Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:47:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 61 61 17 1874 1874 278 Max 62 62 18 1878 1878 282 Sum 2197 2197 613 67529 67529 10081 bravais-lattice index = 14 lattice parameter (alat) = 8.7818 a.u. unit-cell volume = 478.8827 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.781757 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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 In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 488, 38) NL pseudopotentials 0.36 Mb ( 244, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 488, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.98745, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 6.4 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 = 1.35E-04, avg # of iterations = 4.8 total cpu time spent up to now is 24.1 secs total energy = -254.26163418 Ry Harris-Foulkes estimate = -254.29970149 Ry estimated scf accuracy < 0.05193789 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.7 total cpu time spent up to now is 32.9 secs total energy = -254.27170780 Ry Harris-Foulkes estimate = -254.29533338 Ry estimated scf accuracy < 0.04313642 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 40.4 secs total energy = -254.28164800 Ry Harris-Foulkes estimate = -254.28363279 Ry estimated scf accuracy < 0.00409718 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.7 total cpu time spent up to now is 48.9 secs total energy = -254.28273925 Ry Harris-Foulkes estimate = -254.28283825 Ry estimated scf accuracy < 0.00023173 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 2.9 total cpu time spent up to now is 57.2 secs total energy = -254.28278500 Ry Harris-Foulkes estimate = -254.28278467 Ry estimated scf accuracy < 0.00000133 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 3.9 total cpu time spent up to now is 66.9 secs total energy = -254.28278575 Ry Harris-Foulkes estimate = -254.28278579 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 2.1 total cpu time spent up to now is 74.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -38.5913 -38.5913 -38.4188 -38.4188 -7.0929 -7.0929 -7.0929 -7.0929 -6.2655 -6.2655 -6.2319 -6.2319 -6.2319 -6.2319 0.1226 0.1226 2.4954 2.4954 2.4954 2.4954 2.8807 2.8807 3.1908 3.1908 3.1908 3.1908 10.6546 10.6546 10.9884 10.9884 10.9884 10.9884 11.1488 11.1488 11.3168 11.3168 11.3168 11.3168 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8456 PWs) bands (ev): -38.5912 -38.5912 -38.4189 -38.4189 -7.0944 -7.0913 -7.0913 -7.0907 -6.2639 -6.2639 -6.2323 -6.2323 -6.2321 -6.2272 0.2901 0.2901 2.4897 2.5149 2.5149 2.5223 2.9022 2.9022 3.1680 3.1680 3.1801 3.2154 8.5913 8.5913 10.0432 10.0432 10.2271 10.2392 11.4178 11.4178 11.9362 11.9362 12.1029 12.1231 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8429 PWs) bands (ev): -38.5908 -38.5908 -38.4192 -38.4192 -7.0941 -7.0895 -7.0878 -7.0878 -6.2603 -6.2603 -6.2331 -6.2331 -6.2277 -6.2216 0.7291 0.7291 2.4986 2.5400 2.6088 2.6088 2.9589 2.9589 3.1431 3.1431 3.2049 3.2502 6.3335 6.3335 9.4451 9.4451 9.6614 9.6762 11.1548 11.1548 11.4413 11.4413 11.5051 11.5057 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8466 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0922 -7.0902 -7.0851 -7.0851 -6.2576 -6.2576 -6.2337 -6.2337 -6.2220 -6.2192 1.1543 1.1543 2.5103 2.5284 2.8494 2.8494 2.9766 2.9766 3.2558 3.2758 3.3578 3.3578 4.5626 4.5626 9.1458 9.1458 9.4122 9.4196 10.9303 10.9330 10.9385 10.9385 11.0235 11.0235 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 0.0000 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 ( 8456 PWs) bands (ev): -38.5912 -38.5912 -38.4189 -38.4189 -7.0944 -7.0913 -7.0913 -7.0907 -6.2639 -6.2639 -6.2323 -6.2323 -6.2321 -6.2272 0.2901 0.2901 2.4897 2.5149 2.5149 2.5223 2.9022 2.9022 3.1680 3.1680 3.1801 3.2154 8.5913 8.5913 10.0432 10.0432 10.2271 10.2392 11.4178 11.4178 11.9362 11.9362 12.1029 12.1231 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8452 PWs) bands (ev): -38.5911 -38.5911 -38.4190 -38.4190 -7.0931 -7.0931 -7.0901 -7.0901 -6.2634 -6.2634 -6.2328 -6.2328 -6.2284 -6.2284 0.3476 0.3476 2.4943 2.4944 2.5368 2.5368 2.9089 2.9089 3.1576 3.1576 3.2053 3.2053 9.0613 9.0613 9.1389 9.1389 9.5043 9.5043 10.9907 10.9907 11.8429 11.8429 12.8395 12.8395 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8444 PWs) bands (ev): -38.5908 -38.5908 -38.4192 -38.4192 -7.0935 -7.0902 -7.0879 -7.0878 -6.2606 -6.2605 -6.2324 -6.2323 -6.2272 -6.2230 0.7028 0.7076 2.4989 2.5322 2.5671 2.6102 2.9567 2.9573 3.1183 3.1664 3.2018 3.2488 7.0682 7.0700 8.4370 8.4400 8.9655 8.9790 11.0266 11.0316 11.8686 11.8717 12.8139 12.8266 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8460 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0922 -7.0896 -7.0856 -7.0846 -6.2576 -6.2573 -6.2333 -6.2318 -6.2227 -6.2199 1.1551 1.1733 2.5149 2.5617 2.6861 2.8300 2.9901 3.0003 3.1554 3.2222 3.3266 3.3418 5.1682 5.1784 8.1596 8.1665 8.3275 8.3375 10.7877 10.7890 12.3005 12.3176 12.4342 12.4526 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8449 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0911 -7.0903 -7.0851 -7.0833 -6.2565 -6.2562 -6.2337 -6.2316 -6.2210 -6.2196 1.3043 1.3309 2.5351 2.5395 2.8012 2.9253 2.9880 3.0211 3.2275 3.2487 3.5541 3.6561 4.3212 4.3332 7.7210 7.7240 8.6030 8.6097 10.7895 10.7913 11.8482 11.8532 12.5301 12.5588 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 0.0057 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8439 PWs) bands (ev): -38.5906 -38.5906 -38.4194 -38.4194 -7.0931 -7.0893 -7.0864 -7.0855 -6.2583 -6.2582 -6.2330 -6.2321 -6.2253 -6.2202 1.0089 1.0240 2.5208 2.5534 2.6359 2.7316 2.9910 2.9943 3.1252 3.1708 3.2445 3.3071 5.7697 5.7851 7.6341 7.6436 9.3994 9.4139 10.9876 10.9949 11.7207 11.7283 12.8044 12.8408 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 0.7726 0.6279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8430 PWs) bands (ev): -38.5909 -38.5909 -38.4191 -38.4191 -7.0942 -7.0899 -7.0894 -7.0887 -6.2617 -6.2615 -6.2328 -6.2320 -6.2298 -6.2239 0.5514 0.5553 2.5003 2.5320 2.5434 2.5680 2.9351 2.9429 3.1300 3.1503 3.1920 3.2423 7.6761 7.6936 8.1380 8.1592 10.4277 10.4505 11.2931 11.3054 11.9309 11.9334 12.0997 12.1231 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 0.1344 0.0411 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 ( 8429 PWs) bands (ev): -38.5908 -38.5908 -38.4192 -38.4192 -7.0941 -7.0895 -7.0878 -7.0878 -6.2603 -6.2603 -6.2331 -6.2331 -6.2277 -6.2216 0.7291 0.7291 2.4986 2.5400 2.6088 2.6088 2.9589 2.9589 3.1431 3.1431 3.2049 3.2502 6.3335 6.3335 9.4451 9.4451 9.6614 9.6762 11.1548 11.1548 11.4413 11.4413 11.5051 11.5057 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8444 PWs) bands (ev): -38.5908 -38.5908 -38.4192 -38.4192 -7.0935 -7.0902 -7.0879 -7.0878 -6.2606 -6.2605 -6.2324 -6.2323 -6.2272 -6.2230 0.7028 0.7076 2.4989 2.5322 2.5671 2.6102 2.9567 2.9573 3.1183 3.1664 3.2018 3.2488 7.0682 7.0700 8.4370 8.4400 8.9655 8.9790 11.0266 11.0316 11.8686 11.8717 12.8139 12.8266 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8452 PWs) bands (ev): -38.5906 -38.5906 -38.4194 -38.4194 -7.0909 -7.0909 -7.0865 -7.0865 -6.2592 -6.2592 -6.2316 -6.2316 -6.2226 -6.2226 0.9599 0.9599 2.4981 2.4981 2.6532 2.6532 2.9816 2.9816 3.1637 3.1637 3.2475 3.2475 7.2100 7.2100 7.6055 7.6055 7.6431 7.6431 10.6009 10.6009 10.8535 10.8535 14.1636 14.1642 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 0.9653 0.9653 0.6372 0.6372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8450 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0902 -7.0890 -7.0855 -7.0840 -6.2573 -6.2564 -6.2325 -6.2295 -6.2201 -6.2199 1.3390 1.3627 2.4998 2.5504 2.6762 2.8430 3.0101 3.0348 3.1580 3.2487 3.3641 3.3823 5.7229 5.7440 6.9458 6.9565 7.2839 7.2893 10.5317 10.5391 11.4287 11.4324 14.2688 14.2786 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8460 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0897 -7.0891 -7.0853 -7.0816 -6.2558 -6.2544 -6.2333 -6.2272 -6.2221 -6.2184 1.5228 1.5733 2.5291 2.6300 2.6963 2.9524 3.0057 3.1029 3.1948 3.2562 3.7259 3.8338 4.5892 4.6555 6.2615 6.2848 7.5230 7.5282 10.5434 10.5450 12.9796 12.9860 13.7941 13.8003 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8464 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0915 -7.0888 -7.0856 -7.0824 -6.2560 -6.2553 -6.2331 -6.2289 -6.2238 -6.2190 1.3704 1.4128 2.5566 2.5872 2.6838 2.8972 3.0063 3.0704 3.1733 3.2239 3.3829 3.5153 5.2503 5.3308 6.1514 6.2005 8.2954 8.3055 10.7081 10.7113 13.3136 13.3282 13.8440 13.8559 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8439 PWs) bands (ev): -38.5906 -38.5906 -38.4194 -38.4194 -7.0931 -7.0893 -7.0864 -7.0855 -6.2583 -6.2582 -6.2330 -6.2321 -6.2253 -6.2202 1.0089 1.0240 2.5208 2.5534 2.6359 2.7316 2.9910 2.9943 3.1252 3.1708 3.2445 3.3071 5.7697 5.7851 7.6341 7.6436 9.3994 9.4139 10.9876 10.9949 11.7207 11.7283 12.8044 12.8408 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 0.7726 0.6279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8466 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0922 -7.0902 -7.0851 -7.0851 -6.2576 -6.2576 -6.2337 -6.2337 -6.2220 -6.2192 1.1543 1.1543 2.5103 2.5284 2.8494 2.8494 2.9766 2.9766 3.2558 3.2758 3.3578 3.3578 4.5626 4.5626 9.1458 9.1458 9.4122 9.4196 10.9303 10.9330 10.9385 10.9385 11.0235 11.0235 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 0.0000 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 ( 8460 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0922 -7.0896 -7.0856 -7.0846 -6.2576 -6.2573 -6.2333 -6.2318 -6.2227 -6.2199 1.1551 1.1733 2.5149 2.5617 2.6861 2.8300 2.9901 3.0003 3.1554 3.2222 3.3266 3.3418 5.1682 5.1784 8.1596 8.1665 8.3275 8.3375 10.7877 10.7890 12.3005 12.3175 12.4342 12.4526 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8450 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0902 -7.0890 -7.0855 -7.0840 -6.2573 -6.2564 -6.2325 -6.2295 -6.2201 -6.2199 1.3390 1.3627 2.4998 2.5504 2.6762 2.8430 3.0101 3.0348 3.1580 3.2487 3.3641 3.3823 5.7229 5.7440 6.9458 6.9565 7.2839 7.2893 10.5317 10.5391 11.4287 11.4324 14.2688 14.2786 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8436 PWs) bands (ev): -38.5902 -38.5902 -38.4197 -38.4197 -7.0881 -7.0881 -7.0845 -7.0845 -6.2561 -6.2561 -6.2308 -6.2308 -6.2172 -6.2172 1.5910 1.5910 2.4799 2.4799 2.8899 2.8899 3.0274 3.0274 3.2768 3.2768 3.5371 3.5371 5.1755 5.1755 6.7300 6.7300 6.7836 6.7836 10.2352 10.2352 10.6300 10.6300 15.8874 15.8874 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8454 PWs) bands (ev): -38.5902 -38.5902 -38.4198 -38.4198 -7.0885 -7.0875 -7.0858 -7.0821 -6.2560 -6.2545 -6.2326 -6.2276 -6.2193 -6.2162 1.6564 1.6977 2.4875 2.5426 2.8096 2.9822 3.0186 3.0968 3.2408 3.2950 3.8565 3.9275 4.5970 4.6555 6.1950 6.2177 6.8484 6.8489 10.3702 10.3789 11.2850 11.2911 15.7757 15.7974 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8460 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0897 -7.0891 -7.0853 -7.0816 -6.2558 -6.2544 -6.2333 -6.2272 -6.2221 -6.2184 1.5228 1.5733 2.5291 2.6300 2.6963 2.9524 3.0057 3.1029 3.1948 3.2562 3.7259 3.8338 4.5892 4.6555 6.2615 6.2848 7.5230 7.5282 10.5434 10.5450 12.9796 12.9860 13.7941 13.8003 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8449 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0911 -7.0903 -7.0851 -7.0833 -6.2565 -6.2562 -6.2337 -6.2316 -6.2210 -6.2196 1.3043 1.3309 2.5351 2.5395 2.8012 2.9253 2.9880 3.0211 3.2275 3.2487 3.5541 3.6561 4.3212 4.3332 7.7210 7.7240 8.6030 8.6097 10.7895 10.7913 11.8482 11.8532 12.5301 12.5588 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 0.0057 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8444 PWs) bands (ev): -38.5908 -38.5908 -38.4192 -38.4192 -7.0935 -7.0902 -7.0879 -7.0878 -6.2606 -6.2605 -6.2324 -6.2323 -6.2272 -6.2230 0.7028 0.7076 2.4989 2.5322 2.5671 2.6102 2.9567 2.9573 3.1183 3.1664 3.2018 3.2488 7.0682 7.0700 8.4370 8.4400 8.9655 8.9790 11.0266 11.0316 11.8686 11.8717 12.8139 12.8268 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8430 PWs) bands (ev): -38.5909 -38.5909 -38.4191 -38.4191 -7.0942 -7.0899 -7.0894 -7.0887 -6.2617 -6.2615 -6.2328 -6.2320 -6.2298 -6.2239 0.5514 0.5553 2.5003 2.5320 2.5434 2.5680 2.9351 2.9429 3.1300 3.1503 3.1920 3.2424 7.6761 7.6936 8.1380 8.1592 10.4277 10.4505 11.2931 11.3054 11.9309 11.9334 12.0997 12.1231 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 0.1344 0.0411 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 ( 8439 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0923 -7.0892 -7.0862 -7.0851 -6.2583 -6.2576 -6.2327 -6.2308 -6.2239 -6.2207 1.0824 1.1009 2.5222 2.5705 2.5941 2.7347 3.0051 3.0069 3.1047 3.1994 3.2553 3.3164 6.2602 6.2981 6.9696 7.0066 8.3034 8.3205 11.4270 11.4494 11.7542 11.7762 12.5591 12.6162 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8475 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0908 -7.0891 -7.0854 -7.0823 -6.2564 -6.2548 -6.2333 -6.2288 -6.2215 -6.2198 1.4173 1.4611 2.5549 2.5841 2.6966 2.9188 3.0054 3.0745 3.1847 3.2267 3.5044 3.6131 4.8630 4.9090 6.6602 6.6847 7.6381 7.6480 11.3856 11.3929 12.0941 12.1250 13.4288 13.4599 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 0.7165 0.5503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8460 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0922 -7.0896 -7.0856 -7.0846 -6.2576 -6.2573 -6.2333 -6.2318 -6.2227 -6.2199 1.1551 1.1733 2.5149 2.5617 2.6861 2.8300 2.9901 3.0003 3.1554 3.2222 3.3266 3.3418 5.1682 5.1784 8.1596 8.1665 8.3275 8.3375 10.7877 10.7890 12.3005 12.3176 12.4342 12.4526 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8439 PWs) bands (ev): -38.5906 -38.5906 -38.4194 -38.4194 -7.0931 -7.0893 -7.0864 -7.0855 -6.2583 -6.2582 -6.2330 -6.2321 -6.2253 -6.2202 1.0089 1.0240 2.5208 2.5534 2.6359 2.7316 2.9910 2.9943 3.1252 3.1708 3.2445 3.3071 5.7697 5.7851 7.6341 7.6436 9.3994 9.4139 10.9876 10.9949 11.7207 11.7283 12.8044 12.8408 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 0.7726 0.6279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8439 PWs) bands (ev): -38.5905 -38.5905 -38.4195 -38.4195 -7.0923 -7.0892 -7.0862 -7.0851 -6.2583 -6.2576 -6.2327 -6.2308 -6.2239 -6.2207 1.0824 1.1009 2.5222 2.5705 2.5941 2.7347 3.0051 3.0069 3.1047 3.1994 3.2553 3.3164 6.2602 6.2981 6.9696 7.0066 8.3034 8.3205 11.4270 11.4494 11.7542 11.7762 12.5591 12.6162 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8450 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0902 -7.0890 -7.0855 -7.0840 -6.2573 -6.2564 -6.2325 -6.2295 -6.2201 -6.2199 1.3390 1.3627 2.4998 2.5504 2.6762 2.8430 3.0101 3.0348 3.1580 3.2487 3.3641 3.3823 5.7229 5.7440 6.9458 6.9565 7.2839 7.2893 10.5317 10.5391 11.4287 11.4324 14.2687 14.2786 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8445 PWs) bands (ev): -38.5902 -38.5902 -38.4197 -38.4197 -7.0893 -7.0880 -7.0858 -7.0818 -6.2564 -6.2541 -6.2330 -6.2268 -6.2204 -6.2181 1.5760 1.6263 2.5250 2.5804 2.7166 2.9410 3.0420 3.0947 3.1929 3.2687 3.6455 3.7371 4.9806 5.0384 6.3174 6.3792 6.6846 6.7256 11.0776 11.1021 11.5361 11.5581 14.0214 14.0587 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8456 PWs) bands (ev): -38.5902 -38.5902 -38.4198 -38.4198 -7.0898 -7.0879 -7.0859 -7.0808 -6.2560 -6.2531 -6.2333 -6.2242 -6.2231 -6.2190 1.6015 1.6667 2.5708 2.6439 2.6722 2.9528 3.0142 3.1303 3.2127 3.2419 3.8988 4.0004 4.6111 4.7216 5.9068 5.9621 6.8484 6.8648 11.3717 11.3769 12.8140 12.8230 13.5631 13.6143 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8475 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0908 -7.0891 -7.0854 -7.0823 -6.2564 -6.2548 -6.2333 -6.2288 -6.2215 -6.2198 1.4173 1.4611 2.5549 2.5841 2.6966 2.9188 3.0054 3.0745 3.1847 3.2267 3.5044 3.6131 4.8630 4.9090 6.6602 6.6847 7.6381 7.6480 11.3856 11.3929 12.0941 12.1250 13.4288 13.4599 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 0.7165 0.5503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8449 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0911 -7.0903 -7.0851 -7.0833 -6.2565 -6.2562 -6.2337 -6.2316 -6.2210 -6.2196 1.3043 1.3309 2.5351 2.5395 2.8012 2.9253 2.9880 3.0211 3.2275 3.2487 3.5541 3.6561 4.3212 4.3332 7.7210 7.7240 8.6030 8.6097 10.7895 10.7913 11.8482 11.8532 12.5301 12.5588 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 0.0057 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8475 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0908 -7.0891 -7.0854 -7.0823 -6.2564 -6.2548 -6.2333 -6.2288 -6.2215 -6.2198 1.4173 1.4611 2.5549 2.5841 2.6966 2.9188 3.0054 3.0745 3.1847 3.2267 3.5044 3.6131 4.8630 4.9090 6.6602 6.6847 7.6381 7.6480 11.3856 11.3929 12.0941 12.1250 13.4288 13.4599 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 0.7165 0.5503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8445 PWs) bands (ev): -38.5902 -38.5902 -38.4197 -38.4197 -7.0893 -7.0880 -7.0858 -7.0818 -6.2564 -6.2541 -6.2330 -6.2268 -6.2204 -6.2181 1.5760 1.6263 2.5250 2.5804 2.7166 2.9410 3.0420 3.0947 3.1929 3.2687 3.6455 3.7371 4.9806 5.0384 6.3174 6.3792 6.6846 6.7256 11.0776 11.1021 11.5361 11.5581 14.0214 14.0587 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8454 PWs) bands (ev): -38.5902 -38.5902 -38.4198 -38.4198 -7.0885 -7.0875 -7.0858 -7.0821 -6.2560 -6.2545 -6.2326 -6.2276 -6.2193 -6.2162 1.6564 1.6977 2.4875 2.5426 2.8096 2.9822 3.0186 3.0968 3.2408 3.2950 3.8565 3.9275 4.5970 4.6555 6.1950 6.2177 6.8484 6.8489 10.3702 10.3789 11.2850 11.2911 15.7757 15.7974 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8460 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0897 -7.0891 -7.0853 -7.0816 -6.2558 -6.2544 -6.2333 -6.2272 -6.2221 -6.2184 1.5228 1.5733 2.5291 2.6300 2.6963 2.9524 3.0057 3.1029 3.1948 3.2562 3.7259 3.8338 4.5892 4.6555 6.2615 6.2848 7.5230 7.5282 10.5434 10.5450 12.9796 12.9860 13.7941 13.8004 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8475 PWs) bands (ev): -38.5903 -38.5903 -38.4197 -38.4197 -7.0908 -7.0891 -7.0854 -7.0823 -6.2564 -6.2548 -6.2333 -6.2288 -6.2215 -6.2198 1.4173 1.4611 2.5549 2.5841 2.6966 2.9188 3.0054 3.0745 3.1847 3.2267 3.5044 3.6131 4.8630 4.9090 6.6602 6.6847 7.6381 7.6480 11.3856 11.3929 12.0941 12.1250 13.4288 13.4599 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 0.7165 0.5503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8464 PWs) bands (ev): -38.5904 -38.5904 -38.4196 -38.4196 -7.0915 -7.0888 -7.0856 -7.0824 -6.2560 -6.2553 -6.2331 -6.2289 -6.2238 -6.2190 1.3704 1.4128 2.5566 2.5872 2.6838 2.8972 3.0063 3.0704 3.1733 3.2239 3.3829 3.5153 5.2503 5.3308 6.1514 6.2005 8.2954 8.3055 10.7081 10.7113 13.3136 13.3282 13.8438 13.8560 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8456 PWs) bands (ev): -38.5902 -38.5902 -38.4198 -38.4198 -7.0898 -7.0879 -7.0859 -7.0808 -6.2560 -6.2531 -6.2333 -6.2242 -6.2231 -6.2190 1.6015 1.6667 2.5708 2.6439 2.6722 2.9528 3.0142 3.1303 3.2127 3.2419 3.8988 4.0004 4.6111 4.7216 5.9068 5.9621 6.8484 6.8648 11.3716 11.3769 12.8140 12.8230 13.5630 13.6145 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6507 ev ! total energy = -254.28278577 Ry Harris-Foulkes estimate = -254.28278577 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.65466493 Ry hartree contribution = 62.43951344 Ry xc contribution = -75.79853507 Ry ewald contribution = -155.26878314 Ry smearing contrib. (-TS) = -0.00031608 Ry convergence has been achieved in 7 iterations Writing output data file Li2InAg.save init_run : 7.35s CPU 3.84s WALL ( 1 calls) electrons : 130.96s CPU 67.97s WALL ( 1 calls) Called by init_run: wfcinit : 6.38s CPU 3.29s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 108.93s CPU 56.30s WALL ( 8 calls) sum_band : 20.36s CPU 10.68s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.65s CPU 0.97s WALL ( 8 calls) mix_rho : 0.07s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.25s WALL ( 748 calls) cegterg : 104.78s CPU 54.19s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.68s CPU 1.34s WALL ( 352 calls) addusdens : 0.89s CPU 0.60s WALL ( 8 calls) Called by *egterg: h_psi : 81.56s CPU 42.30s WALL ( 1508 calls) s_psi : 2.90s CPU 1.49s WALL ( 1508 calls) g_psi : 0.13s CPU 0.07s WALL ( 1112 calls) cdiaghg : 17.25s CPU 8.72s WALL ( 1420 calls) cegterg:over : 2.92s CPU 1.48s WALL ( 1112 calls) cegterg:upda : 2.58s CPU 1.38s WALL ( 1112 calls) cegterg:last : 0.79s CPU 0.39s WALL ( 352 calls) cdiaghg:chol : 1.01s CPU 0.50s WALL ( 1420 calls) cdiaghg:inve : 0.48s CPU 0.21s WALL ( 1420 calls) cdiaghg:para : 0.84s CPU 0.47s WALL ( 2840 calls) Called by h_psi: h_psi:vloc : 75.08s CPU 39.06s WALL ( 1508 calls) h_psi:vnl : 6.23s CPU 3.14s WALL ( 1508 calls) add_vuspsi : 3.42s CPU 1.70s WALL ( 1508 calls) General routines calbec : 3.64s CPU 1.88s WALL ( 1860 calls) fft : 0.30s CPU 0.14s WALL ( 154 calls) fftw : 85.90s CPU 44.70s WALL ( 177464 calls) Parallel routines fft_scatter : 38.86s CPU 20.35s WALL ( 177618 calls) PWSCF : 2m23.30s CPU 1m18.76s WALL This run was terminated on: 20:49: 4 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=