Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:13:30 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 18 10 3 1474 642 107 Max 19 11 4 1495 665 124 Sum 649 379 121 53149 23403 4107 bravais-lattice index = 14 lattice parameter (alat) = 5.4110 a.u. unit-cell volume = 539.1017 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 5.411041 celldm(2)= 1.000000 celldm(3)= 3.929140 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 3.929140 ) 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 0.254509 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0848362), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0848362), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0848362), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0848362), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0848362), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0848362), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0848362), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0848362), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0848362), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0848362), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0848362), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0848362), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0848362), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0848362), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0848362), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0848362), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0848362), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0848362), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0848362), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 53149 G-vectors FFT dimensions: ( 32, 32, 125) Smooth grid: 23403 G-vectors FFT dimensions: ( 24, 24, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 186, 62) NL pseudopotentials 0.27 Mb ( 93, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1478) G-vector shells 0.01 Mb ( 696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 186, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 51.99467, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 7.1 secs total energy = -307.71162366 Ry Harris-Foulkes estimate = -309.07103318 Ry estimated scf accuracy < 1.81646935 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.9 secs total energy = -308.18743445 Ry Harris-Foulkes estimate = -309.40868842 Ry estimated scf accuracy < 2.60437421 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.1 secs total energy = -308.62415096 Ry Harris-Foulkes estimate = -308.66812376 Ry estimated scf accuracy < 0.13126370 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 4.3 total cpu time spent up to now is 20.2 secs total energy = -308.74561912 Ry Harris-Foulkes estimate = -308.75742371 Ry estimated scf accuracy < 0.02297376 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 4.1 total cpu time spent up to now is 24.4 secs total energy = -308.75235447 Ry Harris-Foulkes estimate = -308.75476279 Ry estimated scf accuracy < 0.00616842 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.9 total cpu time spent up to now is 27.2 secs total energy = -308.75230293 Ry Harris-Foulkes estimate = -308.75291287 Ry estimated scf accuracy < 0.00097456 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 5.1 total cpu time spent up to now is 32.8 secs total energy = -308.75296548 Ry Harris-Foulkes estimate = -308.75323819 Ry estimated scf accuracy < 0.00080151 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.3 secs total energy = -308.75299420 Ry Harris-Foulkes estimate = -308.75301601 Ry estimated scf accuracy < 0.00016734 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 38.8 secs total energy = -308.75301106 Ry Harris-Foulkes estimate = -308.75302287 Ry estimated scf accuracy < 0.00003896 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -308.75301133 Ry Harris-Foulkes estimate = -308.75301366 Ry estimated scf accuracy < 0.00001036 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 45.3 secs total energy = -308.75301392 Ry Harris-Foulkes estimate = -308.75301412 Ry estimated scf accuracy < 0.00000055 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.4 total cpu time spent up to now is 48.4 secs total energy = -308.75301398 Ry Harris-Foulkes estimate = -308.75301399 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2909 PWs) bands (ev): -10.0497 -10.0497 -9.8931 -9.8931 -7.6119 -7.6119 -7.2915 -7.2915 2.9432 2.9432 4.7740 4.7740 5.3887 5.3887 5.5622 5.5622 5.9084 5.9084 6.6855 6.6855 6.7261 6.7261 7.0377 7.0377 7.1585 7.1585 7.2271 7.2271 7.4480 7.4480 7.4734 7.4734 7.4979 7.4979 7.5787 7.5787 7.5798 7.5798 8.0197 8.0197 8.6804 8.6804 8.7109 8.7109 9.0776 9.0776 9.2718 9.2718 9.7832 9.7832 9.9192 9.9192 13.8256 13.8256 15.4732 15.4732 15.7337 15.7337 17.1628 17.1628 18.9056 18.9056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 ( 2914 PWs) bands (ev): -10.0135 -10.0135 -9.9355 -9.9355 -7.5298 -7.5298 -7.3699 -7.3699 3.2312 3.2312 4.0032 4.0032 5.5359 5.5359 5.5577 5.5577 6.6271 6.6271 6.7596 6.7596 6.7938 6.7938 6.9576 6.9576 6.9802 6.9802 7.1661 7.1661 7.2199 7.2199 7.5790 7.5790 7.5793 7.5793 7.6060 7.6060 7.8239 7.8239 7.9045 7.9045 8.3189 8.3189 8.3908 8.3908 9.3751 9.3751 9.5257 9.5257 9.6737 9.6737 9.8119 9.8119 14.0871 14.0871 14.7359 14.7359 16.5001 16.5001 17.0576 17.0576 18.8578 18.8578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.0000 ( 2897 PWs) bands (ev): -9.8990 -9.8990 -9.7405 -9.7405 -7.5658 -7.5658 -7.2504 -7.2504 3.0271 3.0271 4.8604 4.8604 5.4114 5.4114 5.7174 5.7174 5.8118 5.8118 5.9854 5.9854 6.5971 6.5971 6.8120 6.8120 7.0542 7.0542 7.1267 7.1267 7.3006 7.3006 7.3226 7.3226 7.5268 7.5268 7.6535 7.6535 7.7067 7.7067 8.2506 8.2506 8.3114 8.3114 8.6724 8.6724 9.0065 9.0065 9.1626 9.1626 9.6264 9.6264 9.8634 9.8634 14.0492 14.0492 15.3737 15.3737 16.4322 16.4322 17.5853 17.5853 19.4096 19.4096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283 0.0848 ( 2906 PWs) bands (ev): -9.8625 -9.8625 -9.7835 -9.7835 -7.4847 -7.4847 -7.3273 -7.3273 3.3070 3.3070 4.0602 4.0602 5.7240 5.7240 5.7656 5.7656 6.0331 6.0331 6.0664 6.0664 6.6735 6.6735 6.8790 6.8790 6.8919 6.8919 7.1205 7.1205 7.1699 7.1699 7.5657 7.5657 7.6278 7.6278 7.6617 7.6617 7.7993 7.7993 7.9139 7.9139 8.2972 8.2972 8.3511 8.3511 9.1839 9.1839 9.4204 9.4204 9.5115 9.5115 9.7483 9.7483 14.3096 14.3096 14.9104 14.9104 16.9115 16.9115 17.4405 17.4405 19.3724 19.3724 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0000 ( 2914 PWs) bands (ev): -9.4782 -9.4782 -9.3127 -9.3127 -7.4667 -7.4667 -7.1652 -7.1652 3.2064 3.2064 4.6538 4.6538 4.7162 4.7162 4.9827 4.9827 5.8178 5.8178 5.9898 5.9898 6.1828 6.1828 6.3346 6.3346 6.7106 6.7106 6.9028 6.9028 6.9849 6.9849 7.1312 7.1312 7.6934 7.6934 8.0392 8.0392 8.0652 8.0652 8.2020 8.2020 8.4261 8.4261 8.5911 8.5911 8.9099 8.9099 8.9660 8.9660 9.3220 9.3220 9.8115 9.8115 14.4098 14.4098 15.0583 15.0583 17.9138 17.9138 18.6155 18.6155 20.1110 20.1110 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.0848 ( 2919 PWs) bands (ev): -9.4405 -9.4405 -9.3582 -9.3582 -7.3881 -7.3881 -7.2377 -7.2377 3.4505 3.4505 4.0827 4.0827 4.7966 4.7966 4.9635 4.9635 6.0085 6.0085 6.1576 6.1576 6.2425 6.2425 6.4132 6.4132 6.6265 6.6265 6.6926 6.6926 7.0110 7.0110 7.4106 7.4106 7.5431 7.5431 7.9689 7.9689 8.0696 8.0696 8.2140 8.2140 8.3840 8.3840 8.6233 8.6233 8.7995 8.7995 9.1283 9.1283 9.3456 9.3456 9.6833 9.6833 14.5724 14.5724 14.8930 14.8930 18.1109 18.1109 18.4620 18.4620 20.2149 20.2149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 2928 PWs) bands (ev): -8.8891 -8.8891 -8.7096 -8.7096 -7.4215 -7.4215 -7.1410 -7.1410 3.2709 3.2709 3.5862 3.5862 3.7273 3.7273 4.4322 4.4322 5.7989 5.7989 5.9249 5.9249 5.9710 5.9710 6.0326 6.0326 6.2420 6.2420 6.5157 6.5157 6.6464 6.6464 6.9589 6.9589 7.6033 7.6033 8.3475 8.3475 8.5969 8.5969 8.6501 8.6501 8.7458 8.7458 8.8001 8.8001 9.0841 9.0841 9.1338 9.1338 9.7352 9.7352 9.8461 9.8461 14.3695 14.3695 14.8135 14.8135 19.1487 19.1487 19.4137 19.4137 19.8015 19.8015 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 ( 2934 PWs) bands (ev): -8.8495 -8.8495 -8.7606 -8.7606 -7.3458 -7.3458 -7.2063 -7.2063 3.3148 3.3148 3.4858 3.4858 3.9218 3.9218 4.3823 4.3823 5.3707 5.3707 5.7130 5.7130 6.0773 6.0773 6.1817 6.1817 6.2438 6.2438 6.3921 6.3921 7.0762 7.0762 7.3509 7.3509 7.8109 7.8109 7.9293 7.9293 8.2851 8.2851 8.5510 8.5510 8.6732 8.6732 8.7332 8.7332 9.2312 9.2312 9.5292 9.5292 9.6032 9.6032 9.7775 9.7775 14.4843 14.4843 14.7057 14.7057 19.1993 19.1993 19.3147 19.3147 20.0727 20.0727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 2930 PWs) bands (ev): -8.3469 -8.3469 -8.1477 -8.1477 -7.5216 -7.5216 -7.2649 -7.2649 2.9101 2.9101 2.9362 2.9362 3.4018 3.4018 3.8637 3.8637 5.7158 5.7158 5.7754 5.7754 5.8999 5.8999 6.0058 6.0058 6.1952 6.1952 6.3810 6.3810 6.4505 6.4505 6.8446 6.8446 7.0960 7.0960 8.2925 8.2925 8.5610 8.5610 8.6879 8.6879 8.8656 8.8656 9.0803 9.0803 9.1507 9.1507 9.6924 9.6924 10.7080 10.7080 11.2658 11.2658 13.9410 13.9410 14.5930 14.5930 18.7905 18.7905 19.1948 19.1948 19.3773 19.3774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 ( 2949 PWs) bands (ev): -8.3067 -8.3067 -8.2099 -8.2099 -7.4452 -7.4452 -7.3197 -7.3197 2.8332 2.8332 2.8685 2.8685 3.6793 3.6793 3.9514 3.9514 5.2879 5.2879 5.4685 5.4685 5.9171 5.9171 5.9919 5.9919 6.0594 6.0594 6.2084 6.2084 7.1699 7.1699 7.2405 7.2405 7.6161 7.6161 7.8233 7.8233 8.1941 8.1941 8.4907 8.4907 9.0204 9.0204 9.0746 9.0746 9.2156 9.2156 9.5501 9.5501 10.9167 10.9167 11.1802 11.1802 14.1122 14.1122 14.4373 14.4373 18.9212 18.9212 19.1878 19.1878 19.3403 19.3403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925-0.0000 ( 2912 PWs) bands (ev): -9.6130 -9.6130 -9.4500 -9.4500 -7.4927 -7.4927 -7.1867 -7.1867 3.1595 3.1595 4.9576 4.9576 4.9769 4.9769 5.1608 5.1608 5.8156 5.8156 5.9576 5.9576 6.1056 6.1056 6.5899 6.5899 6.8083 6.8083 6.9994 6.9994 7.0140 7.0140 7.1831 7.1831 7.5580 7.5580 7.7525 7.7525 8.0732 8.0732 8.2304 8.2304 8.3243 8.3243 8.5746 8.5746 8.8957 8.8957 9.0469 9.0469 9.4581 9.4581 9.7715 9.7715 14.3368 14.3368 15.1692 15.1692 17.5368 17.5368 18.3429 18.3429 20.1752 20.1753 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925 0.0848 ( 2909 PWs) bands (ev): -9.5757 -9.5757 -9.4946 -9.4946 -7.4133 -7.4133 -7.2607 -7.2607 3.4193 3.4193 4.1134 4.1134 5.2076 5.2076 5.2870 5.2870 5.9739 5.9739 6.0724 6.0724 6.2581 6.2581 6.5884 6.5884 6.6996 6.6996 6.9939 6.9939 7.0074 7.0074 7.2191 7.2191 7.6102 7.6102 7.7497 7.7497 7.9487 7.9487 8.0930 8.0930 8.3909 8.3909 8.5939 8.5939 8.9428 8.9428 9.1661 9.1661 9.3984 9.3984 9.6504 9.6504 14.5375 14.5375 14.9455 14.9455 17.7790 17.7790 18.1799 18.1799 20.1742 20.1742 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208-0.0000 ( 2933 PWs) bands (ev): -9.1049 -9.1049 -8.9314 -8.9314 -7.4184 -7.4184 -7.1296 -7.1296 3.2965 3.2965 4.1583 4.1583 4.1793 4.1793 4.6614 4.6614 5.5554 5.5554 5.6379 5.6379 5.9782 5.9782 6.2386 6.2386 6.5825 6.5825 6.7111 6.7111 6.8504 6.8504 7.0913 7.0913 7.6508 7.6508 7.9038 7.9038 8.0109 8.0109 8.2723 8.2723 8.6003 8.6003 8.9497 8.9497 9.0739 9.0739 9.2356 9.2356 9.5129 9.5129 9.6598 9.6598 14.6212 14.6212 14.8534 14.8534 19.0299 19.0299 19.4876 19.4876 20.4895 20.4895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208 0.0848 ( 2932 PWs) bands (ev): -9.0661 -9.0661 -8.9799 -8.9799 -7.3416 -7.3416 -7.1979 -7.1979 3.4712 3.4712 3.8700 3.8700 4.3156 4.3156 4.6463 4.6463 5.2904 5.2904 5.5280 5.5280 6.2124 6.2124 6.4561 6.4561 6.5599 6.5599 6.6550 6.6550 6.9207 6.9207 7.3069 7.3069 7.4293 7.4293 7.8256 7.8256 8.0659 8.0659 8.2970 8.2970 8.5652 8.5652 8.8379 8.8379 9.1865 9.1865 9.3415 9.3415 9.4776 9.4776 9.5356 9.5356 14.6887 14.6887 14.8047 14.8047 19.1270 19.1270 19.3496 19.3496 20.6974 20.6974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491-0.0000 ( 2930 PWs) bands (ev): -8.5195 -8.5195 -8.3279 -8.3279 -7.4545 -7.4545 -7.1887 -7.1887 3.1929 3.1929 3.2867 3.2867 3.5503 3.5503 4.0921 4.0921 5.3147 5.3147 5.5053 5.5053 5.9393 5.9393 6.2065 6.2065 6.2192 6.2192 6.4257 6.4257 6.6574 6.6574 6.7836 6.7836 7.3988 7.3988 8.0304 8.0304 8.3732 8.3732 8.5142 8.5142 8.5986 8.5986 8.9275 8.9275 9.0508 9.0508 9.5866 9.5866 10.2540 10.2540 10.8980 10.8980 14.4039 14.4039 14.9906 14.9906 19.6961 19.6961 19.7784 19.7784 20.1492 20.1492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491 0.0848 ( 2941 PWs) bands (ev): -8.4790 -8.4790 -8.3849 -8.3849 -7.3792 -7.3792 -7.2480 -7.2480 3.1307 3.1307 3.2071 3.2071 3.8213 3.8213 4.1614 4.1614 5.1092 5.1092 5.3077 5.3077 5.7933 5.7933 6.0582 6.0582 6.2974 6.2974 6.3830 6.3830 6.8610 6.8610 7.3245 7.3245 7.5270 7.5270 7.8770 7.8770 8.2985 8.2985 8.4776 8.4776 8.6335 8.6335 8.7305 8.7305 9.0640 9.0640 9.4264 9.4264 10.5002 10.5002 10.7938 10.7938 14.5582 14.5582 14.8503 14.8503 19.7341 19.7341 19.7780 19.7780 20.1562 20.1562 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774-0.0000 ( 2958 PWs) bands (ev): -8.1783 -8.1783 -7.9718 -7.9718 -7.5678 -7.5678 -7.3188 -7.3188 2.9366 2.9366 2.9692 2.9692 3.4373 3.4373 3.8804 3.8804 5.2940 5.2940 5.3894 5.3894 5.9002 5.9002 6.0057 6.0057 6.2625 6.2625 6.3681 6.3681 6.6609 6.6609 6.7597 6.7597 7.0440 7.0440 7.9866 7.9866 8.3433 8.3433 8.7624 8.7624 8.8206 8.8206 8.8939 8.8939 9.0157 9.0157 9.5674 9.5674 11.2184 11.2184 11.3658 11.3658 14.5718 14.5718 14.8688 14.8688 18.7739 18.7739 19.2439 19.2439 19.7126 19.7126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774 0.0848 ( 2933 PWs) bands (ev): -8.1392 -8.1392 -8.0412 -8.0412 -7.4879 -7.4879 -7.3686 -7.3686 2.8667 2.8667 2.8917 2.8917 3.7084 3.7084 3.9668 3.9668 5.1173 5.1173 5.3329 5.3329 5.6427 5.6427 5.7971 5.7971 6.2043 6.2043 6.2892 6.2892 6.7833 6.7833 7.3830 7.3830 7.5248 7.5248 7.7025 7.7025 8.3671 8.3671 8.4708 8.4708 8.8226 8.8226 8.8708 8.8708 9.0401 9.0401 9.3981 9.3981 11.3158 11.3158 11.3878 11.3878 14.6484 14.6484 14.7975 14.7975 18.8725 18.8725 19.1108 19.1108 19.7902 19.7902 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849-0.0000 ( 2944 PWs) bands (ev): -8.5897 -8.5897 -8.4011 -8.4011 -7.4256 -7.4256 -7.1560 -7.1560 3.3309 3.3309 3.8448 3.8448 3.8811 3.8811 3.9227 3.9227 4.8040 4.8040 5.2236 5.2236 6.0184 6.0184 6.2319 6.2319 6.3540 6.3540 6.6184 6.6184 6.6446 6.6446 7.1843 7.1843 7.6071 7.6071 7.6304 7.6304 7.8250 7.8250 8.0710 8.0710 8.2862 8.2862 9.0190 9.0190 9.2259 9.2259 9.4081 9.4081 10.1921 10.1921 10.8009 10.8009 14.8302 14.8302 15.1061 15.1061 20.4247 20.4247 20.7005 20.7005 20.8565 20.8565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849 0.0848 ( 2954 PWs) bands (ev): -8.5493 -8.5493 -8.4564 -8.4564 -7.3504 -7.3504 -7.2170 -7.2170 3.3727 3.3727 3.5538 3.5538 4.1228 4.1228 4.1781 4.1781 4.7080 4.7080 4.9246 4.9246 5.9183 5.9183 6.2973 6.2973 6.4008 6.4008 6.5560 6.5560 6.9607 6.9607 7.0678 7.0678 7.4040 7.4040 7.6213 7.6213 8.1213 8.1213 8.2353 8.2353 8.5906 8.5906 8.6572 8.6572 9.0428 9.0428 9.2349 9.2349 10.4323 10.4323 10.7056 10.7056 14.9104 14.9104 15.0480 15.0480 20.4408 20.4408 20.5463 20.5463 21.0371 21.0371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.5132-0.0000 ( 2950 PWs) bands (ev): -8.1075 -8.1075 -7.8988 -7.8988 -7.5568 -7.5568 -7.3093 -7.3093 3.2920 3.2920 3.3257 3.3257 3.6059 3.6059 4.0407 4.0407 4.4711 4.4711 4.7242 4.7242 5.7664 5.7664 6.0714 6.0714 6.3351 6.3351 6.5391 6.5391 6.7367 6.7367 7.0573 7.0573 7.2875 7.2875 7.5199 7.5199 8.0326 8.0326 8.1697 8.1697 8.2607 8.2607 8.9660 8.9660 9.1277 9.1277 9.3432 9.3432 11.0721 11.0721 11.3964 11.3964 15.6143 15.6143 15.9136 15.9136 19.3463 19.3463 19.3929 19.3929 20.9330 20.9330 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.5132 0.0848 ( 2947 PWs) bands (ev): -8.0690 -8.0690 -7.9711 -7.9711 -7.4749 -7.4749 -7.3575 -7.3575 3.2132 3.2132 3.2484 3.2484 3.8220 3.8220 4.0770 4.0770 4.5143 4.5143 4.7532 4.7532 5.6702 5.6702 5.8666 5.8666 6.0963 6.0963 6.3749 6.3749 6.8752 6.8752 7.0944 7.0944 7.5447 7.5447 7.8314 7.8314 8.1461 8.1461 8.2886 8.2886 8.4808 8.4808 8.6816 8.6816 8.8621 8.8621 9.1123 9.1123 11.2132 11.2132 11.3667 11.3667 15.6943 15.6943 15.8440 15.8440 19.3629 19.3629 19.3913 19.3913 20.9905 20.9905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 2958 PWs) bands (ev): -7.7697 -7.7697 -7.7680 -7.7680 -7.5417 -7.5417 -7.5398 -7.5398 3.4691 3.4691 3.6697 3.6697 3.6753 3.6753 3.7935 3.7935 4.2157 4.2157 4.2437 4.2437 5.3190 5.3190 6.1997 6.1997 6.4041 6.4041 6.4139 6.4139 7.0179 7.0179 7.0823 7.0823 7.4436 7.4436 7.4689 7.4689 7.8541 7.8541 7.9199 7.9199 7.9345 7.9345 9.0050 9.0050 9.1284 9.1284 9.2409 9.2409 11.3309 11.3309 11.3314 11.3314 17.3604 17.3604 17.7553 17.7553 17.8544 17.8544 17.9471 17.9471 21.1574 21.1575 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.0848 ( 2931 PWs) bands (ev): -7.7698 -7.7698 -7.7680 -7.7680 -7.5416 -7.5416 -7.5397 -7.5397 3.5292 3.5292 3.5697 3.5697 3.5847 3.5847 3.6951 3.6951 4.4617 4.4617 4.4757 4.4757 5.5263 5.5263 5.8887 5.8887 5.9142 5.9142 6.0057 6.0057 7.2025 7.2025 7.3614 7.3614 7.4625 7.4625 7.7362 7.7362 8.0516 8.0516 8.0879 8.0879 8.3452 8.3452 8.7777 8.7777 8.8143 8.8143 8.8974 8.8974 11.3824 11.3824 11.3871 11.3871 17.4628 17.4628 17.7491 17.7491 17.7584 17.7584 17.9505 17.9505 21.1577 21.1579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.0848 ( 2906 PWs) bands (ev): -9.8625 -9.8625 -9.7835 -9.7835 -7.4847 -7.4847 -7.3273 -7.3273 3.3070 3.3070 4.0602 4.0602 5.7240 5.7240 5.7656 5.7656 6.0331 6.0331 6.0664 6.0664 6.6735 6.6735 6.8790 6.8790 6.8919 6.8919 7.1205 7.1205 7.1699 7.1699 7.5658 7.5658 7.6278 7.6278 7.6617 7.6617 7.7993 7.7993 7.9139 7.9139 8.2972 8.2972 8.3512 8.3512 9.1839 9.1839 9.4204 9.4204 9.5115 9.5115 9.7483 9.7483 14.3096 14.3096 14.9104 14.9104 16.9115 16.9115 17.4405 17.4405 19.3724 19.3724 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0848 ( 2919 PWs) bands (ev): -9.4405 -9.4405 -9.3582 -9.3582 -7.3881 -7.3881 -7.2377 -7.2377 3.4505 3.4505 4.0827 4.0827 4.7966 4.7966 4.9635 4.9635 6.0085 6.0085 6.1576 6.1576 6.2425 6.2425 6.4132 6.4132 6.6265 6.6265 6.6926 6.6926 7.0110 7.0110 7.4106 7.4106 7.5431 7.5431 7.9689 7.9689 8.0696 8.0696 8.2140 8.2140 8.3840 8.3840 8.6233 8.6233 8.7995 8.7995 9.1283 9.1283 9.3456 9.3456 9.6833 9.6833 14.5724 14.5724 14.8930 14.8930 18.1109 18.1109 18.4620 18.4620 20.2149 20.2149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0848 ( 2934 PWs) bands (ev): -8.8495 -8.8495 -8.7606 -8.7606 -7.3458 -7.3458 -7.2063 -7.2063 3.3148 3.3148 3.4858 3.4858 3.9218 3.9218 4.3823 4.3823 5.3707 5.3707 5.7130 5.7130 6.0773 6.0773 6.1817 6.1817 6.2438 6.2438 6.3921 6.3921 7.0761 7.0761 7.3509 7.3509 7.8109 7.8109 7.9293 7.9293 8.2851 8.2851 8.5510 8.5510 8.6732 8.6732 8.7332 8.7332 9.2312 9.2312 9.5292 9.5292 9.6032 9.6032 9.7775 9.7775 14.4843 14.4843 14.7057 14.7057 19.1993 19.1993 19.3147 19.3147 20.0727 20.0727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0848 ( 2949 PWs) bands (ev): -8.3067 -8.3067 -8.2099 -8.2099 -7.4452 -7.4452 -7.3197 -7.3197 2.8332 2.8332 2.8685 2.8685 3.6793 3.6793 3.9514 3.9514 5.2879 5.2879 5.4685 5.4685 5.9171 5.9171 5.9919 5.9919 6.0594 6.0594 6.2084 6.2084 7.1699 7.1699 7.2405 7.2405 7.6161 7.6161 7.8233 7.8233 8.1941 8.1941 8.4907 8.4907 9.0204 9.0204 9.0746 9.0746 9.2156 9.2156 9.5501 9.5501 10.9167 10.9167 11.1802 11.1802 14.1122 14.1122 14.4373 14.4373 18.9212 18.9212 19.1878 19.1878 19.3402 19.3402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.3208-0.0848 ( 2932 PWs) bands (ev): -9.0661 -9.0661 -8.9799 -8.9799 -7.3416 -7.3416 -7.1979 -7.1979 3.4712 3.4712 3.8700 3.8700 4.3156 4.3156 4.6463 4.6463 5.2904 5.2904 5.5280 5.5280 6.2124 6.2124 6.4561 6.4561 6.5599 6.5599 6.6550 6.6550 6.9207 6.9207 7.3069 7.3069 7.4293 7.4293 7.8256 7.8256 8.0659 8.0659 8.2970 8.2970 8.5652 8.5652 8.8379 8.8379 9.1865 9.1865 9.3415 9.3415 9.4776 9.4776 9.5356 9.5356 14.6887 14.6887 14.8047 14.8047 19.1270 19.1270 19.3496 19.3496 20.6974 20.6974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.4491-0.0848 ( 2941 PWs) bands (ev): -8.4790 -8.4790 -8.3849 -8.3849 -7.3792 -7.3792 -7.2480 -7.2480 3.1307 3.1307 3.2071 3.2071 3.8213 3.8213 4.1614 4.1614 5.1093 5.1093 5.3077 5.3077 5.7933 5.7933 6.0582 6.0582 6.2974 6.2974 6.3830 6.3830 6.8610 6.8610 7.3245 7.3245 7.5270 7.5270 7.8770 7.8770 8.2985 8.2985 8.4776 8.4776 8.6335 8.6335 8.7305 8.7305 9.0640 9.0640 9.4264 9.4264 10.5002 10.5002 10.7938 10.7938 14.5582 14.5582 14.8503 14.8503 19.7341 19.7341 19.7780 19.7780 20.1564 20.1564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2222 0.5132-0.0848 ( 2947 PWs) bands (ev): -8.0690 -8.0690 -7.9711 -7.9711 -7.4749 -7.4749 -7.3575 -7.3575 3.2132 3.2132 3.2484 3.2484 3.8220 3.8220 4.0770 4.0770 4.5143 4.5143 4.7532 4.7532 5.6702 5.6702 5.8666 5.8666 6.0963 6.0963 6.3749 6.3749 6.8752 6.8752 7.0944 7.0944 7.5447 7.5447 7.8314 7.8314 8.1461 8.1461 8.2886 8.2886 8.4808 8.4808 8.6816 8.6816 8.8621 8.8621 9.1123 9.1123 11.2132 11.2132 11.3667 11.3667 15.6943 15.6943 15.8440 15.8440 19.3629 19.3629 19.3913 19.3913 20.9905 20.9905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 13.3696 ev ! total energy = -308.75301401 Ry Harris-Foulkes estimate = -308.75301401 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.43265629 Ry hartree contribution = 66.86718026 Ry xc contribution = -80.98499077 Ry ewald contribution = -257.20254721 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file AlAgO2.save init_run : 1.34s CPU 1.46s WALL ( 1 calls) electrons : 47.88s CPU 48.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.68s CPU 41.47s WALL ( 13 calls) sum_band : 6.18s CPU 6.26s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.96s CPU 1.00s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 837 calls) cegterg : 38.98s CPU 39.57s WALL ( 403 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.90s WALL ( 403 calls) addusdens : 0.54s CPU 0.56s WALL ( 13 calls) Called by *egterg: h_psi : 20.06s CPU 20.50s WALL ( 1687 calls) s_psi : 4.05s CPU 4.03s WALL ( 1687 calls) g_psi : 0.03s CPU 0.05s WALL ( 1253 calls) cdiaghg : 12.13s CPU 12.33s WALL ( 1656 calls) cegterg:over : 1.30s CPU 1.29s WALL ( 1253 calls) cegterg:upda : 1.00s CPU 0.96s WALL ( 1253 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 403 calls) cdiaghg:chol : 0.68s CPU 0.72s WALL ( 1656 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 1656 calls) cdiaghg:para : 0.75s CPU 0.79s WALL ( 3312 calls) Called by h_psi: h_psi:vloc : 15.23s CPU 15.65s WALL ( 1687 calls) h_psi:vnl : 4.76s CPU 4.78s WALL ( 1687 calls) add_vuspsi : 2.47s CPU 2.54s WALL ( 1687 calls) General routines calbec : 3.00s CPU 2.94s WALL ( 2090 calls) fft : 0.09s CPU 0.09s WALL ( 418 calls) ffts : 0.02s CPU 0.01s WALL ( 108 calls) fftw : 16.88s CPU 17.20s WALL ( 327964 calls) interpolate : 0.05s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 8.01s CPU 8.13s WALL ( 328490 calls) PWSCF : 52.65s CPU 54.80s WALL This run was terminated on: 18:14:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=