Program PWSCF v.5.1.1 starts on 26Aug2015 at 2: 2:57 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 424 424 71 Max 21 21 7 427 427 75 Sum 979 979 301 20395 20395 3479 bravais-lattice index = 14 lattice parameter (alat) = 8.8846 a.u. unit-cell volume = 495.9130 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.884647 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ag read from file: /home/autes/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 I 7.00 126.90450 I( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 120, 26) NL pseudopotentials 0.06 Mb ( 60, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 426) G-vector shells 0.00 Mb ( 177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 120, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99952, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 61.9 secs per-process dynamical memory: 28.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 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 = 1.65E-04, avg # of iterations = 2.2 total cpu time spent up to now is 72.4 secs total energy = -117.71783298 Ry Harris-Foulkes estimate = -117.72756521 Ry estimated scf accuracy < 0.02518951 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.8 secs total energy = -117.72122602 Ry Harris-Foulkes estimate = -117.72136313 Ry estimated scf accuracy < 0.00227067 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.4 total cpu time spent up to now is 78.9 secs total energy = -117.72139005 Ry Harris-Foulkes estimate = -117.72133894 Ry estimated scf accuracy < 0.00074956 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 2.2 total cpu time spent up to now is 81.6 secs total energy = -117.72143960 Ry Harris-Foulkes estimate = -117.72143715 Ry estimated scf accuracy < 0.00002040 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.2 total cpu time spent up to now is 85.2 secs total energy = -117.72144807 Ry Harris-Foulkes estimate = -117.72144737 Ry estimated scf accuracy < 0.00000225 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.0 secs total energy = -117.72144814 Ry Harris-Foulkes estimate = -117.72144842 Ry estimated scf accuracy < 0.00000095 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 91.2 secs total energy = -117.72144829 Ry Harris-Foulkes estimate = -117.72144849 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 94.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -8.7971 -8.7971 -0.3151 -0.3151 -0.2036 -0.2036 -0.2036 -0.2036 0.9024 0.9024 0.9024 0.9024 3.2308 3.2308 3.8615 3.8615 3.8615 3.8615 4.9682 4.9682 9.3217 9.3217 9.5878 9.5878 9.5878 9.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2649 PWs) bands (ev): -8.7542 -8.7542 -0.3254 -0.3254 -0.2049 -0.1763 -0.1763 -0.1571 0.8694 0.8798 0.8798 0.9565 2.8185 2.8185 3.4064 3.4064 3.7018 3.7559 5.6712 5.6712 9.2261 9.2261 9.6241 9.6241 9.7863 9.7956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2623 PWs) bands (ev): -8.6549 -8.6549 -0.3449 -0.3449 -0.1676 -0.1032 -0.0675 -0.0675 0.8202 0.8202 0.8926 1.0137 1.8802 1.8802 3.0911 3.0911 3.4056 3.4788 6.3023 6.3023 9.5367 9.5367 9.8849 9.8849 10.0378 10.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2596 PWs) bands (ev): -8.5721 -8.5721 -0.3208 -0.3208 -0.1209 -0.0910 0.0970 0.0970 0.6828 0.6828 0.9766 1.0357 1.2493 1.2493 2.8916 2.8916 3.1976 3.2335 6.4121 6.4121 9.9060 9.9060 10.0215 10.0260 10.5043 10.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2649 PWs) bands (ev): -8.7542 -8.7542 -0.3254 -0.3254 -0.2049 -0.1763 -0.1763 -0.1571 0.8694 0.8798 0.8798 0.9565 2.8185 2.8185 3.4064 3.4064 3.7018 3.7559 5.6712 5.6712 9.2261 9.2261 9.6241 9.6241 9.7863 9.7956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2633 PWs) bands (ev): -8.7399 -8.7399 -0.3375 -0.3375 -0.2051 -0.2051 -0.1241 -0.1241 0.8501 0.8501 0.9390 0.9390 2.8330 2.8330 3.2580 3.2580 3.5291 3.5291 5.9484 5.9484 8.7878 8.7878 9.9305 9.9305 10.0378 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2617 PWs) bands (ev): -8.6598 -8.6589 -0.3825 -0.3450 -0.1666 -0.1436 -0.0576 -0.0136 0.7949 0.8478 0.9108 1.0032 2.1320 2.1702 2.8757 2.9724 3.2041 3.2701 6.6219 6.6858 8.6516 8.6610 10.1389 10.1486 10.4021 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2609 PWs) bands (ev): -8.5715 -8.5694 -0.3481 -0.3065 -0.1222 -0.0562 0.0259 0.1348 0.7115 0.7891 0.9496 1.0447 1.3840 1.4158 2.6437 2.7481 2.9288 2.9929 6.8733 6.9769 9.2244 9.2684 10.1416 10.2253 10.4473 10.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2606 PWs) bands (ev): -8.5437 -8.5409 -0.2980 -0.2732 -0.0863 -0.0773 0.1644 0.1893 0.6092 0.6558 1.0128 1.0318 1.1470 1.2318 2.5132 2.6059 2.9453 2.9576 6.8906 7.0080 9.4404 9.4717 10.2752 10.2874 10.6065 10.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2613 PWs) bands (ev): -8.5990 -8.5969 -0.3456 -0.2957 -0.1312 -0.0703 -0.0285 0.0380 0.7615 0.7926 0.9265 1.0368 1.5793 1.6484 2.5571 2.6888 3.1831 3.2338 6.8176 6.9412 9.5106 9.6271 9.7630 9.8200 10.1599 10.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2623 PWs) bands (ev): -8.6928 -8.6919 -0.3615 -0.3139 -0.1885 -0.1492 -0.1167 -0.0818 0.8247 0.8697 0.8744 0.9935 2.3125 2.3907 2.9129 3.0624 3.4902 3.5397 6.3105 6.3821 9.0182 9.0876 9.8316 9.8551 9.9877 10.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2623 PWs) bands (ev): -8.6549 -8.6549 -0.3449 -0.3449 -0.1676 -0.1032 -0.0675 -0.0675 0.8202 0.8202 0.8926 1.0137 1.8802 1.8802 3.0911 3.0911 3.4056 3.4788 6.3023 6.3023 9.5367 9.5367 9.8849 9.8849 10.0378 10.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2617 PWs) bands (ev): -8.6598 -8.6589 -0.3825 -0.3450 -0.1666 -0.1436 -0.0576 -0.0136 0.7949 0.8478 0.9108 1.0032 2.1320 2.1702 2.8757 2.9724 3.2041 3.2701 6.6219 6.6858 8.6516 8.6610 10.1389 10.1487 10.4021 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2638 PWs) bands (ev): -8.6079 -8.6079 -0.4306 -0.4306 -0.1062 -0.1062 0.0766 0.0766 0.7933 0.7933 0.9932 0.9932 2.1021 2.1021 2.5294 2.5294 2.8631 2.8631 7.1535 7.1535 7.9161 7.9161 11.0127 11.0127 11.1723 11.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2608 PWs) bands (ev): -8.5389 -8.5367 -0.4320 -0.4007 -0.0628 -0.0114 0.1242 0.2555 0.7179 0.8762 0.9728 1.0646 1.5618 1.5911 2.2117 2.3167 2.5493 2.5836 7.4121 7.4949 8.0623 8.1068 10.5667 10.6552 11.5172 11.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2615 PWs) bands (ev): -8.5046 -8.5006 -0.3156 -0.3003 -0.0571 0.0280 0.2461 0.3613 0.6646 0.6837 1.0330 1.0519 1.1553 1.2578 1.9941 2.0957 2.5466 2.5704 7.4929 7.6142 8.7589 8.9195 10.6329 10.8606 11.2332 11.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2606 PWs) bands (ev): -8.5319 -8.5279 -0.2720 -0.2581 -0.0669 -0.0448 0.1721 0.1885 0.6279 0.7204 0.9866 1.0435 1.2747 1.4756 1.9595 2.1402 2.8349 2.8864 7.4347 7.6225 9.1885 9.3226 10.0237 10.2794 10.7309 10.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2613 PWs) bands (ev): -8.5990 -8.5969 -0.3456 -0.2957 -0.1312 -0.0703 -0.0285 0.0380 0.7615 0.7926 0.9265 1.0368 1.5793 1.6484 2.5571 2.6888 3.1831 3.2338 6.8176 6.9412 9.5106 9.6271 9.7630 9.8200 10.1599 10.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2596 PWs) bands (ev): -8.5721 -8.5721 -0.3208 -0.3208 -0.1209 -0.0910 0.0970 0.0970 0.6828 0.6828 0.9766 1.0357 1.2493 1.2493 2.8916 2.8916 3.1976 3.2335 6.4121 6.4121 9.9060 9.9060 10.0215 10.0260 10.5043 10.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2609 PWs) bands (ev): -8.5715 -8.5694 -0.3481 -0.3065 -0.1222 -0.0562 0.0259 0.1348 0.7115 0.7891 0.9496 1.0447 1.3840 1.4158 2.6437 2.7481 2.9288 2.9929 6.8733 6.9769 9.2244 9.2684 10.1416 10.2253 10.4473 10.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2608 PWs) bands (ev): -8.5389 -8.5367 -0.4320 -0.4007 -0.0628 -0.0114 0.1242 0.2555 0.7179 0.8762 0.9728 1.0646 1.5618 1.5911 2.2117 2.3167 2.5493 2.5836 7.4121 7.4949 8.0623 8.1068 10.5667 10.6552 11.5172 11.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2618 PWs) bands (ev): -8.4982 -8.4982 -0.4898 -0.4898 0.0192 0.0192 0.3085 0.3085 0.8033 0.8033 1.1067 1.1067 1.5001 1.5001 1.9657 1.9657 2.3593 2.3593 7.4661 7.4661 7.4947 7.4947 11.6207 11.6207 12.6558 12.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2618 PWs) bands (ev): -8.4839 -8.4811 -0.4431 -0.4209 0.0084 0.0703 0.2563 0.4513 0.6850 0.9302 1.1282 1.1596 1.2086 1.2636 1.8639 1.9164 2.2814 2.3014 7.4941 7.5292 7.8888 7.9853 11.5318 11.5442 12.3756 12.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2615 PWs) bands (ev): -8.5046 -8.5006 -0.3156 -0.3003 -0.0571 0.0280 0.2461 0.3613 0.6646 0.6837 1.0330 1.0519 1.1553 1.2578 1.9941 2.0957 2.5466 2.5704 7.4929 7.6142 8.7589 8.9195 10.6329 10.8606 11.2332 11.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2606 PWs) bands (ev): -8.5437 -8.5409 -0.2980 -0.2732 -0.0863 -0.0773 0.1644 0.1893 0.6092 0.6558 1.0128 1.0318 1.1470 1.2318 2.5132 2.6059 2.9453 2.9576 6.8906 7.0080 9.4404 9.4717 10.2752 10.2874 10.6065 10.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2617 PWs) bands (ev): -8.6598 -8.6589 -0.3825 -0.3450 -0.1666 -0.1436 -0.0576 -0.0136 0.7949 0.8478 0.9108 1.0032 2.1320 2.1702 2.8757 2.9724 3.2041 3.2701 6.6219 6.6858 8.6516 8.6610 10.1389 10.1486 10.4021 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2623 PWs) bands (ev): -8.6928 -8.6919 -0.3615 -0.3139 -0.1885 -0.1492 -0.1167 -0.0818 0.8247 0.8697 0.8744 0.9935 2.3125 2.3907 2.9129 3.0624 3.4902 3.5397 6.3105 6.3821 9.0182 9.0876 9.8316 9.8551 9.9877 10.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2615 PWs) bands (ev): -8.5848 -8.5825 -0.3822 -0.3307 -0.1156 -0.0722 0.0046 0.1234 0.7356 0.8546 0.9234 1.0407 1.6918 1.8121 2.2919 2.5424 2.8686 3.0174 7.2224 7.3863 8.5780 8.6502 9.8492 9.9225 10.9737 11.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2607 PWs) bands (ev): -8.5234 -8.5196 -0.2912 -0.2690 -0.0946 -0.0096 0.1292 0.2987 0.6173 0.7595 0.9975 1.0595 1.2086 1.3522 2.0867 2.2758 2.6021 2.7388 7.4925 7.6993 9.0498 9.1095 9.8098 9.9086 11.2680 11.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2609 PWs) bands (ev): -8.5715 -8.5694 -0.3481 -0.3065 -0.1222 -0.0562 0.0259 0.1348 0.7115 0.7891 0.9496 1.0447 1.3840 1.4158 2.6437 2.7481 2.9288 2.9929 6.8733 6.9769 9.2244 9.2684 10.1416 10.2253 10.4473 10.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2613 PWs) bands (ev): -8.5990 -8.5969 -0.3456 -0.2957 -0.1312 -0.0703 -0.0285 0.0380 0.7615 0.7926 0.9265 1.0368 1.5793 1.6484 2.5571 2.6888 3.1831 3.2338 6.8176 6.9412 9.5106 9.6271 9.7630 9.8200 10.1599 10.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2615 PWs) bands (ev): -8.5848 -8.5825 -0.3822 -0.3307 -0.1156 -0.0722 0.0046 0.1234 0.7356 0.8546 0.9234 1.0407 1.6918 1.8121 2.2919 2.5424 2.8686 3.0174 7.2224 7.3863 8.5780 8.6502 9.8492 9.9225 10.9737 11.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2608 PWs) bands (ev): -8.5389 -8.5367 -0.4320 -0.4007 -0.0628 -0.0114 0.1242 0.2555 0.7179 0.8762 0.9728 1.0646 1.5618 1.5911 2.2117 2.3167 2.5493 2.5836 7.4121 7.4949 8.0623 8.1068 10.5667 10.6552 11.5172 11.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2608 PWs) bands (ev): -8.4964 -8.4929 -0.3849 -0.3556 -0.0374 0.0716 0.1621 0.4195 0.6410 0.9477 0.9831 1.1232 1.2625 1.4070 1.8473 2.0602 2.2540 2.3986 7.7227 7.9488 8.1529 8.1863 10.5151 10.6034 11.8800 11.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2612 PWs) bands (ev): -8.4898 -8.4852 -0.2707 -0.2578 -0.0974 0.0795 0.2811 0.3215 0.6456 0.7717 1.0287 1.0814 1.1972 1.3094 1.7761 1.9121 2.3185 2.4111 7.8535 8.1035 8.8353 8.9555 10.1688 10.2815 11.0963 11.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2607 PWs) bands (ev): -8.5234 -8.5196 -0.2912 -0.2690 -0.0946 -0.0096 0.1292 0.2987 0.6173 0.7595 0.9975 1.0595 1.2086 1.3522 2.0867 2.2758 2.6021 2.7388 7.4925 7.6993 9.0498 9.1095 9.8098 9.9086 11.2680 11.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2606 PWs) bands (ev): -8.5437 -8.5409 -0.2980 -0.2732 -0.0863 -0.0773 0.1644 0.1893 0.6092 0.6558 1.0128 1.0318 1.1470 1.2318 2.5132 2.6059 2.9453 2.9576 6.8906 7.0080 9.4404 9.4717 10.2752 10.2874 10.6065 10.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2607 PWs) bands (ev): -8.5234 -8.5196 -0.2912 -0.2690 -0.0946 -0.0096 0.1292 0.2987 0.6173 0.7595 0.9975 1.0595 1.2086 1.3522 2.0867 2.2758 2.6021 2.7388 7.4925 7.6993 9.0498 9.1095 9.8098 9.9086 11.2680 11.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2608 PWs) bands (ev): -8.4964 -8.4929 -0.3849 -0.3556 -0.0374 0.0716 0.1621 0.4195 0.6410 0.9477 0.9831 1.1232 1.2625 1.4070 1.8473 2.0602 2.2540 2.3986 7.7227 7.9488 8.1529 8.1863 10.5151 10.6034 11.8800 11.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2618 PWs) bands (ev): -8.4839 -8.4811 -0.4431 -0.4209 0.0084 0.0703 0.2563 0.4513 0.6850 0.9302 1.1282 1.1596 1.2086 1.2636 1.8639 1.9164 2.2814 2.3014 7.4941 7.5292 7.8888 7.9853 11.5318 11.5443 12.3756 12.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2615 PWs) bands (ev): -8.5046 -8.5006 -0.3156 -0.3003 -0.0571 0.0280 0.2461 0.3613 0.6646 0.6837 1.0330 1.0519 1.1553 1.2578 1.9941 2.0957 2.5466 2.5704 7.4929 7.6142 8.7589 8.9195 10.6329 10.8606 11.2332 11.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2607 PWs) bands (ev): -8.5234 -8.5196 -0.2912 -0.2690 -0.0946 -0.0096 0.1292 0.2987 0.6173 0.7595 0.9975 1.0595 1.2086 1.3522 2.0867 2.2758 2.6021 2.7388 7.4925 7.6993 9.0498 9.1095 9.8098 9.9086 11.2680 11.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2606 PWs) bands (ev): -8.5319 -8.5279 -0.2720 -0.2581 -0.0669 -0.0448 0.1721 0.1885 0.6279 0.7204 0.9866 1.0435 1.2747 1.4756 1.9595 2.1402 2.8349 2.8864 7.4347 7.6225 9.1885 9.3226 10.0237 10.2794 10.7309 10.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2612 PWs) bands (ev): -8.4898 -8.4852 -0.2707 -0.2578 -0.0974 0.0795 0.2811 0.3215 0.6456 0.7717 1.0287 1.0814 1.1972 1.3094 1.7761 1.9121 2.3185 2.4111 7.8535 8.1035 8.8353 8.9555 10.1688 10.2815 11.0963 11.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6195 ev ! total energy = -117.72144836 Ry Harris-Foulkes estimate = -117.72144836 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.89613977 Ry hartree contribution = 32.15466296 Ry xc contribution = -38.11845783 Ry ewald contribution = -71.86151372 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AgI.save init_run : 3.59s CPU 20.90s WALL ( 1 calls) electrons : 29.52s CPU 32.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 2.50s WALL ( 1 calls) potinit : 0.35s CPU 2.20s WALL ( 1 calls) Called by electrons: c_bands : 23.71s CPU 24.30s WALL ( 9 calls) sum_band : 4.07s CPU 4.93s WALL ( 9 calls) v_of_rho : 0.30s CPU 1.37s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.30s CPU 0.90s WALL ( 9 calls) newd : 0.99s CPU 1.35s WALL ( 9 calls) mix_rho : 0.53s CPU 1.45s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 836 calls) cegterg : 22.15s CPU 22.25s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.42s WALL ( 396 calls) addusdens : 0.30s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 14.86s CPU 15.88s WALL ( 1408 calls) s_psi : 1.16s CPU 1.22s WALL ( 1408 calls) g_psi : 0.01s CPU 0.03s WALL ( 968 calls) cdiaghg : 3.44s CPU 3.81s WALL ( 1320 calls) cegterg:over : 1.37s CPU 1.07s WALL ( 968 calls) cegterg:upda : 0.04s CPU 0.21s WALL ( 968 calls) cegterg:last : 0.02s CPU 0.10s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 12.60s CPU 13.02s WALL ( 1408 calls) h_psi:vnl : 2.24s CPU 2.83s WALL ( 1408 calls) add_vuspsi : 0.47s CPU 0.90s WALL ( 1408 calls) General routines calbec : 2.36s CPU 2.26s WALL ( 1804 calls) fft : 0.66s CPU 1.77s WALL ( 173 calls) fftw : 14.52s CPU 14.90s WALL ( 124604 calls) Parallel routines fft_scatter : 10.60s CPU 10.75s WALL ( 124777 calls) PWSCF : 0m40.09s CPU 1m39.06s WALL This run was terminated on: 2: 4:34 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=