.0822 6.0822 6.0822 7.8094 7.8094 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7730 PWs) bands (ev): -41.6255 -41.6255 -41.5906 -41.5906 -3.4187 -3.4187 3.6677 3.6677 5.0355 5.0355 5.0487 5.0487 6.5981 6.5981 6.8086 6.8086 6.8212 6.8212 8.3744 8.3760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7747 PWs) bands (ev): -41.6219 -41.6219 -41.5941 -41.5941 -2.8954 -2.8954 1.6703 1.6703 4.6329 4.6329 4.6468 4.6468 6.2861 6.2861 6.4973 6.4973 6.5048 6.5048 9.0460 9.0504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7708 PWs) bands (ev): -41.6180 -41.6180 -41.5979 -41.5979 -2.1871 -2.1871 0.2048 0.2048 4.5138 4.5138 4.5294 4.5294 5.8687 5.8687 5.8732 5.8732 6.0550 6.0550 10.1720 10.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7730 PWs) bands (ev): -41.6255 -41.6255 -41.5906 -41.5906 -3.4187 -3.4187 3.6677 3.6677 5.0355 5.0355 5.0487 5.0487 6.5981 6.5981 6.8086 6.8086 6.8212 6.8212 8.3745 8.3760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7715 PWs) bands (ev): -41.6250 -41.6250 -41.5911 -41.5911 -3.3564 -3.3564 4.2133 4.2133 4.2162 4.2162 4.4122 4.4122 5.8445 5.8445 7.2482 7.2482 7.8007 7.8007 7.8061 7.8061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7727 PWs) bands (ev): -41.6220 -41.6220 -41.5940 -41.5940 -2.9389 -2.9389 2.3440 2.3440 3.7306 3.7306 4.0683 4.0683 5.9630 5.9630 6.9731 6.9731 7.8310 7.8310 8.0604 8.0604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7734 PWs) bands (ev): -41.6179 -41.6179 -41.5980 -41.5980 -2.2435 -2.2435 0.6815 0.6815 3.4739 3.4739 3.6432 3.6432 5.6970 5.6970 7.2793 7.2793 7.5170 7.5170 8.5924 8.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7717 PWs) bands (ev): -41.6162 -41.6162 -41.5997 -41.5997 -1.8609 -1.8609 0.0552 0.0552 3.0590 3.0590 3.9466 3.9466 5.7274 5.7274 6.7337 6.7337 7.5751 7.5751 10.6059 10.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7737 PWs) bands (ev): -41.6193 -41.6193 -41.5966 -41.5966 -2.4995 -2.4995 1.1857 1.1857 2.9630 2.9630 4.5967 4.5967 6.0593 6.0593 6.6123 6.6123 7.9102 7.9102 8.4964 8.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7712 PWs) bands (ev): -41.6233 -41.6233 -41.5927 -41.5927 -3.1198 -3.1198 2.8512 2.8512 3.3771 3.3771 5.3801 5.3801 6.5054 6.5054 6.6420 6.6420 7.3334 7.3334 7.9824 7.9824 occupation numbers 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 ( 7747 PWs) bands (ev): -41.6219 -41.6219 -41.5941 -41.5941 -2.8954 -2.8954 1.6703 1.6703 4.6329 4.6329 4.6468 4.6468 6.2861 6.2861 6.4973 6.4973 6.5048 6.5048 9.0480 9.0506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7727 PWs) bands (ev): -41.6220 -41.6220 -41.5940 -41.5940 -2.9389 -2.9389 2.3440 2.3440 3.7306 3.7306 4.0683 4.0683 5.9630 5.9630 6.9731 6.9731 7.8310 7.8310 8.0604 8.0604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7728 PWs) bands (ev): -41.6197 -41.6197 -41.5962 -41.5962 -2.6242 -2.6242 2.3355 2.3355 3.1202 3.1202 3.1213 3.1213 5.4197 5.4197 5.8111 5.8111 9.5320 9.5320 9.5436 9.5436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7731 PWs) bands (ev): -41.6158 -41.6158 -41.6001 -41.6001 -1.9851 -1.9851 1.0376 1.0376 2.4489 2.4489 2.9101 2.9101 5.3845 5.3845 6.3284 6.3284 9.3063 9.3063 9.7127 9.7127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7722 PWs) bands (ev): -41.6128 -41.6128 -41.6031 -41.6031 -1.3323 -1.3323 0.0818 0.0818 1.8040 1.8040 3.1076 3.1076 5.3998 5.3998 8.1210 8.1210 8.6775 8.6775 9.6995 9.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7704 PWs) bands (ev): -41.6153 -41.6153 -41.6006 -41.6006 -1.8093 -1.8093 0.6517 0.6517 1.7384 1.7384 3.7009 3.7009 5.6611 5.6611 8.3249 8.3249 8.4330 8.4330 9.5554 9.5554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7737 PWs) bands (ev): -41.6193 -41.6193 -41.5966 -41.5966 -2.4995 -2.4995 1.1857 1.1857 2.9630 2.9630 4.5967 4.5967 6.0593 6.0593 6.6123 6.6123 7.9102 7.9102 8.4964 8.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7708 PWs) bands (ev): -41.6180 -41.6180 -41.5979 -41.5979 -2.1871 -2.1871 0.2048 0.2048 4.5138 4.5138 4.5294 4.5294 5.8687 5.8687 5.8732 5.8732 6.0550 6.0550 10.1720 10.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7734 PWs) bands (ev): -41.6179 -41.6179 -41.5980 -41.5980 -2.2435 -2.2435 0.6815 0.6815 3.4739 3.4739 3.6432 3.6432 5.6970 5.6970 7.2793 7.2793 7.5170 7.5170 8.5924 8.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7731 PWs) bands (ev): -41.6158 -41.6158 -41.6001 -41.6001 -1.9851 -1.9851 1.0376 1.0376 2.4489 2.4489 2.9101 2.9101 5.3845 5.3845 6.3284 6.3284 9.3063 9.3063 9.7127 9.7127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7740 PWs) bands (ev): -41.6121 -41.6121 -41.6037 -41.6037 -1.4045 -1.4045 0.2810 0.2810 2.5670 2.5670 2.5673 2.5673 5.1477 5.1477 5.2194 5.2194 11.1452 11.1452 11.1569 11.1569 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 0.9751 0.9751 0.1675 0.1675 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7730 PWs) bands (ev): -41.6088 -41.6088 -41.6070 -41.6070 -0.6969 -0.6969 -0.4750 -0.4750 1.9628 1.9628 2.6340 2.6340 5.1875 5.1875 6.1241 6.1241 11.0064 11.0065 11.0222 11.0222 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 0.6787 0.6787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7722 PWs) bands (ev): -41.6128 -41.6128 -41.6031 -41.6031 -1.3323 -1.3323 0.0818 0.0818 1.8040 1.8040 3.1076 3.1076 5.3998 5.3998 8.1210 8.1210 8.6775 8.6775 9.6995 9.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7717 PWs) bands (ev): -41.6162 -41.6162 -41.5997 -41.5997 -1.8609 -1.8609 0.0552 0.0552 3.0590 3.0590 3.9466 3.9466 5.7274 5.7274 6.7337 6.7337 7.5751 7.5751 10.6058 10.6063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7727 PWs) bands (ev): -41.6220 -41.6220 -41.5940 -41.5940 -2.9389 -2.9389 2.3440 2.3440 3.7306 3.7306 4.0683 4.0683 5.9630 5.9630 6.9731 6.9731 7.8310 7.8310 8.0604 8.0604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7712 PWs) bands (ev): -41.6233 -41.6233 -41.5927 -41.5927 -3.1198 -3.1198 2.8512 2.8512 3.3771 3.3771 5.3801 5.3801 6.5054 6.5054 6.6420 6.6420 7.3334 7.3334 7.9824 7.9824 occupation numbers 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 ( 7720 PWs) bands (ev): -41.6186 -41.6186 -41.5974 -41.5974 -2.4136 -2.4136 1.5856 1.5856 2.4674 2.4674 3.5915 3.5915 6.5419 6.5419 6.6055 6.6055 7.5386 7.5386 9.5349 9.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7747 PWs) bands (ev): -41.6146 -41.6146 -41.6013 -41.6013 -1.6785 -1.6785 0.3730 0.3730 2.1504 2.1504 3.0507 3.0507 6.4230 6.4230 7.0272 7.0272 8.4234 8.4235 9.5495 9.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7734 PWs) bands (ev): -41.6179 -41.6179 -41.5980 -41.5980 -2.2435 -2.2435 0.6815 0.6815 3.4739 3.4739 3.6432 3.6432 5.6970 5.6970 7.2793 7.2793 7.5170 7.5170 8.5924 8.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7737 PWs) bands (ev): -41.6193 -41.6193 -41.5966 -41.5966 -2.4995 -2.4995 1.1857 1.1857 2.9630 2.9630 4.5967 4.5967 6.0593 6.0593 6.6123 6.6123 7.9102 7.9102 8.4964 8.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7720 PWs) bands (ev): -41.6186 -41.6186 -41.5974 -41.5974 -2.4136 -2.4136 1.5856 1.5856 2.4674 2.4674 3.5915 3.5915 6.5419 6.5419 6.6055 6.6055 7.5386 7.5386 9.5349 9.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7731 PWs) bands (ev): -41.6158 -41.6158 -41.6001 -41.6001 -1.9851 -1.9851 1.0376 1.0376 2.4489 2.4489 2.9101 2.9101 5.3845 5.3845 6.3284 6.3284 9.3063 9.3063 9.7127 9.7127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7746 PWs) bands (ev): -41.6117 -41.6117 -41.6041 -41.6041 -1.2635 -1.2635 0.2018 0.2018 2.0504 2.0504 2.3071 2.3071 6.2320 6.2320 6.2404 6.2404 8.9907 8.9907 10.8995 10.8995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7728 PWs) bands (ev): -41.6105 -41.6105 -41.6053 -41.6053 -0.9458 -0.9458 -0.1207 -0.1207 1.6130 1.6130 2.4133 2.4133 6.3885 6.3885 7.9880 7.9880 8.6225 8.6225 8.7658 8.7658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7747 PWs) bands (ev): -41.6146 -41.6146 -41.6013 -41.6013 -1.6785 -1.6785 0.3730 0.3730 2.1504 2.1504 3.0507 3.0507 6.4230 6.4230 7.0272 7.0272 8.4234 8.4235 9.5495 9.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7717 PWs) bands (ev): -41.6162 -41.6162 -41.5997 -41.5997 -1.8609 -1.8609 0.0552 0.0552 3.0590 3.0590 3.9466 3.9466 5.7274 5.7274 6.7337 6.7337 7.5751 7.5751 10.6058 10.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7747 PWs) bands (ev): -41.6146 -41.6146 -41.6013 -41.6013 -1.6785 -1.6785 0.3730 0.3730 2.1504 2.1504 3.0507 3.0507 6.4230 6.4230 7.0272 7.0272 8.4234 8.4235 9.5495 9.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7746 PWs) bands (ev): -41.6117 -41.6117 -41.6041 -41.6041 -1.2635 -1.2635 0.2018 0.2018 2.0504 2.0504 2.3071 2.3071 6.2320 6.2320 6.2404 6.2404 8.9907 8.9907 10.8995 10.8995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7730 PWs) bands (ev): -41.6088 -41.6088 -41.6070 -41.6070 -0.6969 -0.6969 -0.4750 -0.4750 1.9628 1.9628 2.6340 2.6340 5.1875 5.1875 6.1241 6.1241 11.0063 11.0065 11.0222 11.0222 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 0.6787 0.6787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7722 PWs) bands (ev): -41.6128 -41.6128 -41.6031 -41.6031 -1.3323 -1.3323 0.0818 0.0818 1.8040 1.8040 3.1076 3.1076 5.3998 5.3998 8.1210 8.1210 8.6775 8.6775 9.6995 9.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7747 PWs) bands (ev): -41.6146 -41.6146 -41.6013 -41.6013 -1.6785 -1.6785 0.3730 0.3730 2.1504 2.1504 3.0507 3.0507 6.4230 6.4230 7.0272 7.0272 8.4234 8.4234 9.5495 9.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7704 PWs) bands (ev): -41.6153 -41.6153 -41.6006 -41.6006 -1.8093 -1.8093 0.6517 0.6517 1.7384 1.7384 3.7009 3.7009 5.6611 5.6611 8.3249 8.3249 8.4330 8.4330 9.5554 9.5554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7728 PWs) bands (ev): -41.6105 -41.6105 -41.6053 -41.6053 -0.9458 -0.9458 -0.1207 -0.1207 1.6130 1.6130 2.4133 2.4133 6.3885 6.3885 7.9880 7.9880 8.6225 8.6225 8.7658 8.7658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1976 ev ! total energy = -39.85001755 Ry Harris-Foulkes estimate = -39.85001755 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.59793362 Ry hartree contribution = 7.87318345 Ry xc contribution = -12.38863555 Ry ewald contribution = -21.73656799 Ry smearing contrib. (-TS) = -0.00006384 Ry convergence has been achieved in 6 iterations Writing output data file LiAl.save init_run : 1.56s CPU 1.64s WALL ( 1 calls) electrons : 20.35s CPU 20.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.78s CPU 17.08s WALL ( 7 calls) sum_band : 3.27s CPU 3.31s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.26s CPU 0.29s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 660 calls) cegterg : 15.31s CPU 15.44s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 308 calls) addusdens : 0.18s CPU 0.18s WALL ( 7 calls) Called by *egterg: h_psi : 13.08s CPU 13.26s WALL ( 1219 calls) s_psi : 0.32s CPU 0.36s WALL ( 1219 calls) g_psi : 0.02s CPU 0.03s WALL ( 867 calls) cdiaghg : 2.06s CPU 2.11s WALL ( 1131 calls) cegterg:over : 0.29s CPU 0.24s WALL ( 867 calls) cegterg:upda : 0.37s CPU 0.30s WALL ( 867 calls) cegterg:last : 0.07s CPU 0.10s WALL ( 310 calls) cdiaghg:chol : 0.18s CPU 0.15s WALL ( 1131 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1131 calls) cdiaghg:para : 0.16s CPU 0.16s WALL ( 2262 calls) Called by h_psi: h_psi:vloc : 12.25s CPU 12.39s WALL ( 1219 calls) h_psi:vnl : 0.82s CPU 0.85s WALL ( 1219 calls) add_vuspsi : 0.37s CPU 0.42s WALL ( 1219 calls) General routines calbec : 0.54s CPU 0.54s WALL ( 1527 calls) fft : 0.04s CPU 0.05s WALL ( 135 calls) fftw : 13.77s CPU 13.83s WALL ( 81524 calls) Parallel routines fft_scatter : 4.40s CPU 4.51s WALL ( 81659 calls) PWSCF : 24.24s CPU 25.71s WALL This run was terminated on: 19:28: 0 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=