Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:38 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 32 26 8 754 558 93 Max 33 27 10 756 571 94 Sum 1153 949 293 27163 20325 3381 bravais-lattice index = 14 lattice parameter (alat) = 8.0219 a.u. unit-cell volume = 480.9483 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.021887 celldm(2)= 1.000000 celldm(3)= 0.931684 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.931684 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.073325 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /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 Cl 7.00 35.45300 Cl( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1788875), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3577750), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5366625), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1788875), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3577750), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5366625), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1788875), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3577750), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5366625), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1788875), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3577750), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5366625), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1788875), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3577750), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5366625), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1788875), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3577750), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5366625), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1788875), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3577750), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5366625), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1788875), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3577750), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5366625), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1788875), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3577750), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5366625), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1788875), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3577750), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5366625), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 27163 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 20325 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 144, 26) NL pseudopotentials 0.07 Mb ( 72, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.01 Mb ( 755) G-vector shells 0.00 Mb ( 383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 144, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99960, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.8 secs total energy = -118.81448199 Ry Harris-Foulkes estimate = -118.90066437 Ry estimated scf accuracy < 0.13015113 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -118.83640441 Ry Harris-Foulkes estimate = -118.88998929 Ry estimated scf accuracy < 0.10814334 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -118.86105610 Ry Harris-Foulkes estimate = -118.86393450 Ry estimated scf accuracy < 0.00579860 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 2.4 total cpu time spent up to now is 8.5 secs total energy = -118.86236885 Ry Harris-Foulkes estimate = -118.86252732 Ry estimated scf accuracy < 0.00054125 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 3.4 total cpu time spent up to now is 10.0 secs total energy = -118.86243260 Ry Harris-Foulkes estimate = -118.86245115 Ry estimated scf accuracy < 0.00003046 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.1 total cpu time spent up to now is 11.1 secs total energy = -118.86244180 Ry Harris-Foulkes estimate = -118.86244375 Ry estimated scf accuracy < 0.00000496 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.4 total cpu time spent up to now is 12.2 secs total energy = -118.86244245 Ry Harris-Foulkes estimate = -118.86244250 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-10, avg # of iterations = 3.1 total cpu time spent up to now is 13.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2521 PWs) bands (ev): -11.9010 -11.9010 -1.6767 -1.6767 -1.6297 -1.6297 -1.1026 -1.1026 -1.0763 -1.0763 -0.9552 -0.9552 0.0599 0.0599 0.1519 0.1519 0.4242 0.4242 1.1061 1.1061 9.6431 9.6431 9.9461 9.9461 10.1586 10.1586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1789 ( 2540 PWs) bands (ev): -11.8732 -11.8732 -1.6653 -1.6653 -1.6317 -1.6317 -1.1332 -1.1332 -1.0899 -1.0899 -0.9965 -0.9965 -0.1764 -0.1764 0.1688 0.1688 0.2529 0.2529 1.7915 1.7915 8.6764 8.6764 9.8610 9.8610 10.1175 10.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3578 ( 2548 PWs) bands (ev): -11.8165 -11.8165 -1.6956 -1.6956 -1.6391 -1.6391 -1.2657 -1.2657 -1.1508 -1.1508 -1.0198 -1.0198 -0.6152 -0.6152 0.3412 0.3412 0.4376 0.4376 2.8588 2.8588 6.4883 6.4883 9.5183 9.5183 9.7457 9.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5367 ( 2560 PWs) bands (ev): -11.7875 -11.7875 -1.7424 -1.7424 -1.6450 -1.6450 -1.3908 -1.3908 -1.1839 -1.1839 -1.0192 -1.0192 -0.6622 -0.6622 0.4255 0.4255 0.5249 0.5249 3.8879 3.8879 4.9983 4.9983 9.3312 9.3312 9.5429 9.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2527 PWs) bands (ev): -11.8841 -11.8841 -1.6779 -1.6779 -1.6359 -1.6359 -1.1244 -1.1244 -1.1033 -1.1033 -0.9847 -0.9847 -0.3703 -0.3703 0.1970 0.1970 0.4812 0.4812 1.7630 1.7630 8.1815 8.1815 9.8267 9.8267 10.1491 10.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1789 ( 2534 PWs) bands (ev): -11.8574 -11.8574 -1.6621 -1.6621 -1.6336 -1.6336 -1.1511 -1.1511 -1.0880 -1.0880 -1.0248 -1.0248 -0.3302 -0.3302 0.0899 0.0899 0.2758 0.2758 2.2354 2.2354 8.2418 8.2418 8.8197 8.8197 9.8682 9.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3578 ( 2536 PWs) bands (ev): -11.8028 -11.8028 -1.6754 -1.6754 -1.6313 -1.6313 -1.2223 -1.2223 -1.1268 -1.1268 -1.0332 -1.0332 -0.5780 -0.5780 0.0852 0.0852 0.3972 0.3972 3.0587 3.0587 6.6154 6.6154 8.6485 8.6485 9.8034 9.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5367 ( 2558 PWs) bands (ev): -11.7749 -11.7749 -1.6993 -1.6993 -1.6330 -1.6330 -1.3147 -1.3147 -1.1621 -1.1621 -1.0238 -1.0238 -0.6533 -0.6533 0.1877 0.1877 0.4588 0.4588 3.7289 3.7289 5.4479 5.4479 8.7673 8.7673 9.7244 9.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2531 PWs) bands (ev): -11.8500 -11.8500 -1.7030 -1.7030 -1.6624 -1.6624 -1.2805 -1.2805 -1.1433 -1.1433 -1.0160 -1.0160 -0.7271 -0.7271 0.3621 0.3621 0.5979 0.5979 2.8184 2.8184 6.3321 6.3321 9.3204 9.3205 10.4345 10.4346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1789 ( 2526 PWs) bands (ev): -11.8253 -11.8253 -1.6674 -1.6674 -1.6475 -1.6475 -1.2302 -1.2302 -1.1170 -1.1170 -1.0418 -1.0418 -0.6655 -0.6655 0.1956 0.1956 0.3898 0.3898 3.0217 3.0217 6.5830 6.5830 8.9468 8.9468 9.5923 9.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3578 ( 2537 PWs) bands (ev): -11.7750 -11.7750 -1.6436 -1.6436 -1.6165 -1.6165 -1.1440 -1.1440 -1.0869 -1.0869 -1.0380 -1.0380 -0.5360 -0.5360 -0.3203 -0.3203 0.3954 0.3954 3.2726 3.2726 6.8529 6.8529 7.7128 7.7128 10.1578 10.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5367 ( 2538 PWs) bands (ev): -11.7493 -11.7493 -1.6376 -1.6376 -1.6054 -1.6054 -1.1307 -1.1307 -1.1024 -1.1024 -1.0139 -1.0139 -0.6313 -0.6313 -0.2970 -0.2970 0.4011 0.4011 3.3662 3.3662 6.4056 6.4056 7.9438 7.9438 10.4686 10.4686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2534 PWs) bands (ev): -11.8327 -11.8327 -1.7503 -1.7503 -1.6697 -1.6697 -1.3923 -1.3923 -1.1652 -1.1652 -1.0232 -1.0232 -0.7687 -0.7687 0.4407 0.4407 0.6552 0.6552 3.6256 3.6256 5.2108 5.2108 9.0892 9.0892 10.2432 10.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1789 ( 2514 PWs) bands (ev): -11.8090 -11.8090 -1.6868 -1.6868 -1.6497 -1.6497 -1.3110 -1.3110 -1.1441 -1.1441 -1.0369 -1.0369 -0.7418 -0.7418 0.2681 0.2681 0.4467 0.4467 3.5351 3.5351 5.7224 5.7224 9.0111 9.0111 9.4504 9.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3578 ( 2536 PWs) bands (ev): -11.7609 -11.7609 -1.6307 -1.6307 -1.6048 -1.6048 -1.1176 -1.1176 -1.0845 -1.0845 -1.0265 -1.0265 -0.6404 -0.6404 -0.3324 -0.3324 0.3956 0.3956 3.3074 3.3074 6.8233 6.8233 7.5888 7.5888 10.3428 10.3429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5367 ( 2556 PWs) bands (ev): -11.7364 -11.7364 -1.6194 -1.6194 -1.5821 -1.5821 -1.0822 -1.0822 -1.0548 -1.0548 -0.9417 -0.9417 -0.6260 -0.6260 -0.5259 -0.5259 0.3731 0.3731 3.1585 3.1585 7.0170 7.0170 7.6476 7.6476 9.8775 9.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2528 PWs) bands (ev): -11.8682 -11.8682 -1.6798 -1.6798 -1.6337 -1.6337 -1.1523 -1.1523 -1.1015 -1.1015 -1.0085 -1.0085 -0.3838 -0.3838 -0.0410 -0.0410 0.5167 0.5167 2.2121 2.2121 8.0506 8.0506 8.4392 8.4392 10.7540 10.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1789 ( 2537 PWs) bands (ev): -11.8422 -11.8422 -1.6648 -1.6648 -1.6250 -1.6250 -1.1557 -1.1557 -1.0880 -1.0880 -1.0493 -1.0493 -0.3998 -0.3998 0.0750 0.0750 0.2132 0.2132 2.5430 2.5430 8.3018 8.3018 8.4953 8.4953 8.8923 8.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3578 ( 2540 PWs) bands (ev): -11.7892 -11.7892 -1.6811 -1.6811 -1.6110 -1.6110 -1.2208 -1.2208 -1.1005 -1.1005 -1.0403 -1.0403 -0.5499 -0.5499 0.0263 0.0263 0.2929 0.2929 3.1743 3.1743 6.8149 6.8149 8.2902 8.2902 9.2346 9.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5367 ( 2534 PWs) bands (ev): -11.7621 -11.7621 -1.7038 -1.7038 -1.6083 -1.6083 -1.2959 -1.2959 -1.1319 -1.1319 -1.0199 -1.0199 -0.6046 -0.6046 0.0543 0.0543 0.3940 0.3940 3.6694 3.6694 5.7602 5.7602 8.1911 8.1911 9.7876 9.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2533 PWs) bands (ev): -11.8360 -11.8360 -1.6921 -1.6921 -1.6429 -1.6429 -1.2365 -1.2365 -1.1247 -1.1247 -1.0260 -1.0260 -0.6726 -0.6726 0.0560 0.0560 0.5942 0.5942 2.9651 2.9651 6.5073 6.5073 8.4533 8.4533 10.6109 10.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1789 ( 2530 PWs) bands (ev): -11.8115 -11.8115 -1.6812 -1.6812 -1.6179 -1.6179 -1.2247 -1.2247 -1.1095 -1.1095 -1.0377 -1.0377 -0.6133 -0.6133 0.0464 0.0464 0.3603 0.3603 3.0970 3.0970 6.8030 6.8030 8.3283 8.3283 9.3880 9.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3578 ( 2540 PWs) bands (ev): -11.7617 -11.7617 -1.6880 -1.6880 -1.6006 -1.6006 -1.2220 -1.2220 -1.0834 -1.0834 -1.0196 -1.0196 -0.5101 -0.5101 -0.1636 -0.1636 0.2948 0.2948 3.3379 3.3379 6.9956 6.9956 7.4529 7.4529 9.1421 9.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5367 ( 2528 PWs) bands (ev): -11.7364 -11.7364 -1.6954 -1.6954 -1.6074 -1.6074 -1.2442 -1.2442 -1.1012 -1.1012 -0.9984 -0.9984 -0.4756 -0.4756 -0.2084 -0.2084 0.3400 0.3400 3.4882 3.4882 6.3756 6.3756 7.4752 7.4752 9.6477 9.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2524 PWs) bands (ev): -11.8196 -11.8196 -1.7070 -1.7070 -1.6498 -1.6498 -1.3173 -1.3173 -1.1464 -1.1464 -1.0273 -1.0273 -0.7503 -0.7503 0.1545 0.1545 0.6330 0.6330 3.4238 3.4238 5.7044 5.7044 8.4873 8.4873 10.5116 10.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1789 ( 2540 PWs) bands (ev): -11.7960 -11.7960 -1.6967 -1.6967 -1.6163 -1.6163 -1.2902 -1.2902 -1.1315 -1.1315 -1.0243 -1.0243 -0.6778 -0.6778 0.0752 0.0752 0.4385 0.4385 3.4241 3.4241 6.0744 6.0744 8.2079 8.2079 9.7928 9.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3578 ( 2532 PWs) bands (ev): -11.7479 -11.7479 -1.6873 -1.6873 -1.6079 -1.6079 -1.2327 -1.2327 -1.0989 -1.0989 -1.0061 -1.0061 -0.4666 -0.4666 -0.2396 -0.2396 0.3294 0.3294 3.3961 3.3961 6.7955 6.7955 7.2376 7.2376 9.5021 9.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5367 ( 2532 PWs) bands (ev): -11.7233 -11.7233 -1.6660 -1.6660 -1.6398 -1.6398 -1.2269 -1.2269 -1.1092 -1.1092 -0.9789 -0.9789 -0.3831 -0.3831 -0.3075 -0.3075 0.3213 0.3213 3.3586 3.3586 6.6971 6.6971 7.2360 7.2360 9.5044 9.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2522 PWs) bands (ev): -11.8076 -11.8076 -1.6758 -1.6758 -1.6097 -1.6097 -1.1637 -1.1637 -1.0935 -1.0935 -1.0203 -1.0203 -0.5729 -0.5729 -0.3838 -0.3838 0.5976 0.5976 3.0248 3.0248 6.8056 6.8056 7.6724 7.6724 10.9929 10.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1789 ( 2527 PWs) bands (ev): -11.7837 -11.7837 -1.6917 -1.6917 -1.6009 -1.6009 -1.2286 -1.2286 -1.1069 -1.1069 -1.0085 -1.0085 -0.5282 -0.5282 -0.1987 -0.1987 0.4014 0.4014 3.1461 3.1461 6.9969 6.9969 7.4672 7.4672 9.5657 9.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3578 ( 2530 PWs) bands (ev): -11.7350 -11.7350 -1.7381 -1.7381 -1.6447 -1.6447 -1.3078 -1.3078 -1.0687 -1.0687 -1.0550 -1.0550 -0.3428 -0.3428 0.1049 0.1049 0.1113 0.1113 3.4879 3.4879 6.8172 6.8172 7.0370 7.0370 8.2211 8.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5367 ( 2534 PWs) bands (ev): -11.7102 -11.7102 -1.7634 -1.7634 -1.6856 -1.6856 -1.3653 -1.3653 -1.0880 -1.0880 -1.0218 -1.0218 -0.1858 -0.1858 -0.0332 -0.0332 0.2573 0.2573 3.7809 3.7809 6.2135 6.2135 6.7553 6.7553 8.1408 8.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2512 PWs) bands (ev): -11.7933 -11.7933 -1.6674 -1.6674 -1.5911 -1.5911 -1.1460 -1.1460 -1.0824 -1.0824 -1.0136 -1.0136 -0.6874 -0.6874 -0.3611 -0.3611 0.5999 0.5999 2.9610 2.9610 6.7499 6.7499 7.7169 7.7169 10.6983 10.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1789 ( 2532 PWs) bands (ev): -11.7696 -11.7696 -1.6939 -1.6939 -1.6031 -1.6031 -1.2387 -1.2387 -1.1270 -1.1270 -0.9984 -0.9984 -0.4945 -0.4945 -0.2408 -0.2408 0.4354 0.4354 3.1248 3.1248 6.7557 6.7557 7.4039 7.4039 9.9411 9.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3578 ( 2530 PWs) bands (ev): -11.7215 -11.7215 -1.7570 -1.7570 -1.6837 -1.6837 -1.3547 -1.3547 -1.0920 -1.0920 -1.0375 -1.0375 -0.1423 -0.1423 -0.0558 -0.0558 0.2344 0.2344 3.5810 3.5810 6.5535 6.5535 6.7262 6.7262 8.1214 8.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5367 ( 2524 PWs) bands (ev): -11.6970 -11.6970 -1.7717 -1.7717 -1.7545 -1.7545 -1.4283 -1.4283 -1.0791 -1.0791 -1.0178 -1.0178 -0.0379 -0.0379 0.0434 0.0434 0.2395 0.2395 3.9599 3.9599 6.0970 6.0970 6.5279 6.5279 7.3775 7.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2560 PWs) bands (ev): -11.7800 -11.7800 -1.6569 -1.6569 -1.5563 -1.5563 -1.1118 -1.1118 -1.0247 -1.0247 -0.9464 -0.9464 -0.6500 -0.6500 -0.5957 -0.5957 0.5838 0.5838 2.6920 2.6920 7.3584 7.3584 7.5027 7.5027 10.1454 10.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1789 ( 2532 PWs) bands (ev): -11.7563 -11.7563 -1.6810 -1.6810 -1.6153 -1.6153 -1.2055 -1.2055 -1.1606 -1.1606 -0.9860 -0.9860 -0.3640 -0.3640 -0.3527 -0.3527 0.4347 0.4347 2.9266 2.9266 7.0454 7.0454 7.1951 7.1951 9.9604 9.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3578 ( 2520 PWs) bands (ev): -11.7082 -11.7082 -1.7762 -1.7762 -1.7411 -1.7411 -1.4183 -1.4183 -1.0897 -1.0897 -1.0322 -1.0322 0.0251 0.0251 0.0307 0.0307 0.2055 0.2055 3.6677 3.6678 6.4150 6.4150 6.5811 6.5811 7.4169 7.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5367 ( 2504 PWs) bands (ev): -11.6836 -11.6836 -1.8276 -1.8276 -1.8074 -1.8074 -1.5090 -1.5090 -1.0498 -1.0498 -1.0270 -1.0270 0.1186 0.1186 0.2027 0.2027 0.2110 0.2110 4.5848 4.5848 5.7936 5.7936 6.1583 6.1583 6.2742 6.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.8878 ev ! total energy = -118.86244250 Ry Harris-Foulkes estimate = -118.86244250 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.69878500 Ry hartree contribution = 31.13968474 Ry xc contribution = -32.99653385 Ry ewald contribution = -77.30680838 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AgCl.save init_run : 0.46s CPU 0.52s WALL ( 1 calls) electrons : 10.70s CPU 11.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.31s CPU 0.34s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.46s CPU 8.76s WALL ( 9 calls) sum_band : 1.93s CPU 1.97s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.32s CPU 0.32s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 760 calls) cegterg : 7.94s CPU 8.13s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.71s WALL ( 360 calls) addusdens : 0.19s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 4.92s CPU 5.09s WALL ( 1235 calls) s_psi : 0.19s CPU 0.23s WALL ( 1235 calls) g_psi : 0.02s CPU 0.01s WALL ( 835 calls) cdiaghg : 2.43s CPU 2.47s WALL ( 1155 calls) cegterg:over : 0.20s CPU 0.20s WALL ( 835 calls) cegterg:upda : 0.15s CPU 0.15s WALL ( 835 calls) cegterg:last : 0.09s CPU 0.08s WALL ( 360 calls) cdiaghg:chol : 0.16s CPU 0.14s WALL ( 1155 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1155 calls) cdiaghg:para : 0.17s CPU 0.18s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 4.45s CPU 4.56s WALL ( 1235 calls) h_psi:vnl : 0.46s CPU 0.52s WALL ( 1235 calls) add_vuspsi : 0.24s CPU 0.30s WALL ( 1235 calls) General routines calbec : 0.32s CPU 0.30s WALL ( 1595 calls) fft : 0.02s CPU 0.03s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 5.12s CPU 5.22s WALL ( 111516 calls) interpolate : 0.01s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 2.72s CPU 2.80s WALL ( 111861 calls) PWSCF : 13.64s CPU 15.25s WALL This run was terminated on: 18:16:53 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=