Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:18 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 45 26 7 1761 740 117 Max 46 27 8 1768 754 122 Sum 1649 941 277 63553 26967 4347 bravais-lattice index = 14 lattice parameter (alat) = 7.9873 a.u. unit-cell volume = 637.3950 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.987305 celldm(2)= 1.000000 celldm(3)= 1.250858 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 1.250858 ) 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 0.799451 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1598903), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3197806), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1598903), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3197806), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1598903), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3197806), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1598903), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3197806), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1598903), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3197806), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1598903), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3197806), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1598903), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3197806), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1598903), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3197806), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1598903), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3197806), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1598903), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3197806), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 63553 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 26967 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 210, 36) NL pseudopotentials 0.15 Mb ( 105, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1768) G-vector shells 0.01 Mb ( 808) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 210, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.98069, renormalised to 28.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.7 secs total energy = -167.44876837 Ry Harris-Foulkes estimate = -168.12604215 Ry estimated scf accuracy < 0.88098268 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.4 total cpu time spent up to now is 7.8 secs total energy = -167.62027872 Ry Harris-Foulkes estimate = -168.03371110 Ry estimated scf accuracy < 0.78863193 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.5 total cpu time spent up to now is 9.7 secs total energy = -167.81326864 Ry Harris-Foulkes estimate = -167.82914426 Ry estimated scf accuracy < 0.03460277 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 11.8 secs total energy = -167.82109005 Ry Harris-Foulkes estimate = -167.82285349 Ry estimated scf accuracy < 0.00413320 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.6 total cpu time spent up to now is 14.0 secs total energy = -167.82191564 Ry Harris-Foulkes estimate = -167.82192721 Ry estimated scf accuracy < 0.00007020 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.7 total cpu time spent up to now is 16.1 secs total energy = -167.82192945 Ry Harris-Foulkes estimate = -167.82192970 Ry estimated scf accuracy < 0.00000240 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 2.9 total cpu time spent up to now is 18.1 secs total energy = -167.82193018 Ry Harris-Foulkes estimate = -167.82193010 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.8 total cpu time spent up to now is 20.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3365 PWs) bands (ev): -25.9618 -25.9618 -9.8911 -9.8911 -9.6584 -9.6584 -9.3986 -9.3986 -9.3147 -9.3147 -2.5320 -2.5320 -1.3483 -1.3483 -0.4375 -0.4375 -0.4240 -0.4240 0.0011 0.0011 0.2997 0.2997 0.8956 0.8956 1.4178 1.4178 1.4371 1.4371 8.1199 8.1199 8.7707 8.7707 9.1111 9.1111 9.1441 9.1441 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 0.0000 0.1599 ( 3349 PWs) bands (ev): -25.9617 -25.9617 -9.8535 -9.8535 -9.6615 -9.6615 -9.4006 -9.4006 -9.3146 -9.3146 -3.2380 -3.2380 -0.6455 -0.6455 -0.5218 -0.5218 -0.3967 -0.3967 -0.0771 -0.0771 0.2984 0.2984 0.9232 0.9232 1.7398 1.7398 1.7849 1.7849 7.9587 7.9587 8.2566 8.2566 8.3275 8.3275 9.2079 9.2079 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 0.0000 0.3198 ( 3390 PWs) bands (ev): -25.9616 -25.9616 -9.7889 -9.7889 -9.6676 -9.6676 -9.4040 -9.4040 -9.3146 -9.3146 -3.8637 -3.8637 -0.7944 -0.7944 -0.6820 -0.6820 -0.1261 -0.1261 0.2990 0.2990 0.5361 0.5361 0.9835 0.9835 2.2466 2.2466 2.3174 2.3174 7.3038 7.3038 7.3983 7.3983 7.5746 7.5746 8.9173 8.9173 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 0.1667-0.0000 ( 3367 PWs) bands (ev): -25.9601 -25.9601 -10.0623 -10.0623 -9.6209 -9.6209 -9.3670 -9.3670 -9.1934 -9.1934 -2.5267 -2.5267 -1.3385 -1.3385 -0.4463 -0.4463 -0.4217 -0.4217 0.0075 0.0075 0.2953 0.2953 0.8543 0.8543 1.3659 1.3659 1.4231 1.4231 7.6415 7.6415 8.9344 8.9344 9.0651 9.0651 9.2332 9.2333 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 0.1667 0.1599 ( 3366 PWs) bands (ev): -25.9600 -25.9600 -10.0339 -10.0339 -9.6226 -9.6226 -9.3675 -9.3675 -9.1865 -9.1865 -3.2334 -3.2334 -0.6692 -0.6692 -0.5416 -0.5416 -0.3813 -0.3813 -0.0740 -0.0740 0.2949 0.2949 1.0023 1.0023 1.6471 1.6471 1.7175 1.7175 7.2246 7.2246 8.4087 8.4087 8.5727 8.5727 9.1644 9.1644 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 0.1667 0.3198 ( 3367 PWs) bands (ev): -25.9599 -25.9599 -9.9877 -9.9877 -9.6252 -9.6252 -9.3681 -9.3681 -9.1735 -9.1735 -3.8597 -3.8597 -0.8418 -0.8418 -0.7141 -0.7141 -0.1214 -0.1214 0.2944 0.2944 0.6086 0.6086 1.0730 1.0730 2.1200 2.1200 2.2426 2.2426 6.4888 6.4888 7.4855 7.4855 8.1075 8.1076 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 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 ( 3355 PWs) bands (ev): -25.9567 -25.9567 -10.2696 -10.2696 -9.5998 -9.5998 -9.3484 -9.3484 -8.9857 -8.9857 -2.5156 -2.5156 -1.3173 -1.3173 -0.4716 -0.4716 -0.4160 -0.4160 0.0169 0.0169 0.2907 0.2907 0.6065 0.6065 1.2481 1.2481 1.6733 1.6733 6.6003 6.6003 8.6264 8.6265 9.4814 9.4814 9.7542 9.7542 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 0.3333 0.1599 ( 3356 PWs) bands (ev): -25.9566 -25.9566 -10.2450 -10.2450 -9.6019 -9.6019 -9.3487 -9.3487 -8.9740 -8.9740 -3.2241 -3.2241 -0.7355 -0.7355 -0.5693 -0.5693 -0.3544 -0.3544 -0.0728 -0.0728 0.2921 0.2921 1.0317 1.0317 1.5948 1.5948 1.6827 1.6827 6.1864 6.1864 8.6963 8.6963 8.7426 8.7426 9.6180 9.6180 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 0.3333 0.3198 ( 3354 PWs) bands (ev): -25.9565 -25.9565 -10.2047 -10.2047 -9.6053 -9.6053 -9.3491 -9.3491 -8.9528 -8.9528 -3.8519 -3.8519 -0.9658 -0.9658 -0.7545 -0.7545 -0.1171 -0.1171 0.2835 0.2835 0.7596 0.7596 1.3157 1.3157 1.8554 1.8554 2.1388 2.1388 5.4718 5.4718 7.7888 7.7888 8.5901 8.5901 9.7799 9.7799 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 = 0.0000-0.5000 0.0000 ( 3374 PWs) bands (ev): -25.9550 -25.9550 -10.3499 -10.3499 -9.5931 -9.5931 -9.3411 -9.3411 -8.8988 -8.8988 -2.5098 -2.5098 -1.3058 -1.3058 -0.4871 -0.4871 -0.4134 -0.4134 0.0198 0.0198 0.2916 0.2916 0.4597 0.4597 1.1903 1.1903 1.8809 1.8809 6.0665 6.0665 8.4981 8.4981 9.6492 9.6492 10.0606 10.0606 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 = 0.0000-0.5000 0.1599 ( 3362 PWs) bands (ev): -25.9549 -25.9549 -10.3262 -10.3262 -9.5950 -9.5950 -9.3413 -9.3413 -8.8861 -8.8861 -3.2196 -3.2196 -0.7764 -0.7764 -0.5793 -0.5793 -0.3432 -0.3432 -0.0748 -0.0748 0.2931 0.2931 0.9707 0.9707 1.5516 1.5516 1.8218 1.8218 5.6912 5.6912 8.7682 8.7682 8.8951 8.8951 9.5813 9.5813 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 = 0.0000-0.5000 0.3198 ( 3364 PWs) bands (ev): -25.9548 -25.9548 -10.2874 -10.2874 -9.5982 -9.5982 -9.3415 -9.3415 -8.8632 -8.8632 -3.8482 -3.8482 -1.0342 -1.0342 -0.7701 -0.7701 -0.1178 -0.1178 0.2783 0.2783 0.8324 0.8324 1.5042 1.5042 1.7147 1.7147 2.0921 2.0921 5.0003 5.0003 7.9696 7.9696 8.9186 8.9186 9.6529 9.6529 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 = 0.1667 0.1667-0.0000 ( 3354 PWs) bands (ev): -25.9584 -25.9584 -10.1154 -10.1154 -9.6183 -9.6183 -9.3893 -9.3893 -9.1182 -9.1182 -2.5218 -2.5218 -1.3233 -1.3233 -0.4529 -0.4529 -0.4233 -0.4233 0.0130 0.0130 0.2910 0.2910 0.8060 0.8060 1.2938 1.2938 1.5260 1.5260 7.4973 7.4973 8.7591 8.7591 9.0070 9.0070 9.1631 9.1631 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 = 0.1667 0.1667 0.1599 ( 3361 PWs) bands (ev): -25.9584 -25.9584 -10.0882 -10.0882 -9.6200 -9.6200 -9.3902 -9.3902 -9.1095 -9.1095 -3.2269 -3.2269 -0.6857 -0.6857 -0.5594 -0.5594 -0.3630 -0.3630 -0.0690 -0.0690 0.2932 0.2932 1.0560 1.0560 1.6264 1.6264 1.6800 1.6800 7.1629 7.1629 7.6891 7.6891 8.9565 8.9565 9.4511 9.7801 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 = 0.1667 0.1667 0.3198 ( 3357 PWs) bands (ev): -25.9582 -25.9582 -10.0439 -10.0439 -9.6225 -9.6225 -9.3915 -9.3915 -9.0933 -9.0933 -3.8530 -3.8530 -0.8726 -0.8726 -0.7416 -0.7416 -0.1132 -0.1132 0.2955 0.2955 0.6706 0.6706 1.1603 1.1603 2.0398 2.0398 2.1981 2.1981 6.5107 6.5107 6.7352 6.7352 8.6292 8.6293 9.4766 9.4766 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 = 0.1667 0.3333-0.0000 ( 3350 PWs) bands (ev): -25.9551 -25.9551 -10.2190 -10.2190 -9.6059 -9.6059 -9.3830 -9.3830 -9.0283 -9.0283 -2.5119 -2.5119 -1.2906 -1.2906 -0.4763 -0.4763 -0.4243 -0.4243 0.0171 0.0171 0.2912 0.2912 0.6662 0.6662 1.1786 1.1786 1.8207 1.8207 6.7708 6.7708 8.4619 8.4619 9.0121 9.0121 9.1585 9.1585 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 = 0.1667 0.3333 0.1599 ( 3358 PWs) bands (ev): -25.9551 -25.9551 -10.1942 -10.1942 -9.6075 -9.6075 -9.3837 -9.3837 -9.0172 -9.0172 -3.2139 -3.2139 -0.7300 -0.7300 -0.5851 -0.5851 -0.3293 -0.3293 -0.0665 -0.0665 0.2976 0.2976 1.0843 1.0843 1.5327 1.5327 1.8089 1.8089 6.3197 6.3197 7.7474 7.7474 8.8723 8.8723 9.8279 9.8279 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 = 0.1667 0.3333 0.3198 ( 3362 PWs) bands (ev): -25.9549 -25.9549 -10.1537 -10.1537 -9.6099 -9.6099 -9.3846 -9.3846 -8.9968 -8.9968 -3.8398 -3.8398 -0.9533 -0.9533 -0.7774 -0.7774 -0.1060 -0.1060 0.2966 0.2966 0.8030 0.8030 1.3964 1.3964 1.8830 1.8830 2.1150 2.1150 5.5622 5.5622 6.8789 6.8789 9.1019 9.1019 9.8561 9.8562 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 = 0.1667-0.5000 0.0000 ( 3368 PWs) bands (ev): -25.9535 -25.9535 -10.2687 -10.2687 -9.5982 -9.5982 -9.3696 -9.3696 -8.9976 -8.9976 -2.5069 -2.5069 -1.2729 -1.2729 -0.4920 -0.4920 -0.4242 -0.4242 0.0156 0.0156 0.2958 0.2958 0.5884 0.5884 1.1240 1.1240 2.0233 2.0233 6.2936 6.2936 8.3381 8.3381 8.9298 8.9298 9.4144 9.4144 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 = 0.1667-0.5000 0.1599 ( 3358 PWs) bands (ev): -25.9534 -25.9534 -10.2448 -10.2448 -9.5996 -9.5996 -9.3700 -9.3700 -8.9854 -8.9854 -3.2075 -3.2075 -0.7564 -0.7564 -0.5941 -0.5941 -0.3143 -0.3143 -0.0686 -0.0686 0.3034 0.3034 1.0615 1.0615 1.4842 1.4842 1.9609 1.9609 5.8432 5.8432 7.9429 7.9429 8.6449 8.6449 9.8800 9.8800 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 = 0.1667-0.5000 0.3198 ( 3364 PWs) bands (ev): -25.9533 -25.9533 -10.2060 -10.2060 -9.6020 -9.6020 -9.3707 -9.3707 -8.9634 -8.9634 -3.8333 -3.8333 -0.9983 -0.9983 -0.7898 -0.7898 -0.1065 -0.1065 0.2970 0.2970 0.8682 0.8682 1.5780 1.5780 1.7877 1.7877 2.0797 2.0797 5.0836 5.0836 7.0244 7.0244 9.4922 9.4922 9.5414 9.5414 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 0.3333-0.0000 ( 3348 PWs) bands (ev): -25.9520 -25.9520 -10.1075 -10.1075 -9.6216 -9.6216 -9.4231 -9.4231 -9.1498 -9.1498 -2.5047 -2.5047 -1.2326 -1.2326 -0.4929 -0.4929 -0.4431 -0.4431 0.0054 0.0054 0.3174 0.3174 0.7785 0.7785 1.0681 1.0681 2.1376 2.1376 7.0637 7.0637 8.1813 8.1813 8.2299 8.2299 8.4373 8.4373 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 0.3333 0.1599 ( 3354 PWs) bands (ev): -25.9519 -25.9519 -10.0823 -10.0823 -9.6217 -9.6217 -9.4244 -9.4244 -9.1399 -9.1399 -3.1937 -3.1937 -0.7274 -0.7274 -0.6080 -0.6080 -0.2803 -0.2803 -0.0673 -0.0673 0.3240 0.3240 1.1904 1.1904 1.4485 1.4485 2.0706 2.0706 6.5417 6.5417 6.7822 6.7822 8.6631 8.6631 9.7111 9.7111 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 0.3333 0.3198 ( 3366 PWs) bands (ev): -25.9518 -25.9518 -10.0416 -10.0416 -9.6215 -9.6215 -9.4264 -9.4264 -9.1215 -9.1215 -3.8155 -3.8155 -0.9397 -0.9397 -0.8111 -0.8111 -0.0990 -0.0990 0.3289 0.3289 0.8971 0.8971 1.6105 1.6105 1.9444 1.9444 2.0675 2.0675 5.7076 5.7076 5.7992 5.7992 9.3310 9.3310 10.1226 10.1226 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 = 0.3333-0.5000 0.0000 ( 3344 PWs) bands (ev): -25.9504 -25.9504 -10.0473 -10.0473 -9.6233 -9.6233 -9.4183 -9.4183 -9.2459 -9.2459 -2.5011 -2.5011 -1.2008 -1.2008 -0.5073 -0.5073 -0.4511 -0.4511 -0.0048 -0.0048 0.3395 0.3395 0.8366 0.8366 1.0135 1.0135 2.3266 2.3266 6.9463 6.9463 8.0628 8.0628 8.2060 8.2060 8.3038 8.3038 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 = 0.3333-0.5000 0.1599 ( 3348 PWs) bands (ev): -25.9503 -25.9503 -10.0223 -10.0223 -9.6224 -9.6224 -9.4195 -9.4195 -9.2369 -9.2369 -3.1836 -3.1836 -0.7311 -0.7311 -0.6140 -0.6140 -0.2568 -0.2568 -0.0729 -0.0729 0.3434 0.3434 1.2516 1.2516 1.4001 1.4001 2.2359 2.2359 6.1862 6.1862 6.8583 6.8583 8.5130 8.5130 9.6591 9.6591 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 = 0.3333-0.5000 0.3198 ( 3350 PWs) bands (ev): -25.9502 -25.9502 -9.9823 -9.9823 -9.6204 -9.6204 -9.4213 -9.4213 -9.2199 -9.2199 -3.8034 -3.8034 -0.9422 -0.9422 -0.8182 -0.8182 -0.1016 -0.1016 0.3461 0.3461 0.9453 0.9453 1.7665 1.7665 1.9517 1.9517 2.0655 2.0655 5.2482 5.2482 5.8566 5.8566 9.4015 9.4015 10.0999 10.0999 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 =-0.5000-0.5000 0.0000 ( 3384 PWs) bands (ev): -25.9489 -25.9489 -9.8207 -9.8207 -9.6956 -9.6956 -9.4398 -9.4398 -9.4286 -9.4286 -2.4982 -2.4982 -1.1605 -1.1605 -0.5210 -0.5210 -0.4648 -0.4648 -0.0192 -0.0192 0.3719 0.3719 0.9583 0.9583 0.9659 0.9659 2.5013 2.5013 7.7128 7.7128 7.8496 7.8496 7.9270 7.9270 7.9649 7.9650 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 =-0.5000-0.5000 0.1599 ( 3344 PWs) bands (ev): -25.9488 -25.9488 -9.7839 -9.7839 -9.6967 -9.6967 -9.4420 -9.4420 -9.4285 -9.4285 -3.1716 -3.1716 -0.7272 -0.7272 -0.6171 -0.6171 -0.2286 -0.2286 -0.0814 -0.0814 0.3709 0.3709 1.3336 1.3336 1.3849 1.3849 2.3979 2.3979 6.3402 6.3402 6.4384 6.4384 8.6057 8.6057 9.4487 9.4487 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 =-0.5000-0.5000 0.3198 ( 3340 PWs) bands (ev): -25.9487 -25.9487 -9.7215 -9.7215 -9.6987 -9.6987 -9.4456 -9.4456 -9.4283 -9.4283 -3.7886 -3.7886 -0.9292 -0.9292 -0.8194 -0.8194 -0.1058 -0.1058 0.3732 0.3732 0.9855 0.9855 1.8779 1.8779 2.0334 2.0334 2.0952 2.0952 5.2864 5.2864 5.3831 5.3831 9.4046 9.4047 10.6814 10.6814 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 3.8278 ev ! total energy = -167.82193021 Ry Harris-Foulkes estimate = -167.82193021 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.59035057 Ry hartree contribution = 49.77241871 Ry xc contribution = -42.64991372 Ry ewald contribution = -104.35408462 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KAgC2.save init_run : 0.96s CPU 1.29s WALL ( 1 calls) electrons : 15.14s CPU 16.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 12.22s CPU 13.37s WALL ( 8 calls) sum_band : 2.38s CPU 2.41s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.53s CPU 0.55s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 510 calls) cegterg : 11.63s CPU 11.85s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.52s WALL ( 240 calls) addusdens : 0.41s CPU 0.42s WALL ( 8 calls) Called by *egterg: h_psi : 7.61s CPU 7.78s WALL ( 1023 calls) s_psi : 0.45s CPU 0.43s WALL ( 1023 calls) g_psi : 0.01s CPU 0.02s WALL ( 753 calls) cdiaghg : 3.24s CPU 3.32s WALL ( 993 calls) cegterg:over : 0.28s CPU 0.28s WALL ( 753 calls) cegterg:upda : 0.24s CPU 0.23s WALL ( 753 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 240 calls) cdiaghg:chol : 0.22s CPU 0.19s WALL ( 993 calls) cdiaghg:inve : 0.06s CPU 0.09s WALL ( 993 calls) cdiaghg:para : 0.16s CPU 0.20s WALL ( 1986 calls) Called by h_psi: h_psi:vloc : 6.79s CPU 6.93s WALL ( 1023 calls) h_psi:vnl : 0.80s CPU 0.83s WALL ( 1023 calls) add_vuspsi : 0.44s CPU 0.42s WALL ( 1023 calls) General routines calbec : 0.48s CPU 0.52s WALL ( 1263 calls) fft : 0.09s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 7.56s CPU 7.68s WALL ( 114424 calls) interpolate : 0.02s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.08s CPU 3.18s WALL ( 114755 calls) PWSCF : 19.02s CPU 24.07s WALL This run was terminated on: 16: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=