Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 16:37:19 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 20 12 3 742 316 52 Max 21 13 5 753 338 60 Sum 745 433 139 26933 11849 2009 bravais-lattice index = 14 lattice parameter (alat) = 5.8052 a.u. unit-cell volume = 272.5112 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.805238 celldm(2)= 1.000000 celldm(3)= 1.608398 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.608398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621736 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 O 6.00 15.99940 O( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1243473), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2486946), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1243473), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2486946), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1243473), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2486946), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1243473), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2486946), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1243473), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2486946), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1243473), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2486946), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1243473), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2486946), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1243473), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2486946), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1243473), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2486946), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1243473), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2486946), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1243473), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2486946), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1243473), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2486946), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1243473), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2486946), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1243473), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2486946), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1243473), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2486946), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1243473), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2486946), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1243473), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2486946), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1243473), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2486946), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1243473), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2486946), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 26933 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 11849 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 36) NL pseudopotentials 0.06 Mb ( 45, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 751) G-vector shells 0.00 Mb ( 386) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 90, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 82, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99920, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 4.7 secs total energy = -200.49580700 Ry Harris-Foulkes estimate = -200.85889741 Ry estimated scf accuracy < 0.45366500 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.8 total cpu time spent up to now is 7.3 secs total energy = -200.36667205 Ry Harris-Foulkes estimate = -201.20917838 Ry estimated scf accuracy < 2.47062744 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.3 total cpu time spent up to now is 9.7 secs total energy = -200.78003904 Ry Harris-Foulkes estimate = -200.78793158 Ry estimated scf accuracy < 0.02108686 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 2.3 total cpu time spent up to now is 11.6 secs total energy = -200.78177258 Ry Harris-Foulkes estimate = -200.78325138 Ry estimated scf accuracy < 0.00299076 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.7 total cpu time spent up to now is 14.3 secs total energy = -200.78281251 Ry Harris-Foulkes estimate = -200.78310182 Ry estimated scf accuracy < 0.00092643 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.2 total cpu time spent up to now is 15.9 secs total energy = -200.78279113 Ry Harris-Foulkes estimate = -200.78289468 Ry estimated scf accuracy < 0.00026294 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.9 total cpu time spent up to now is 17.7 secs total energy = -200.78281653 Ry Harris-Foulkes estimate = -200.78282417 Ry estimated scf accuracy < 0.00001657 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.2 secs total energy = -200.78282453 Ry Harris-Foulkes estimate = -200.78282461 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.5 total cpu time spent up to now is 21.8 secs total energy = -200.78282451 Ry Harris-Foulkes estimate = -200.78282455 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1473 PWs) bands (ev): -7.1765 -7.1765 4.8293 4.8293 6.0506 6.0506 6.2012 6.2012 7.7024 7.7024 7.7723 7.7723 7.7726 7.7726 8.2831 8.2831 8.3216 8.3216 8.4497 8.4497 8.7126 8.7126 8.7431 8.7431 9.9280 9.9280 12.1260 12.1260 12.1488 12.1488 16.6691 16.6691 18.1700 18.1700 27.1004 27.1004 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 0.1243 ( 1472 PWs) bands (ev): -7.1687 -7.1687 4.7416 4.7416 6.0024 6.0024 6.1395 6.1395 7.5825 7.5825 7.7264 7.7264 7.8968 7.8968 8.1821 8.1821 8.4204 8.4204 8.5527 8.5527 8.8353 8.8353 8.8499 8.8499 10.3307 10.3307 11.9992 11.9992 12.0278 12.0278 15.0772 15.0772 20.0231 20.0231 27.3647 27.3647 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 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2487 ( 1496 PWs) bands (ev): -7.1561 -7.1561 4.6093 4.6093 5.9318 5.9318 6.0528 6.0528 7.3828 7.3828 7.6437 7.6437 8.0362 8.0362 8.1429 8.1429 8.7091 8.7091 8.7998 8.7998 8.9208 8.9208 8.9446 8.9446 11.1643 11.1643 11.7775 11.7775 11.8200 11.8200 13.4299 13.4299 22.4263 22.4263 25.8546 25.8546 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 0.9999 0.9999 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1477 PWs) bands (ev): -7.1200 -7.1200 4.9918 4.9918 5.7617 5.7617 6.1428 6.1428 7.6562 7.6562 7.7288 7.7288 7.9727 7.9727 8.2266 8.2266 8.2713 8.2713 8.3942 8.3942 8.8942 8.8942 9.1315 9.1315 10.1489 10.1489 11.6784 11.6784 12.0971 12.0971 17.4060 17.4060 18.2824 18.2824 25.3657 25.3657 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 0.1283 0.1243 ( 1485 PWs) bands (ev): -7.1134 -7.1134 4.9121 4.9121 5.8089 5.8089 6.0514 6.0514 7.4912 7.4912 7.6935 7.6935 8.0108 8.0108 8.2644 8.2644 8.4026 8.4026 8.5484 8.5484 8.9399 8.9399 9.0463 9.0463 10.5881 10.5881 11.6443 11.6443 11.8812 11.8812 15.7190 15.7190 20.2984 20.2984 25.3062 25.3062 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 0.8598 0.8598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2487 ( 1498 PWs) bands (ev): -7.1031 -7.1031 4.8053 4.8053 5.8381 5.8381 6.0151 6.0151 7.4027 7.4027 7.5957 7.5957 7.9371 7.9371 8.1950 8.1950 8.6362 8.6362 8.7809 8.7809 8.9389 8.9389 9.0168 9.0168 11.3669 11.3669 11.5373 11.5373 11.7710 11.7710 14.1953 14.1953 22.6618 22.6618 25.8209 25.8209 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 0.2566-0.0000 ( 1479 PWs) bands (ev): -6.9765 -6.9765 5.2273 5.2273 5.3724 5.3724 6.0921 6.0921 7.2735 7.2735 7.6456 7.6456 8.0923 8.0923 8.2877 8.2877 8.4627 8.4627 8.6355 8.6355 9.1104 9.1104 9.9973 9.9973 10.6208 10.6208 11.0122 11.0122 11.9446 11.9446 18.5765 18.5765 18.9778 18.9778 22.3248 22.3248 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 0.0551 0.0551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1243 ( 1478 PWs) bands (ev): -6.9720 -6.9720 5.1401 5.1401 5.4368 5.4368 6.0102 6.0102 7.1603 7.1603 7.6224 7.6224 8.2623 8.2623 8.4283 8.4283 8.5993 8.5993 8.6558 8.6558 9.1108 9.1108 9.7439 9.7439 10.7981 10.7981 11.1520 11.1520 11.7454 11.7454 16.8904 16.8904 21.1008 21.1008 22.2605 22.2605 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 0.2566 0.2487 ( 1489 PWs) bands (ev): -6.9668 -6.9668 5.1545 5.1545 5.5169 5.5169 6.0315 6.0315 7.2615 7.2615 7.4988 7.4988 8.1036 8.1036 8.3963 8.3963 8.6816 8.6816 8.8074 8.8074 8.9322 8.9322 9.1542 9.1542 10.7118 10.7118 11.8154 11.8154 12.3289 12.3289 15.5364 15.5364 22.1753 22.1753 23.9500 23.9500 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1499 PWs) bands (ev): -6.8123 -6.8123 4.8774 4.8774 5.5904 5.5904 5.9673 5.9673 6.9094 6.9094 7.6580 7.6580 8.1525 8.1525 8.5799 8.5799 8.8817 8.8817 9.0116 9.0116 9.2815 9.2815 10.0909 10.0909 10.4777 10.4777 11.6469 11.6469 12.2608 12.2608 18.8765 18.8765 19.1596 19.1596 21.1025 21.1025 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 0.3849 0.1243 ( 1490 PWs) bands (ev): -6.8097 -6.8097 4.7976 4.7976 5.5877 5.5877 5.9495 5.9495 6.8884 6.8884 7.7607 7.7607 8.3879 8.3879 8.7297 8.7297 8.7921 8.7921 8.9892 8.9892 9.1903 9.1903 9.9941 9.9941 10.6587 10.6587 11.5847 11.5847 12.0496 12.0496 17.7611 17.7611 19.4874 19.4874 22.3269 22.3269 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 0.3849 0.2487 ( 1475 PWs) bands (ev): -6.8091 -6.8091 4.8844 4.8844 5.5656 5.5656 6.0388 6.0388 7.1008 7.1008 7.7636 7.7636 8.3615 8.3615 8.6171 8.6171 8.7568 8.7568 8.9379 8.9379 9.0512 9.0512 9.3230 9.3230 10.3527 10.3527 11.8476 11.8476 13.2198 13.2198 16.8826 16.8826 19.3879 19.3879 22.8417 22.8417 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 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1491 PWs) bands (ev): -6.7047 -6.7047 4.7088 4.7088 5.6018 5.6018 5.8655 5.8655 6.7047 6.7047 7.6895 7.6895 8.2203 8.2203 8.9736 8.9736 9.1598 9.1598 9.2678 9.2678 9.5536 9.5536 9.9012 9.9012 10.4392 10.4392 11.3263 11.3263 14.1292 14.1292 16.5766 16.5766 19.5164 19.5164 21.8865 21.8865 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 0.5132 0.1243 ( 1488 PWs) bands (ev): -6.7041 -6.7041 4.6456 4.6456 5.5738 5.5738 5.9085 5.9085 6.8017 6.8017 7.9652 7.9652 8.2031 8.2031 8.9664 8.9664 9.0532 9.0532 9.1333 9.1333 9.4037 9.4037 9.7749 9.7749 10.6207 10.6207 11.4942 11.4942 13.8030 13.8030 16.6229 16.6229 19.4230 19.4230 21.2687 21.2687 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 0.5132 0.2487 ( 1486 PWs) bands (ev): -6.7052 -6.7052 4.6495 4.6495 5.5364 5.5364 6.0354 6.0354 7.0578 7.0578 7.9959 7.9959 8.4531 8.4531 8.5981 8.5981 8.8811 8.8811 9.1011 9.1011 9.2860 9.2860 9.4966 9.4966 10.3481 10.3481 11.8595 11.8595 14.1262 14.1262 17.1804 17.1804 18.2807 18.2807 20.9088 20.9088 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 0.9679 0.9679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1481 PWs) bands (ev): -7.0201 -7.0201 5.2544 5.2544 5.3965 5.3965 6.0939 6.0939 7.4641 7.4641 7.6422 7.6422 7.9984 7.9984 8.2439 8.2439 8.3132 8.3132 8.6165 8.6165 8.9833 8.9833 9.9710 9.9710 10.4335 10.4335 11.1031 11.1031 11.9769 11.9769 18.4943 18.4943 18.5363 18.5363 23.7048 23.7049 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 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1243 ( 1479 PWs) bands (ev): -7.0158 -7.0158 5.1929 5.1929 5.5012 5.5012 6.0489 6.0489 7.3817 7.3817 7.6682 7.6682 7.9816 7.9816 8.2477 8.2477 8.4164 8.4164 8.6097 8.6097 8.9958 8.9958 9.4930 9.4930 10.8313 10.8313 11.3423 11.3423 12.0023 12.0023 16.5294 16.5294 20.7784 20.7784 23.8355 23.8355 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2487 ( 1500 PWs) bands (ev): -7.0088 -7.0088 5.1342 5.1342 5.6262 5.6262 5.9967 5.9967 7.3948 7.3948 7.5497 7.5497 7.8878 7.8878 8.2291 8.2291 8.5497 8.5497 8.7822 8.7822 8.9348 8.9348 9.1724 9.1724 10.9041 10.9041 11.5771 11.5771 12.5280 12.5280 15.0642 15.0642 22.9756 22.9756 24.5106 24.5106 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 = 0.1111 0.3208-0.0000 ( 1487 PWs) bands (ev): -6.8665 -6.8665 5.0415 5.0415 5.5563 5.5563 5.9884 5.9884 7.1492 7.1492 7.5115 7.5115 8.0545 8.0545 8.4288 8.4288 8.5665 8.5665 8.9456 8.9456 9.1330 9.1330 10.4094 10.4094 10.6499 10.6499 11.5531 11.5531 11.6947 11.6947 18.8723 18.8723 19.9816 19.9816 21.1979 21.1979 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 = 0.1111 0.3208 0.1243 ( 1483 PWs) bands (ev): -6.8639 -6.8639 5.0393 5.0393 5.5612 5.5612 5.9176 5.9176 7.0894 7.0894 7.6149 7.6149 8.2141 8.2141 8.4419 8.4419 8.6663 8.6663 8.8866 8.8866 9.0900 9.0900 10.2113 10.2113 10.5816 10.5816 11.2717 11.2717 12.2128 12.2128 17.5806 17.5806 20.8070 20.8070 22.0033 22.0033 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 = 0.1111 0.3208 0.2487 ( 1486 PWs) bands (ev): -6.8615 -6.8615 5.1696 5.1696 5.5466 5.5466 5.8858 5.8858 7.2572 7.2572 7.6037 7.6037 8.1292 8.1292 8.3768 8.3768 8.6806 8.6806 8.8858 8.8858 9.0998 9.0998 9.3810 9.3810 10.5952 10.5952 11.4341 11.4341 13.2654 13.2654 16.3880 16.3880 20.9260 20.9260 23.5258 23.5259 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 = 0.1111 0.4491-0.0000 ( 1486 PWs) bands (ev): -6.7311 -6.7311 4.8459 4.8459 5.6297 5.6297 5.8644 5.8644 6.8993 6.8993 7.5977 7.5977 8.0596 8.0596 8.7178 8.7178 8.9400 8.9400 9.1446 9.1446 9.3944 9.3944 10.0789 10.0789 10.8048 10.8048 11.2335 11.2335 13.4289 13.4289 18.0868 18.0868 19.3950 19.3950 21.8659 21.8659 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 = 0.1111 0.4491 0.1243 ( 1481 PWs) bands (ev): -6.7297 -6.7297 4.7807 4.7807 5.6321 5.6321 5.8288 5.8288 6.9474 6.9474 7.7741 7.7741 8.1924 8.1924 8.7188 8.7188 8.8791 8.8791 9.1256 9.1256 9.3346 9.3346 10.0207 10.0207 10.8716 10.8716 11.1516 11.1516 13.3267 13.3267 17.7661 17.7661 19.1671 19.1671 22.1417 22.1417 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 = 0.1111 0.4491 0.2487 ( 1482 PWs) bands (ev): -6.7299 -6.7299 4.8223 4.8223 5.6039 5.6039 5.8460 5.8460 7.2108 7.2108 7.8490 7.8490 8.2528 8.2528 8.5054 8.5054 8.7725 8.7725 9.1876 9.1876 9.3595 9.3595 9.5210 9.5210 10.4758 10.4758 11.4541 11.4541 14.0187 14.0187 17.7415 17.7415 18.3642 18.3642 21.8581 21.8581 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 = 0.1111 0.5774-0.0000 ( 1476 PWs) bands (ev): -6.6775 -6.6775 4.7880 4.7880 5.6407 5.6407 5.7751 5.7751 6.8062 6.8062 7.6391 7.6391 8.1147 8.1147 8.8522 8.8522 9.0931 9.0931 9.2606 9.2606 9.5424 9.5424 9.9776 9.9776 10.8527 10.8527 10.9932 10.9932 15.2873 15.2873 15.9676 15.9676 19.7865 19.7865 21.7157 21.7157 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 = 0.1111 0.5774 0.1243 ( 1481 PWs) bands (ev): -6.6777 -6.6777 4.7618 4.7618 5.6082 5.6082 5.8063 5.8063 6.9551 6.9551 7.8221 7.8221 8.0806 8.0806 8.6581 8.6581 9.0837 9.0837 9.2418 9.2418 9.4605 9.4605 9.8733 9.8733 10.7422 10.7422 11.2049 11.2049 15.2546 15.2546 15.9850 15.9850 20.0494 20.0494 20.6438 20.6438 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 = 0.1111 0.5774 0.2487 ( 1477 PWs) bands (ev): -6.6780 -6.6780 4.7262 4.7262 5.5776 5.5776 5.8307 5.8307 7.2536 7.2536 8.0348 8.0348 8.1930 8.1930 8.3625 8.3625 9.0456 9.0456 9.1453 9.1453 9.3424 9.3424 9.6523 9.6523 10.5783 10.5783 11.5106 11.5106 14.7995 14.7995 16.8556 16.8556 19.0067 19.0067 20.4413 20.4413 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 = 0.2222 0.3849-0.0000 ( 1490 PWs) bands (ev): -6.7421 -6.7421 4.9772 4.9772 5.6099 5.6099 5.8983 5.8983 7.2355 7.2355 7.2899 7.2899 7.8504 7.8504 8.6335 8.6335 8.8280 8.8280 9.0759 9.0759 9.3304 9.3304 10.1612 10.1612 11.0375 11.0375 11.2029 11.2029 13.1428 13.1428 19.3491 19.3491 20.1027 20.1027 20.4408 20.4408 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 = 0.2222 0.3849 0.1243 ( 1479 PWs) bands (ev): -6.7415 -6.7415 5.0173 5.0173 5.6068 5.6068 5.8105 5.8105 7.2584 7.2584 7.4568 7.4568 7.9362 7.9362 8.4913 8.4913 8.8201 8.8201 9.0234 9.0234 9.4071 9.4071 10.2464 10.2464 10.5775 10.5775 11.1584 11.1584 13.6493 13.6493 18.3521 18.3521 19.8881 19.8881 20.9951 20.9951 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 = 0.2222 0.3849 0.2487 ( 1475 PWs) bands (ev): -6.7405 -6.7405 5.1071 5.1071 5.5384 5.5384 5.7133 5.7133 7.4364 7.4364 7.6499 7.6499 8.0333 8.0333 8.3134 8.3134 8.7992 8.7992 9.0885 9.0885 9.3897 9.3897 9.8326 9.8326 10.4340 10.4340 11.1488 11.1488 14.3192 14.3192 17.5194 17.5194 19.6818 19.6818 20.8695 20.8695 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 = 0.2222 0.5132-0.0000 ( 1475 PWs) bands (ev): -6.6614 -6.6614 5.0113 5.0113 5.5419 5.5419 5.8297 5.8297 7.1120 7.1120 7.4783 7.4783 7.7491 7.7491 8.7722 8.7722 9.0157 9.0157 9.1718 9.1718 9.4587 9.4587 10.0188 10.0188 10.5160 10.5160 11.4993 11.4993 15.2394 15.2394 17.6488 17.6488 19.9541 19.9541 20.1815 20.1815 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 = 0.2222 0.5132 0.1243 ( 1476 PWs) bands (ev): -6.6608 -6.6608 4.9603 4.9603 5.5146 5.5146 5.7848 5.7848 7.2076 7.2076 7.6214 7.6214 7.8813 7.8813 8.6968 8.6968 8.8999 8.8999 9.1974 9.1974 9.4974 9.4974 10.0347 10.0347 10.5179 10.5179 11.3781 11.3781 15.1107 15.1107 17.5693 17.5693 19.4147 19.4147 20.3767 20.3767 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 = 0.2222 0.5132 0.2487 ( 1478 PWs) bands (ev): -6.6601 -6.6601 4.9316 4.9316 5.4347 5.4347 5.7377 5.7377 7.4771 7.4771 7.8072 7.8072 8.0618 8.0618 8.4486 8.4486 8.8300 8.8300 9.1915 9.1915 9.4976 9.4976 9.9411 9.9411 10.6657 10.6657 11.1362 11.1362 15.0381 15.0381 17.5036 17.5036 19.0951 19.0951 20.2731 20.2731 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 = 0.3333 0.5774-0.0000 ( 1464 PWs) bands (ev): -6.6344 -6.6344 5.2512 5.2512 5.3101 5.3101 5.8855 5.8855 7.2683 7.2683 7.4287 7.4287 7.5663 7.5663 8.8355 8.8355 9.0653 9.0653 9.1408 9.1408 9.4417 9.4417 10.0405 10.0405 10.1088 10.1088 11.8130 11.8130 17.4364 17.4364 17.4844 17.4844 17.6314 17.6314 20.9486 20.9490 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1243 ( 1467 PWs) bands (ev): -6.6336 -6.6336 5.1895 5.1895 5.2502 5.2502 5.8494 5.8494 7.3660 7.3660 7.5566 7.5566 7.7387 7.7387 8.7522 8.7522 8.9914 8.9914 9.0855 9.0855 9.5463 9.5463 10.0643 10.0643 10.1461 10.1461 11.6794 11.6794 16.9249 16.9249 17.0012 17.0012 18.0686 18.0686 20.9510 20.9513 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 = 0.3333 0.5774 0.2487 ( 1473 PWs) bands (ev): -6.6324 -6.6324 5.1003 5.1003 5.1630 5.1630 5.7941 5.7941 7.5667 7.5667 7.7791 7.7791 8.0619 8.0619 8.4996 8.4996 8.9320 8.9320 8.9387 8.9387 9.6926 9.6926 10.1212 10.1212 10.2354 10.2354 11.4639 11.4639 16.2384 16.2384 16.3218 16.3218 19.0220 19.0220 20.9536 20.9544 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 0.1283-0.1243 ( 1485 PWs) bands (ev): -7.1138 -7.1138 4.9190 4.9190 5.7861 5.7861 6.1567 6.1567 7.5714 7.5714 7.7066 7.7066 7.8803 7.8803 8.1603 8.1603 8.3464 8.3464 8.5096 8.5096 8.9144 8.9144 9.0827 9.0827 10.6466 10.6466 11.5466 11.5466 12.1257 12.1257 15.6687 15.6687 20.2601 20.2601 25.9319 25.9319 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 0.1283-0.2487 ( 1498 PWs) bands (ev): -7.1033 -7.1033 4.8119 4.8119 5.8198 5.8198 6.0704 6.0704 7.4320 7.4320 7.6142 7.6142 7.8937 7.8937 8.1296 8.1296 8.6165 8.6165 8.7372 8.7372 8.9016 8.9016 9.0683 9.0683 11.0925 11.0925 11.8101 11.8101 11.9371 11.9371 14.1043 14.1043 22.6509 22.6509 25.7036 25.7036 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 0.9991 0.9991 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1243 ( 1478 PWs) bands (ev): -6.9741 -6.9741 5.3142 5.3142 5.4017 5.4017 6.1750 6.1750 7.4252 7.4252 7.6194 7.6194 7.7630 7.7630 8.1362 8.1362 8.5105 8.5105 8.5952 8.5952 9.0818 9.0818 9.4295 9.4295 10.5328 10.5328 12.0167 12.0167 12.1390 12.1390 16.7448 16.7448 20.8748 20.8748 22.8949 22.8949 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2487 ( 1489 PWs) bands (ev): -6.9681 -6.9681 5.2430 5.2430 5.5228 5.5228 6.1315 6.1315 7.4060 7.4060 7.5135 7.5135 7.7776 7.7776 8.2064 8.2064 8.6239 8.6239 8.6822 8.6822 8.9640 8.9640 9.1745 9.1745 10.5255 10.5255 12.0475 12.0475 12.8915 12.8915 15.2625 15.2625 23.0208 23.0208 23.2115 23.2115 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 0.3849-0.1243 ( 1490 PWs) bands (ev): -6.8133 -6.8133 5.0335 5.0335 5.5712 5.5712 6.0726 6.0726 7.1568 7.1568 7.5886 7.5886 7.8513 7.8513 8.3860 8.3860 8.8591 8.8591 8.9720 8.9720 9.2582 9.2582 9.6075 9.6075 10.1553 10.1553 11.9340 11.9340 13.4278 13.4278 17.4838 17.4838 20.0090 20.0090 21.9070 21.9070 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 0.1125 0.1125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2487 ( 1475 PWs) bands (ev): -6.8113 -6.8113 5.0369 5.0369 5.5600 5.5600 6.1244 6.1244 7.2848 7.2848 7.6604 7.6604 7.9761 7.9761 8.3333 8.3333 8.8034 8.8034 8.9098 8.9098 9.0629 9.0629 9.2595 9.2595 10.2014 10.2014 12.0439 12.0439 14.0641 14.0641 16.4136 16.4136 19.9294 19.9294 22.3870 22.3870 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 0.5132-0.1243 ( 1488 PWs) bands (ev): -6.7061 -6.7061 4.7527 4.7527 5.5718 5.5718 5.9508 5.9508 6.9032 6.9032 7.7619 7.7619 8.0710 8.0710 8.7595 8.7595 9.0829 9.0829 9.2419 9.2419 9.4958 9.4958 9.9164 9.9164 9.9858 9.9858 11.6436 11.6436 14.9656 14.9656 16.0591 16.0591 19.7417 19.7417 20.8699 20.8699 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 0.5132-0.2487 ( 1486 PWs) bands (ev): -6.7064 -6.7064 4.7144 4.7144 5.5351 5.5351 6.0672 6.0672 7.1339 7.1339 7.9145 7.9145 8.2713 8.2713 8.4715 8.4715 8.9773 8.9773 9.1163 9.1163 9.3001 9.3001 9.5341 9.5341 10.1120 10.1120 11.9376 11.9376 14.7551 14.7551 16.6997 16.6997 18.6518 18.6518 20.6327 20.6327 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 0.0886 0.0886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1243 ( 1483 PWs) bands (ev): -6.8657 -6.8657 5.1873 5.1873 5.5447 5.5447 5.9698 5.9698 7.3125 7.3125 7.5344 7.5344 7.9154 7.9154 8.1801 8.1801 8.6261 8.6261 8.8835 8.8835 9.1799 9.1799 9.8485 9.8485 10.3699 10.3699 11.7384 11.7384 12.7350 12.7350 17.4728 17.4728 21.2002 21.2002 21.8548 21.8548 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 =-0.1111 0.3208-0.2487 ( 1486 PWs) bands (ev): -6.8626 -6.8626 5.2885 5.2885 5.5320 5.5320 5.8946 5.8946 7.4089 7.4089 7.5695 7.5695 7.9446 7.9446 8.1868 8.1868 8.6562 8.6562 8.8752 8.8752 9.1267 9.1267 9.3028 9.3028 10.4533 10.4533 11.6799 11.6799 13.6289 13.6289 16.1818 16.1818 21.4816 21.4816 22.8545 22.8545 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 =-0.1111 0.4491-0.1243 ( 1481 PWs) bands (ev): -6.7320 -6.7320 4.9350 4.9350 5.6095 5.6095 5.8906 5.8906 7.1231 7.1231 7.5728 7.5728 7.9976 7.9976 8.4221 8.4221 8.9457 8.9457 9.0943 9.0943 9.4492 9.4492 10.0384 10.0384 10.2153 10.2153 11.5017 11.5017 14.2684 14.2684 17.4289 17.4289 19.5591 19.5591 21.9097 21.9097 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 =-0.1111 0.4491-0.2487 ( 1482 PWs) bands (ev): -6.7313 -6.7313 4.9242 4.9242 5.5947 5.5947 5.8622 5.8622 7.3653 7.3653 7.7627 7.7627 8.0705 8.0705 8.3424 8.3424 8.8802 8.8802 9.0422 9.0422 9.2783 9.2783 9.6454 9.6454 10.2386 10.2386 11.6464 11.6464 14.6212 14.6212 17.1046 17.1046 19.0001 19.0001 21.5323 21.5323 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 =-0.2222 0.5132-0.1243 ( 1476 PWs) bands (ev): -6.6612 -6.6612 5.0031 5.0031 5.4848 5.4848 5.8111 5.8111 7.2639 7.2639 7.5363 7.5363 7.8724 7.8724 8.6074 8.6074 8.9600 8.9600 9.1561 9.1561 9.5112 9.5112 9.9984 9.9984 10.5983 10.5983 11.3020 11.3020 15.4443 15.4443 17.2900 17.2900 19.5653 19.5653 20.4456 20.4456 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 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 =-0.2222 0.5132-0.2487 ( 1478 PWs) bands (ev): -6.6604 -6.6604 4.9635 4.9635 5.4111 5.4111 5.7464 5.7464 7.5428 7.5428 7.7468 7.7468 8.0566 8.0566 8.4000 8.4000 8.8686 8.8686 9.1736 9.1736 9.4246 9.4246 9.9871 9.9871 10.6537 10.6537 11.1387 11.1387 15.2353 15.2353 17.2633 17.2633 19.3938 19.3938 20.1937 20.1937 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 the Fermi energy is 11.9059 ev ! total energy = -200.78282453 Ry Harris-Foulkes estimate = -200.78282453 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.32735325 Ry hartree contribution = 40.36066342 Ry xc contribution = -52.24843105 Ry ewald contribution = -167.56764827 Ry smearing contrib. (-TS) = -0.00005538 Ry convergence has been achieved in 10 iterations Writing output data file Ag2O.save init_run : 0.74s CPU 0.82s WALL ( 1 calls) electrons : 20.86s CPU 21.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.66s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.35s CPU 17.90s WALL ( 10 calls) sum_band : 3.19s CPU 3.23s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.30s CPU 0.31s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1050 calls) cegterg : 16.80s CPU 17.22s WALL ( 500 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.04s WALL ( 500 calls) addusdens : 0.12s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 9.87s CPU 10.28s WALL ( 1918 calls) s_psi : 0.44s CPU 0.46s WALL ( 1918 calls) g_psi : 0.02s CPU 0.02s WALL ( 1368 calls) cdiaghg : 6.01s CPU 5.89s WALL ( 1868 calls) cegterg:over : 0.36s CPU 0.37s WALL ( 1368 calls) cegterg:upda : 0.20s CPU 0.26s WALL ( 1368 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 500 calls) cdiaghg:chol : 0.26s CPU 0.30s WALL ( 1868 calls) cdiaghg:inve : 0.17s CPU 0.12s WALL ( 1868 calls) cdiaghg:para : 0.34s CPU 0.38s WALL ( 3736 calls) Called by h_psi: h_psi:vloc : 8.73s CPU 9.10s WALL ( 1918 calls) h_psi:vnl : 1.14s CPU 1.17s WALL ( 1918 calls) add_vuspsi : 0.54s CPU 0.61s WALL ( 1918 calls) General routines calbec : 0.77s CPU 0.74s WALL ( 2418 calls) fft : 0.06s CPU 0.04s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 9.77s CPU 10.27s WALL ( 223968 calls) interpolate : 0.03s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 4.64s CPU 4.84s WALL ( 224377 calls) PWSCF : 23.79s CPU 25.69s WALL This run was terminated on: 16:37:45 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=