Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:23 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 56 56 16 1667 1667 254 Max 57 57 17 1670 1670 256 Sum 2029 2029 583 60039 60039 9185 bravais-lattice index = 14 lattice parameter (alat) = 8.4390 a.u. unit-cell volume = 424.9714 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 8.439011 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Ag 11.00 107.86820 Ag( 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: 60039 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 420, 36) NL pseudopotentials 0.37 Mb ( 210, 116) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1669) G-vector shells 0.00 Mb ( 417) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 420, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 116, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 27.99233, renormalised to 28.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 4.4 total cpu time spent up to now is 16.7 secs total energy = -188.54766287 Ry Harris-Foulkes estimate = -188.59870925 Ry estimated scf accuracy < 0.07283864 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.0 secs total energy = -188.55979873 Ry Harris-Foulkes estimate = -188.60543411 Ry estimated scf accuracy < 0.09137514 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.2 secs total energy = -188.57938797 Ry Harris-Foulkes estimate = -188.57961141 Ry estimated scf accuracy < 0.00071779 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 4.5 total cpu time spent up to now is 33.4 secs total energy = -188.57955838 Ry Harris-Foulkes estimate = -188.57955769 Ry estimated scf accuracy < 0.00001568 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-08, avg # of iterations = 2.5 total cpu time spent up to now is 38.6 secs total energy = -188.57956142 Ry Harris-Foulkes estimate = -188.57956146 Ry estimated scf accuracy < 0.00000032 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 44.4 secs total energy = -188.57956154 Ry Harris-Foulkes estimate = -188.57956154 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-11, avg # of iterations = 2.1 total cpu time spent up to now is 49.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7583 PWs) bands (ev): -36.0425 -36.0425 1.1522 1.1522 3.4661 3.4661 3.4661 3.4661 3.7422 3.7422 3.7422 3.7422 3.7519 3.7519 5.1508 5.1508 5.1508 5.1508 5.4597 5.4597 5.8149 5.8149 5.8149 5.8149 12.3738 12.3738 12.8340 12.8340 12.8340 12.8340 13.6893 13.6893 13.6938 13.6938 13.6938 13.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7549 PWs) bands (ev): -36.0424 -36.0424 1.3553 1.3553 3.5306 3.5306 3.5445 3.5445 3.7991 3.7991 3.8011 3.8011 3.8407 3.8407 5.0838 5.0838 5.1077 5.1077 5.3936 5.3936 5.6694 5.6694 5.6899 5.6899 10.5110 10.5110 12.2255 12.2255 12.3781 12.3781 13.3390 13.3390 13.9512 13.9512 14.1139 14.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7474 PWs) bands (ev): -36.0423 -36.0423 1.9027 1.9027 3.7260 3.7260 3.7481 3.7481 3.9652 3.9652 3.9849 3.9849 4.0818 4.0818 4.9241 4.9241 4.9889 4.9889 5.2013 5.2013 5.3170 5.3170 5.3761 5.3761 8.0344 8.0344 11.9309 11.9309 11.9950 11.9950 12.8842 12.8842 13.4654 13.4654 13.6057 13.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7507 PWs) bands (ev): -36.0423 -36.0423 2.4756 2.4756 3.9679 3.9679 4.0749 4.0749 4.1524 4.1524 4.2832 4.2832 4.4331 4.4331 4.7295 4.7295 4.8533 4.8533 4.8806 4.8806 5.0297 5.0297 5.1480 5.1480 6.0766 6.0766 11.8716 11.8716 11.8994 11.8994 12.6677 12.6677 12.8900 12.8900 12.9922 12.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7549 PWs) bands (ev): -36.0424 -36.0424 1.3553 1.3553 3.5306 3.5306 3.5445 3.5445 3.7991 3.7991 3.8011 3.8011 3.8407 3.8407 5.0838 5.0838 5.1077 5.1077 5.3936 5.3936 5.6694 5.6694 5.6899 5.6899 10.5110 10.5110 12.2255 12.2255 12.3781 12.3781 13.3390 13.3390 13.9512 13.9512 14.1139 14.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7527 PWs) bands (ev): -36.0424 -36.0424 1.4188 1.4188 3.4770 3.4770 3.6218 3.6218 3.7806 3.7806 3.8559 3.8559 3.8927 3.8927 5.0425 5.0425 5.1086 5.1086 5.3855 5.3855 5.4852 5.4852 5.8095 5.8095 11.0415 11.0415 11.2725 11.2725 12.0462 12.0462 12.1048 12.1048 14.5544 14.5544 15.0095 15.0095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7499 PWs) bands (ev): -36.0423 -36.0423 1.8430 1.8430 3.5419 3.5419 3.8146 3.8146 3.8781 3.8781 4.0463 4.0463 4.1048 4.1048 4.9104 4.9104 5.0143 5.0143 5.1090 5.1090 5.3146 5.3146 5.6594 5.6594 8.9619 8.9619 10.5409 10.5409 11.1809 11.1809 12.6159 12.6159 14.3742 14.3742 14.9078 14.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7508 PWs) bands (ev): -36.0423 -36.0423 2.4248 2.4248 3.7759 3.7759 4.0099 4.0099 4.0746 4.0746 4.2857 4.2857 4.4060 4.4060 4.7164 4.7164 4.7872 4.7872 4.9988 4.9988 5.1850 5.1850 5.2954 5.2954 6.8390 6.8390 10.4332 10.4332 10.4801 10.4801 12.6498 12.6498 14.5206 14.5206 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7511 PWs) bands (ev): -36.0422 -36.0422 2.6449 2.6449 3.9869 3.9869 4.0569 4.0569 4.1630 4.1630 4.4496 4.4496 4.4796 4.4796 4.6341 4.6341 4.7278 4.7278 4.9765 4.9765 5.0005 5.0005 5.4077 5.4077 5.8945 5.8945 9.9359 9.9359 10.8849 10.8849 12.6106 12.6106 14.1371 14.1371 14.5973 14.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7485 PWs) bands (ev): -36.0423 -36.0423 2.2455 2.2455 3.7627 3.7627 3.8876 3.8876 4.0612 4.0612 4.1904 4.1904 4.2749 4.2749 4.8005 4.8005 4.9379 4.9379 4.9823 4.9823 5.1794 5.1794 5.2650 5.2650 7.5683 7.5683 9.7351 9.7351 11.6976 11.6976 12.7875 12.7875 14.0638 14.0638 14.8535 14.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7521 PWs) bands (ev): -36.0424 -36.0424 1.6721 1.6721 3.5888 3.5888 3.6823 3.6823 3.8681 3.8681 3.9405 3.9405 3.9926 3.9926 4.9580 4.9580 5.0655 5.0655 5.2914 5.2914 5.3725 5.3725 5.6009 5.6009 9.6557 9.6557 10.1141 10.1141 12.7605 12.7605 13.1574 13.1574 13.8107 13.8107 14.8417 14.8418 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 0.3559 0.3559 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 ( 7474 PWs) bands (ev): -36.0423 -36.0423 1.9027 1.9027 3.7260 3.7260 3.7481 3.7481 3.9652 3.9652 3.9849 3.9849 4.0818 4.0818 4.9241 4.9241 4.9889 4.9889 5.2013 5.2013 5.3170 5.3170 5.3761 5.3761 8.0344 8.0344 11.9309 11.9309 11.9950 11.9950 12.8842 12.8842 13.4654 13.4654 13.6057 13.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7499 PWs) bands (ev): -36.0423 -36.0423 1.8430 1.8430 3.5419 3.5419 3.8146 3.8146 3.8781 3.8781 4.0463 4.0463 4.1048 4.1048 4.9104 4.9104 5.0143 5.0143 5.1090 5.1090 5.3146 5.3146 5.6594 5.6594 8.9619 8.9619 10.5409 10.5409 11.1809 11.1809 12.6159 12.6159 14.3742 14.3742 14.9078 14.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7487 PWs) bands (ev): -36.0423 -36.0423 2.0902 2.0902 3.4319 3.4319 3.8647 3.8647 4.0091 4.0091 4.2520 4.2520 4.2987 4.2987 4.8085 4.8085 4.8561 4.8561 4.9371 4.9371 5.3512 5.3512 5.8001 5.8001 9.4140 9.4140 9.6069 9.6069 9.7589 9.7589 11.3701 11.3701 13.6438 13.6438 16.4901 16.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7502 PWs) bands (ev): -36.0422 -36.0422 2.5209 2.5209 3.5018 3.5018 3.9516 3.9516 4.1235 4.1235 4.3864 4.3864 4.5651 4.5651 4.6242 4.6242 4.7710 4.7710 5.0856 5.0856 5.3062 5.3062 5.6259 5.6259 7.8238 7.8238 8.8365 8.8365 9.1702 9.1702 11.9312 11.9312 13.8564 13.8564 16.5051 16.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7484 PWs) bands (ev): -36.0422 -36.0422 2.8076 2.8076 3.8140 3.8140 3.9811 3.9811 4.0984 4.0984 4.2972 4.2972 4.5167 4.5167 4.7290 4.7290 4.8363 4.8363 5.1263 5.1263 5.2290 5.2290 5.9044 5.9044 6.3300 6.3300 8.1220 8.1220 9.5315 9.5315 12.2931 12.2931 15.3505 15.3505 16.0236 16.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7504 PWs) bands (ev): -36.0422 -36.0422 2.6706 2.6706 3.8351 3.8351 4.0057 4.0057 4.1504 4.1504 4.3962 4.3962 4.5022 4.5022 4.6616 4.6616 4.8300 4.8300 5.0297 5.0297 5.0888 5.0888 5.1582 5.1582 7.6488 7.6488 7.6864 7.6864 10.4387 10.4387 12.4952 12.4952 15.7046 15.7046 16.2109 16.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7485 PWs) bands (ev): -36.0423 -36.0423 2.2455 2.2455 3.7627 3.7627 3.8876 3.8876 4.0612 4.0612 4.1904 4.1904 4.2749 4.2749 4.8005 4.8005 4.9379 4.9379 4.9823 4.9823 5.1794 5.1794 5.2650 5.2650 7.5683 7.5683 9.7351 9.7351 11.6976 11.6976 12.7875 12.7875 14.0638 14.0638 14.8535 14.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7507 PWs) bands (ev): -36.0423 -36.0423 2.4756 2.4756 3.9679 3.9679 4.0749 4.0749 4.1524 4.1524 4.2832 4.2832 4.4331 4.4331 4.7295 4.7295 4.8533 4.8533 4.8806 4.8806 5.0297 5.0297 5.1480 5.1480 6.0766 6.0766 11.8716 11.8716 11.8994 11.8994 12.6677 12.6677 12.8900 12.8900 12.9922 12.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7508 PWs) bands (ev): -36.0423 -36.0423 2.4248 2.4248 3.7759 3.7759 4.0099 4.0099 4.0746 4.0746 4.2857 4.2857 4.4060 4.4060 4.7164 4.7164 4.7872 4.7872 4.9988 4.9988 5.1850 5.1850 5.2954 5.2954 6.8390 6.8390 10.4332 10.4332 10.4801 10.4801 12.6498 12.6498 14.5206 14.5206 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7502 PWs) bands (ev): -36.0422 -36.0422 2.5209 2.5209 3.5018 3.5018 3.9516 3.9516 4.1235 4.1235 4.3864 4.3864 4.5651 4.5651 4.6242 4.6242 4.7710 4.7710 5.0856 5.0856 5.3062 5.3062 5.6259 5.6259 7.8238 7.8238 8.8365 8.8365 9.1702 9.1702 11.9312 11.9312 13.8564 13.8564 16.5051 16.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7496 PWs) bands (ev): -36.0422 -36.0422 2.7056 2.7056 3.3630 3.3630 3.9321 3.9321 4.0932 4.0932 4.5194 4.5194 4.6817 4.6817 4.7567 4.7567 4.7766 4.7766 5.2602 5.2602 5.3540 5.3540 5.8103 5.8103 7.6440 7.6440 8.3370 8.3370 8.5090 8.5090 11.0755 11.0755 13.2740 13.2740 18.3972 18.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7488 PWs) bands (ev): -36.0422 -36.0422 2.8341 2.8341 3.4830 3.4830 3.9906 3.9906 4.0186 4.0186 4.4022 4.4022 4.6242 4.6242 4.7695 4.7695 4.8790 4.8790 5.2899 5.2899 5.5715 5.5715 5.8853 5.8853 7.2009 7.2009 7.4527 7.4527 8.5992 8.5992 11.7129 11.7129 13.6724 13.6724 17.5997 17.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7484 PWs) bands (ev): -36.0422 -36.0422 2.8076 2.8076 3.8140 3.8140 3.9811 3.9811 4.0984 4.0984 4.2972 4.2972 4.5167 4.5167 4.7290 4.7290 4.8363 4.8363 5.1263 5.1263 5.2290 5.2290 5.9044 5.9044 6.3300 6.3300 8.1220 8.1220 9.5315 9.5315 12.2931 12.2931 15.3505 15.3505 16.0235 16.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7511 PWs) bands (ev): -36.0422 -36.0422 2.6449 2.6449 3.9869 3.9869 4.0569 4.0569 4.1630 4.1630 4.4496 4.4496 4.4796 4.4796 4.6341 4.6341 4.7278 4.7278 4.9765 4.9765 5.0005 5.0005 5.4077 5.4077 5.8945 5.8945 9.9359 9.9359 10.8849 10.8849 12.6106 12.6106 14.1371 14.1371 14.5973 14.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7499 PWs) bands (ev): -36.0423 -36.0423 1.8430 1.8430 3.5419 3.5419 3.8146 3.8146 3.8781 3.8781 4.0463 4.0463 4.1048 4.1048 4.9104 4.9104 5.0143 5.0143 5.1090 5.1090 5.3146 5.3146 5.6594 5.6594 8.9619 8.9619 10.5409 10.5409 11.1809 11.1809 12.6159 12.6159 14.3742 14.3742 14.9078 14.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7521 PWs) bands (ev): -36.0424 -36.0424 1.6721 1.6721 3.5888 3.5888 3.6823 3.6823 3.8681 3.8681 3.9405 3.9405 3.9926 3.9926 4.9580 4.9580 5.0655 5.0655 5.2914 5.2914 5.3725 5.3725 5.6009 5.6009 9.6557 9.6557 10.1141 10.1141 12.7605 12.7605 13.1574 13.1574 13.8107 13.8107 14.8417 14.8418 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 0.3559 0.3559 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 ( 7505 PWs) bands (ev): -36.0423 -36.0423 2.2852 2.2852 3.6005 3.6005 3.9333 3.9333 4.0470 4.0470 4.2571 4.2571 4.3589 4.3589 4.7675 4.7675 4.8252 4.8252 4.9722 4.9722 5.2546 5.2546 5.4800 5.4800 8.4556 8.4556 8.7306 8.7306 10.3244 10.3244 13.2627 13.2627 13.9649 13.9649 14.8213 14.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7513 PWs) bands (ev): -36.0422 -36.0422 2.7125 2.7125 3.8146 3.8146 4.0195 4.0195 4.1108 4.1108 4.3779 4.3779 4.5578 4.5578 4.6195 4.6195 4.7749 4.7749 5.0848 5.0848 5.1381 5.1381 5.4441 5.4441 6.7381 6.7381 8.6919 8.6919 9.5420 9.5420 13.4308 13.4308 14.1679 14.1679 15.6767 15.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7508 PWs) bands (ev): -36.0423 -36.0423 2.4248 2.4248 3.7759 3.7759 4.0099 4.0099 4.0746 4.0746 4.2857 4.2857 4.4060 4.4060 4.7164 4.7164 4.7872 4.7872 4.9988 4.9988 5.1850 5.1850 5.2954 5.2954 6.8390 6.8390 10.4332 10.4332 10.4801 10.4801 12.6498 12.6498 14.5206 14.5206 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7485 PWs) bands (ev): -36.0423 -36.0423 2.2455 2.2455 3.7627 3.7627 3.8876 3.8876 4.0612 4.0612 4.1904 4.1904 4.2749 4.2749 4.8005 4.8005 4.9379 4.9379 4.9823 4.9823 5.1794 5.1794 5.2650 5.2650 7.5683 7.5683 9.7351 9.7351 11.6976 11.6976 12.7875 12.7875 14.0638 14.0638 14.8535 14.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7505 PWs) bands (ev): -36.0423 -36.0423 2.2852 2.2852 3.6005 3.6005 3.9333 3.9333 4.0470 4.0470 4.2571 4.2571 4.3589 4.3589 4.7675 4.7675 4.8252 4.8252 4.9722 4.9722 5.2546 5.2546 5.4800 5.4800 8.4556 8.4556 8.7306 8.7306 10.3244 10.3244 13.2627 13.2627 13.9649 13.9649 14.8213 14.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7502 PWs) bands (ev): -36.0422 -36.0422 2.5209 2.5209 3.5018 3.5018 3.9516 3.9516 4.1235 4.1235 4.3864 4.3864 4.5651 4.5651 4.6242 4.6242 4.7710 4.7710 5.0856 5.0856 5.3062 5.3062 5.6259 5.6259 7.8238 7.8238 8.8365 8.8365 9.1702 9.1702 11.9312 11.9312 13.8564 13.8564 16.5051 16.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7471 PWs) bands (ev): -36.0422 -36.0422 2.7945 2.7945 3.5884 3.5884 4.0177 4.0177 4.0459 4.0459 4.3108 4.3108 4.6535 4.6535 4.7133 4.7133 4.8357 4.8357 5.2398 5.2398 5.3857 5.3857 5.6899 5.6899 7.5909 7.5909 7.7843 7.7843 8.2436 8.2436 12.6911 12.6911 13.9102 13.9102 16.1326 16.1326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7508 PWs) bands (ev): -36.0422 -36.0422 2.8853 2.8853 3.8373 3.8373 3.8999 3.8999 4.0570 4.0570 4.3910 4.3910 4.5794 4.5794 4.7597 4.7597 4.8190 4.8190 5.0767 5.0767 5.1575 5.1575 6.1479 6.1479 7.0048 7.0048 7.3481 7.3481 8.5381 8.5381 13.3827 13.3827 15.1879 15.1879 15.6395 15.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7513 PWs) bands (ev): -36.0422 -36.0422 2.7125 2.7125 3.8146 3.8146 4.0195 4.0195 4.1108 4.1108 4.3779 4.3779 4.5578 4.5578 4.6195 4.6195 4.7749 4.7749 5.0848 5.0848 5.1381 5.1381 5.4441 5.4441 6.7381 6.7381 8.6919 8.6919 9.5420 9.5420 13.4308 13.4308 14.1679 14.1679 15.6767 15.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7511 PWs) bands (ev): -36.0422 -36.0422 2.6449 2.6449 3.9869 3.9869 4.0569 4.0569 4.1630 4.1630 4.4496 4.4496 4.4796 4.4796 4.6341 4.6341 4.7278 4.7278 4.9765 4.9765 5.0005 5.0005 5.4077 5.4077 5.8945 5.8945 9.9359 9.9359 10.8849 10.8849 12.6106 12.6106 14.1371 14.1371 14.5973 14.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7513 PWs) bands (ev): -36.0422 -36.0422 2.7125 2.7125 3.8146 3.8146 4.0195 4.0195 4.1108 4.1108 4.3779 4.3779 4.5578 4.5578 4.6195 4.6195 4.7749 4.7749 5.0848 5.0848 5.1381 5.1381 5.4441 5.4441 6.7381 6.7381 8.6919 8.6919 9.5420 9.5420 13.4308 13.4308 14.1679 14.1679 15.6767 15.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7471 PWs) bands (ev): -36.0422 -36.0422 2.7945 2.7945 3.5884 3.5884 4.0177 4.0177 4.0459 4.0459 4.3108 4.3108 4.6535 4.6535 4.7133 4.7133 4.8357 4.8357 5.2398 5.2398 5.3857 5.3857 5.6899 5.6899 7.5909 7.5909 7.7843 7.7843 8.2436 8.2436 12.6911 12.6911 13.9102 13.9102 16.1326 16.1326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7488 PWs) bands (ev): -36.0422 -36.0422 2.8341 2.8341 3.4830 3.4830 3.9906 3.9906 4.0186 4.0186 4.4022 4.4022 4.6242 4.6242 4.7695 4.7695 4.8790 4.8790 5.2899 5.2899 5.5715 5.5715 5.8853 5.8853 7.2009 7.2009 7.4527 7.4527 8.5992 8.5992 11.7129 11.7129 13.6724 13.6724 17.5997 17.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7484 PWs) bands (ev): -36.0422 -36.0422 2.8076 2.8076 3.8140 3.8140 3.9811 3.9811 4.0984 4.0984 4.2972 4.2972 4.5167 4.5167 4.7290 4.7290 4.8363 4.8363 5.1263 5.1263 5.2290 5.2290 5.9044 5.9044 6.3300 6.3300 8.1220 8.1220 9.5315 9.5315 12.2931 12.2931 15.3505 15.3505 16.0236 16.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7513 PWs) bands (ev): -36.0422 -36.0422 2.7125 2.7125 3.8146 3.8146 4.0195 4.0195 4.1108 4.1108 4.3779 4.3779 4.5578 4.5578 4.6195 4.6195 4.7749 4.7749 5.0848 5.0848 5.1381 5.1381 5.4441 5.4441 6.7381 6.7381 8.6919 8.6919 9.5420 9.5420 13.4308 13.4308 14.1679 14.1679 15.6767 15.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7504 PWs) bands (ev): -36.0422 -36.0422 2.6706 2.6706 3.8351 3.8351 4.0057 4.0057 4.1504 4.1504 4.3962 4.3962 4.5022 4.5022 4.6616 4.6616 4.8300 4.8300 5.0297 5.0297 5.0888 5.0888 5.1582 5.1582 7.6488 7.6488 7.6864 7.6864 10.4387 10.4387 12.4952 12.4952 15.7046 15.7046 16.2109 16.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7508 PWs) bands (ev): -36.0422 -36.0422 2.8853 2.8853 3.8373 3.8373 3.8999 3.8999 4.0570 4.0570 4.3910 4.3910 4.5794 4.5794 4.7597 4.7597 4.8190 4.8190 5.0767 5.0767 5.1575 5.1575 6.1479 6.1479 7.0048 7.0048 7.3481 7.3481 8.5381 8.5381 13.3827 13.3827 15.1879 15.1879 15.6395 15.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6476 ev ! total energy = -188.57956154 Ry Harris-Foulkes estimate = -188.57956154 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -39.01712275 Ry hartree contribution = 42.68474412 Ry xc contribution = -50.88413208 Ry ewald contribution = -141.36299550 Ry smearing contrib. (-TS) = -0.00005533 Ry convergence has been achieved in 7 iterations Writing output data file LiAlAg2.save init_run : 2.35s CPU 2.47s WALL ( 1 calls) electrons : 43.79s CPU 44.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.71s CPU 37.26s WALL ( 8 calls) sum_band : 6.55s CPU 6.64s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.52s CPU 0.53s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 748 calls) cegterg : 34.46s CPU 34.82s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 352 calls) addusdens : 0.34s CPU 0.35s WALL ( 8 calls) Called by *egterg: h_psi : 27.79s CPU 28.11s WALL ( 1503 calls) s_psi : 0.98s CPU 0.92s WALL ( 1503 calls) g_psi : 0.07s CPU 0.06s WALL ( 1107 calls) cdiaghg : 4.87s CPU 4.97s WALL ( 1415 calls) cegterg:over : 0.81s CPU 0.79s WALL ( 1107 calls) cegterg:upda : 0.78s CPU 0.82s WALL ( 1107 calls) cegterg:last : 0.20s CPU 0.24s WALL ( 352 calls) cdiaghg:chol : 0.32s CPU 0.31s WALL ( 1415 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 1415 calls) cdiaghg:para : 0.25s CPU 0.30s WALL ( 2830 calls) Called by h_psi: h_psi:vloc : 25.60s CPU 25.84s WALL ( 1503 calls) h_psi:vnl : 2.10s CPU 2.20s WALL ( 1503 calls) add_vuspsi : 1.01s CPU 1.08s WALL ( 1503 calls) General routines calbec : 1.37s CPU 1.42s WALL ( 1855 calls) fft : 0.06s CPU 0.05s WALL ( 154 calls) fftw : 28.46s CPU 28.81s WALL ( 169120 calls) Parallel routines fft_scatter : 9.43s CPU 9.41s WALL ( 169274 calls) PWSCF : 50.14s CPU 52.12s WALL This run was terminated on: 14:39:15 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=