Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:40 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 56 32 9 1113 482 81 Max 58 33 10 1114 493 84 Sum 2027 1171 357 40103 17517 2989 bravais-lattice index = 14 lattice parameter (alat) = 8.8176 a.u. unit-cell volume = 401.6436 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 47.0000 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)= 8.817617 celldm(2)= 1.000000 celldm(3)= 0.587216 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.068154 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.068154 0.997675 0.000000 ) a(3) = ( 0.000000 0.000000 0.587216 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.068313 -0.000000 ) b(2) = ( 0.000000 1.002331 -0.000000 ) b(3) = ( 0.000000 0.000000 1.702950 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 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. # 4 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) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 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 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2128687), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4257374), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6386062), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8514749), wk = 0.0050000 k( 6) = ( 0.0000000 0.2004661 -0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2004661 0.2128687), wk = 0.0200000 k( 8) = ( 0.0000000 0.2004661 0.4257374), wk = 0.0200000 k( 9) = ( 0.0000000 0.2004661 0.6386062), wk = 0.0200000 k( 10) = ( 0.0000000 0.2004661 -0.8514749), wk = 0.0100000 k( 11) = ( 0.0000000 0.4009322 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4009322 0.2128687), wk = 0.0200000 k( 13) = ( 0.0000000 0.4009322 0.4257374), wk = 0.0200000 k( 14) = ( 0.0000000 0.4009322 0.6386062), wk = 0.0200000 k( 15) = ( 0.0000000 0.4009322 -0.8514749), wk = 0.0100000 k( 16) = ( 0.2000000 0.0136626 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.0136626 0.2128687), wk = 0.0200000 k( 18) = ( 0.2000000 0.0136626 0.4257374), wk = 0.0200000 k( 19) = ( 0.2000000 0.0136626 0.6386062), wk = 0.0200000 k( 20) = ( 0.2000000 0.0136626 -0.8514749), wk = 0.0100000 k( 21) = ( 0.2000000 0.2141287 -0.0000000), wk = 0.0100000 k( 22) = ( 0.2000000 0.2141287 0.2128687), wk = 0.0200000 k( 23) = ( 0.2000000 0.2141287 0.4257374), wk = 0.0200000 k( 24) = ( 0.2000000 0.2141287 0.6386062), wk = 0.0200000 k( 25) = ( 0.2000000 0.2141287 -0.8514749), wk = 0.0100000 k( 26) = ( 0.2000000 0.4145949 -0.0000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.4145949 0.2128687), wk = 0.0200000 k( 28) = ( 0.2000000 0.4145949 0.4257374), wk = 0.0200000 k( 29) = ( 0.2000000 0.4145949 0.6386062), wk = 0.0200000 k( 30) = ( 0.2000000 0.4145949 -0.8514749), wk = 0.0100000 k( 31) = ( 0.2000000 -0.3872696 0.0000000), wk = 0.0100000 k( 32) = ( 0.2000000 -0.3872696 0.2128687), wk = 0.0200000 k( 33) = ( 0.2000000 -0.3872696 0.4257374), wk = 0.0200000 k( 34) = ( 0.2000000 -0.3872696 0.6386062), wk = 0.0200000 k( 35) = ( 0.2000000 -0.3872696 -0.8514749), wk = 0.0100000 k( 36) = ( 0.2000000 -0.1868035 -0.0000000), wk = 0.0100000 k( 37) = ( 0.2000000 -0.1868035 0.2128687), wk = 0.0200000 k( 38) = ( 0.2000000 -0.1868035 0.4257374), wk = 0.0200000 k( 39) = ( 0.2000000 -0.1868035 0.6386062), wk = 0.0200000 k( 40) = ( 0.2000000 -0.1868035 -0.8514749), wk = 0.0100000 k( 41) = ( 0.4000000 0.0273252 -0.0000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.0273252 0.2128687), wk = 0.0200000 k( 43) = ( 0.4000000 0.0273252 0.4257374), wk = 0.0200000 k( 44) = ( 0.4000000 0.0273252 0.6386062), wk = 0.0200000 k( 45) = ( 0.4000000 0.0273252 -0.8514749), wk = 0.0100000 k( 46) = ( 0.4000000 0.2277913 -0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 0.2277913 0.2128687), wk = 0.0200000 k( 48) = ( 0.4000000 0.2277913 0.4257374), wk = 0.0200000 k( 49) = ( 0.4000000 0.2277913 0.6386062), wk = 0.0200000 k( 50) = ( 0.4000000 0.2277913 -0.8514749), wk = 0.0100000 k( 51) = ( 0.4000000 0.4282575 -0.0000000), wk = 0.0100000 k( 52) = ( 0.4000000 0.4282575 0.2128687), wk = 0.0200000 k( 53) = ( 0.4000000 0.4282575 0.4257374), wk = 0.0200000 k( 54) = ( 0.4000000 0.4282575 0.6386062), wk = 0.0200000 k( 55) = ( 0.4000000 0.4282575 -0.8514749), wk = 0.0100000 k( 56) = ( 0.4000000 -0.3736070 -0.0000000), wk = 0.0100000 k( 57) = ( 0.4000000 -0.3736070 0.2128687), wk = 0.0200000 k( 58) = ( 0.4000000 -0.3736070 0.4257374), wk = 0.0200000 k( 59) = ( 0.4000000 -0.3736070 0.6386062), wk = 0.0200000 k( 60) = ( 0.4000000 -0.3736070 -0.8514749), wk = 0.0100000 k( 61) = ( 0.4000000 -0.1731409 -0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.1731409 0.2128687), wk = 0.0200000 k( 63) = ( 0.4000000 -0.1731409 0.4257374), wk = 0.0200000 k( 64) = ( 0.4000000 -0.1731409 0.6386062), wk = 0.0200000 k( 65) = ( 0.4000000 -0.1731409 -0.8514749), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0200000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0200000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 16) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0200000 k( 18) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0200000 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 22) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0200000 k( 23) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0200000 k( 25) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 26) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0200000 k( 28) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 29) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0200000 k( 30) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 31) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 32) = ( 0.2000000 -0.4000000 0.1250000), wk = 0.0200000 k( 33) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.2000000 -0.4000000 0.3750000), wk = 0.0200000 k( 35) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 36) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 37) = ( 0.2000000 -0.2000000 0.1250000), wk = 0.0200000 k( 38) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 39) = ( 0.2000000 -0.2000000 0.3750000), wk = 0.0200000 k( 40) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0200000 k( 43) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0200000 k( 45) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 46) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 0.2000000 0.1250000), wk = 0.0200000 k( 48) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 49) = ( 0.4000000 0.2000000 0.3750000), wk = 0.0200000 k( 50) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 51) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 52) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0200000 k( 53) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 54) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0200000 k( 55) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 56) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 57) = ( 0.4000000 -0.4000000 0.1250000), wk = 0.0200000 k( 58) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 59) = ( 0.4000000 -0.4000000 0.3750000), wk = 0.0200000 k( 60) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 61) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.2000000 0.1250000), wk = 0.0200000 k( 63) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 64) = ( 0.4000000 -0.2000000 0.3750000), wk = 0.0200000 k( 65) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 Dense grid: 40103 G-vectors FFT dimensions: ( 54, 54, 30) Smooth grid: 17517 G-vectors FFT dimensions: ( 40, 40, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 128, 34) NL pseudopotentials 0.07 Mb ( 64, 76) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1114) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 128, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99955, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 6.5 secs total energy = -147.00661609 Ry Harris-Foulkes estimate = -147.77234050 Ry estimated scf accuracy < 0.99953445 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 2.7 total cpu time spent up to now is 9.4 secs total energy = -146.94918071 Ry Harris-Foulkes estimate = -147.93634814 Ry estimated scf accuracy < 2.34548504 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 2.5 total cpu time spent up to now is 12.1 secs total energy = -147.30051592 Ry Harris-Foulkes estimate = -147.68155755 Ry estimated scf accuracy < 1.57878599 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 1.2 total cpu time spent up to now is 14.2 secs total energy = -147.46473203 Ry Harris-Foulkes estimate = -147.46984356 Ry estimated scf accuracy < 0.01267846 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 3.9 total cpu time spent up to now is 18.1 secs total energy = -147.47157182 Ry Harris-Foulkes estimate = -147.47300506 Ry estimated scf accuracy < 0.00326477 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.7 total cpu time spent up to now is 20.7 secs total energy = -147.47205370 Ry Harris-Foulkes estimate = -147.47227284 Ry estimated scf accuracy < 0.00049861 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.2 total cpu time spent up to now is 23.7 secs total energy = -147.47221086 Ry Harris-Foulkes estimate = -147.47221452 Ry estimated scf accuracy < 0.00001740 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 2.8 total cpu time spent up to now is 26.5 secs total energy = -147.47221777 Ry Harris-Foulkes estimate = -147.47221793 Ry estimated scf accuracy < 0.00000095 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 3.3 total cpu time spent up to now is 29.7 secs total energy = -147.47221823 Ry Harris-Foulkes estimate = -147.47221843 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 32.0 secs total energy = -147.47221829 Ry Harris-Foulkes estimate = -147.47221830 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-11, avg # of iterations = 3.6 total cpu time spent up to now is 35.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2189 PWs) bands (ev): -18.0538 -18.0538 -16.7259 -16.7259 -7.1984 -7.1984 -3.1524 -3.1524 -2.9391 -2.9391 -2.2395 -2.2395 -2.0726 -2.0726 -1.4712 -1.4712 -1.0469 -1.0469 -0.2513 -0.2513 0.1695 0.1695 0.3965 0.3965 3.8330 3.8330 6.0886 6.0886 9.5516 9.5516 9.6503 9.6503 11.5717 11.8950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2129 ( 2173 PWs) bands (ev): -17.9612 -17.9612 -16.3259 -16.3259 -7.6809 -7.6809 -4.6200 -4.6200 -4.4279 -4.4279 -1.8830 -1.8830 -1.7989 -1.7989 -1.4595 -1.4595 -1.0063 -1.0063 -0.9149 -0.9149 2.0336 2.0336 2.2847 2.2847 4.0776 4.0776 5.8709 5.8709 8.8946 8.8946 8.9907 8.9907 11.8331 12.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8554 0.8554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4257 ( 2205 PWs) bands (ev): -17.7214 -17.7214 -15.1590 -15.1590 -8.7039 -8.7039 -6.4139 -6.4139 -6.2525 -6.2525 -3.2257 -3.2257 -1.3763 -1.3763 -1.1963 -1.1963 -1.1352 -1.1352 -0.9063 -0.9063 4.1734 4.1734 5.1401 5.1401 5.3737 5.3737 7.2588 7.2588 7.3439 7.3439 7.4040 7.4040 12.6238 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6386 ( 2184 PWs) bands (ev): -17.4512 -17.4512 -13.3930 -13.3930 -9.6136 -9.6136 -7.5866 -7.5866 -7.4454 -7.4454 -6.2364 -6.2364 -1.2806 -1.2806 -0.8046 -0.8046 -0.2702 -0.2702 -0.2259 -0.2259 4.4508 4.4508 5.3913 5.3913 5.5622 5.5622 8.3007 8.3007 8.5476 8.5476 9.7692 9.7692 13.0435 13.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8515 ( 2184 PWs) bands (ev): -17.3278 -17.3278 -12.0674 -12.0674 -9.9719 -9.9719 -8.0679 -8.0679 -7.9751 -7.9751 -7.8545 -7.8545 -1.2409 -1.2409 -0.7619 -0.7619 0.2911 0.2911 0.3225 0.3225 4.5322 4.5322 4.6136 4.6136 4.7058 4.7058 9.9443 9.9443 10.1390 10.1390 11.4797 11.4797 12.7567 12.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005-0.0000 ( 2184 PWs) bands (ev): -18.0511 -18.0511 -16.7272 -16.7272 -7.1983 -7.1983 -3.1534 -3.1534 -2.9405 -2.9405 -2.3348 -2.3348 -2.1469 -2.1469 -1.4036 -1.4036 -0.9851 -0.9851 -0.1850 -0.1850 0.1932 0.1932 0.4397 0.4397 3.7354 3.7354 6.0895 6.0895 9.5241 9.5241 9.6514 9.6514 11.0992 11.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005 0.2129 ( 2191 PWs) bands (ev): -17.9590 -17.9590 -16.3269 -16.3269 -7.6797 -7.6797 -4.6182 -4.6182 -4.4263 -4.4263 -2.0949 -2.0949 -1.9142 -1.9142 -1.3735 -1.3735 -0.9360 -0.9360 -0.6262 -0.6262 1.9504 1.9504 2.2112 2.2112 4.1784 4.1784 5.7685 5.7685 8.9547 8.9547 8.9996 8.9996 11.4680 11.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005 0.4257 ( 2187 PWs) bands (ev): -17.7199 -17.7199 -15.1593 -15.1593 -8.7011 -8.7011 -6.4138 -6.4138 -6.2526 -6.2526 -3.2556 -3.2556 -1.4846 -1.4846 -1.2257 -1.2257 -1.0786 -1.0786 -0.7835 -0.7835 4.2736 4.2736 5.0974 5.0974 5.3309 5.3309 6.9448 6.9448 7.3934 7.3934 7.6461 7.6461 12.2496 12.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005 0.6386 ( 2188 PWs) bands (ev): -17.4504 -17.4504 -13.3931 -13.3931 -9.6101 -9.6101 -7.5872 -7.5872 -7.4462 -7.4462 -6.2377 -6.2377 -1.2933 -1.2933 -0.8332 -0.8332 -0.2726 -0.2726 -0.2054 -0.2054 4.2896 4.2896 5.5477 5.5477 5.8523 5.8523 8.1651 8.1651 8.4463 8.4463 9.5865 9.5865 13.0957 13.0958 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 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2005-0.8515 ( 2184 PWs) bands (ev): -17.3272 -17.3272 -12.0671 -12.0671 -9.9686 -9.9686 -8.0677 -8.0677 -7.9757 -7.9757 -7.8553 -7.8553 -1.2430 -1.2430 -0.7660 -0.7660 0.2800 0.2800 0.3138 0.3138 3.8982 3.8982 4.7037 4.7037 5.5425 5.5425 9.8819 9.8819 10.0949 10.0949 10.8215 10.8215 13.1825 13.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4009-0.0000 ( 2191 PWs) bands (ev): -18.0468 -18.0468 -16.7292 -16.7292 -7.1983 -7.1983 -3.1557 -3.1557 -2.9433 -2.9433 -2.4809 -2.4809 -2.2283 -2.2283 -1.3134 -1.3134 -0.8749 -0.8749 -0.1556 -0.1556 0.1605 0.1605 0.6428 0.6428 3.5512 3.5512 6.0908 6.0908 9.5272 9.5272 9.7327 9.7327 10.3022 10.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4009 0.2129 ( 2192 PWs) bands (ev): -17.9554 -17.9554 -16.3284 -16.3284 -7.6777 -7.6777 -4.6152 -4.6152 -4.4228 -4.4228 -2.3368 -2.3368 -2.0329 -2.0329 -1.2861 -1.2861 -0.8303 -0.8303 -0.2354 -0.2354 1.7632 1.7632 2.1181 2.1181 4.3683 4.3683 5.5636 5.5636 9.0359 9.0359 9.1164 9.1164 10.6433 10.6433 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 k = 0.0000 0.4009 0.4257 ( 2188 PWs) bands (ev): -17.7176 -17.7176 -15.1600 -15.1600 -8.6966 -8.6966 -6.4142 -6.4142 -6.2528 -6.2528 -3.3045 -3.3045 -1.5988 -1.5988 -1.2542 -1.2542 -1.0073 -1.0073 -0.6433 -0.6433 4.5072 4.5072 4.9507 4.9507 5.2636 5.2636 6.6882 6.6882 7.4149 7.4149 7.8614 7.8614 11.5673 11.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4009 0.6386 ( 2182 PWs) bands (ev): -17.4492 -17.4492 -13.3931 -13.3931 -9.6044 -9.6044 -7.5884 -7.5884 -7.4472 -7.4472 -6.2399 -6.2399 -1.3170 -1.3170 -0.8675 -0.8675 -0.3037 -0.3037 -0.1527 -0.1527 4.1269 4.1269 5.6518 5.6518 6.6135 6.6135 7.6525 7.6525 8.3154 8.3154 9.2840 9.2840 12.7409 12.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4009-0.8515 ( 2192 PWs) bands (ev): -17.3264 -17.3264 -12.0669 -12.0669 -9.9632 -9.9632 -8.0673 -8.0673 -7.9772 -7.9772 -7.8566 -7.8566 -1.2476 -1.2476 -0.7713 -0.7713 0.2587 0.2587 0.3036 0.3036 3.5280 3.5280 4.8017 4.8017 6.4563 6.4563 9.6475 9.6475 9.7820 9.7820 10.0581 10.0581 13.3900 13.3900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0137-0.0000 ( 2184 PWs) bands (ev): -18.0511 -18.0511 -16.7272 -16.7272 -7.1983 -7.1983 -3.1534 -3.1534 -2.9405 -2.9405 -2.3348 -2.3348 -2.1469 -2.1469 -1.4036 -1.4036 -0.9851 -0.9851 -0.1850 -0.1850 0.1932 0.1932 0.4397 0.4397 3.7354 3.7354 6.0895 6.0895 9.5241 9.5241 9.6514 9.6514 11.0992 11.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0137 0.2129 ( 2191 PWs) bands (ev): -17.9590 -17.9590 -16.3269 -16.3269 -7.6797 -7.6797 -4.6182 -4.6182 -4.4263 -4.4263 -2.0949 -2.0949 -1.9142 -1.9142 -1.3735 -1.3735 -0.9360 -0.9360 -0.6262 -0.6262 1.9504 1.9504 2.2112 2.2112 4.1784 4.1784 5.7685 5.7685 8.9547 8.9547 8.9996 8.9996 11.4680 11.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0137 0.4257 ( 2187 PWs) bands (ev): -17.7199 -17.7199 -15.1593 -15.1593 -8.7011 -8.7011 -6.4138 -6.4138 -6.2526 -6.2526 -3.2556 -3.2556 -1.4846 -1.4846 -1.2257 -1.2257 -1.0786 -1.0786 -0.7835 -0.7835 4.2736 4.2736 5.0974 5.0974 5.3309 5.3309 6.9448 6.9448 7.3934 7.3934 7.6461 7.6461 12.2496 12.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0137 0.6386 ( 2188 PWs) bands (ev): -17.4504 -17.4504 -13.3931 -13.3931 -9.6101 -9.6101 -7.5872 -7.5872 -7.4462 -7.4462 -6.2377 -6.2377 -1.2933 -1.2933 -0.8332 -0.8332 -0.2726 -0.2726 -0.2054 -0.2054 4.2896 4.2896 5.5477 5.5477 5.8523 5.8523 8.1651 8.1651 8.4463 8.4463 9.5865 9.5865 13.0957 13.0957 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 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0137-0.8515 ( 2184 PWs) bands (ev): -17.3272 -17.3272 -12.0671 -12.0671 -9.9686 -9.9686 -8.0677 -8.0677 -7.9757 -7.9757 -7.8553 -7.8553 -1.2430 -1.2430 -0.7660 -0.7660 0.2800 0.2800 0.3138 0.3138 3.8982 3.8982 4.7037 4.7037 5.5425 5.5425 9.8819 9.8819 10.0949 10.0949 10.8215 10.8215 13.1825 13.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2141-0.0000 ( 2191 PWs) bands (ev): -18.0485 -18.0485 -16.7286 -16.7286 -7.1983 -7.1983 -3.1545 -3.1545 -2.9421 -2.9421 -2.4241 -2.4241 -2.1734 -2.1734 -1.3732 -1.3732 -0.9629 -0.9629 -0.1068 -0.1068 0.2180 0.2180 0.4855 0.4855 3.6481 3.6481 6.0903 6.0903 9.3259 9.3259 9.7164 9.7164 11.3433 11.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2141 0.2129 ( 2181 PWs) bands (ev): -17.9568 -17.9568 -16.3277 -16.3277 -7.6785 -7.6785 -4.6168 -4.6168 -4.4259 -4.4259 -2.2732 -2.2732 -1.8826 -1.8826 -1.3656 -1.3656 -0.9553 -0.9553 -0.3644 -0.3644 1.8789 1.8789 2.1550 2.1550 4.2689 4.2689 5.6797 5.6797 8.8000 8.8000 9.1437 9.1437 11.7824 11.7825 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 k = 0.2000 0.2141 0.4257 ( 2195 PWs) bands (ev): -17.7185 -17.7185 -15.1597 -15.1597 -8.6984 -8.6984 -6.4141 -6.4141 -6.2537 -6.2537 -3.2786 -3.2786 -1.5329 -1.5329 -1.2635 -1.2635 -1.0438 -1.0438 -0.7062 -0.7062 4.3857 4.3857 5.0680 5.0680 5.2885 5.2885 6.8125 6.8125 7.3432 7.3432 7.7630 7.7630 12.4129 12.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2141 0.6386 ( 2183 PWs) bands (ev): -17.4497 -17.4497 -13.3931 -13.3931 -9.6066 -9.6066 -7.5878 -7.5878 -7.4473 -7.4473 -6.2386 -6.2386 -1.3053 -1.3053 -0.8532 -0.8532 -0.2457 -0.2457 -0.2226 -0.2226 4.2271 4.2271 5.4533 5.4533 6.3091 6.3091 8.0104 8.0104 8.3463 8.3463 9.4320 9.4320 13.2389 13.2389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2141-0.8515 ( 2202 PWs) bands (ev): -17.3267 -17.3267 -12.0670 -12.0670 -9.9653 -9.9653 -8.0675 -8.0675 -7.9764 -7.9764 -7.8566 -7.8566 -1.2450 -1.2450 -0.7686 -0.7686 0.2701 0.2701 0.3049 0.3049 3.7512 3.7512 4.6068 4.6068 6.0584 6.0584 9.8490 9.8490 10.0502 10.0502 10.3893 10.3893 13.1584 13.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4146-0.0000 ( 2189 PWs) bands (ev): -18.0454 -18.0454 -16.7291 -16.7291 -7.1981 -7.1981 -3.1554 -3.1554 -2.9433 -2.9433 -2.4816 -2.4816 -2.2457 -2.2457 -1.3446 -1.3446 -0.9392 -0.9392 -0.0307 -0.0307 0.1979 0.1979 0.6077 0.6077 3.5549 3.5549 6.0920 6.0920 9.2085 9.2085 9.5064 9.5064 10.9688 10.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4146 0.2129 ( 2193 PWs) bands (ev): -17.9541 -17.9541 -16.3282 -16.3282 -7.6771 -7.6771 -4.6238 -4.6238 -4.4330 -4.4330 -2.3079 -2.3079 -1.9804 -1.9804 -1.3170 -1.3170 -0.8972 -0.8972 -0.2543 -0.2543 1.8168 1.8168 2.1167 2.1167 4.4094 4.4094 5.5719 5.5719 8.7567 8.7567 9.0463 9.0463 11.1114 11.1114 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 k = 0.2000 0.4146 0.4257 ( 2183 PWs) bands (ev): -17.7166 -17.7166 -15.1596 -15.1596 -8.6953 -8.6953 -6.4194 -6.4194 -6.2588 -6.2588 -3.2713 -3.2713 -1.5674 -1.5674 -1.2686 -1.2686 -1.0364 -1.0364 -0.6901 -0.6901 4.6161 4.6161 4.9855 4.9855 5.2562 5.2562 6.6552 6.6552 7.3411 7.3411 7.7335 7.7335 11.8545 11.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4146 0.6386 ( 2172 PWs) bands (ev): -17.4484 -17.4484 -13.3929 -13.3929 -9.6027 -9.6027 -7.5919 -7.5919 -7.4514 -7.4514 -6.2338 -6.2338 -1.3048 -1.3048 -0.8513 -0.8513 -0.2963 -0.2963 -0.1995 -0.1995 4.2535 4.2535 5.4495 5.4495 6.5919 6.5919 7.7362 7.7362 8.2884 8.2884 9.2610 9.2610 12.8485 12.8485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4146-0.8515 ( 2176 PWs) bands (ev): -17.3257 -17.3257 -12.0666 -12.0666 -9.9614 -9.9614 -8.0642 -8.0642 -7.9800 -7.9800 -7.8602 -7.8602 -1.2399 -1.2399 -0.7620 -0.7620 0.2564 0.2564 0.2939 0.2939 3.6585 3.6585 4.6202 4.6202 6.3627 6.3627 9.7944 9.7944 9.8829 9.8829 10.0239 10.0239 12.9670 12.9670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3873 0.0000 ( 2190 PWs) bands (ev): -18.0461 -18.0461 -16.7282 -16.7282 -7.1979 -7.1979 -3.1548 -3.1548 -2.9423 -2.9423 -2.4293 -2.4293 -2.2673 -2.2673 -1.3659 -1.3659 -0.9608 -0.9608 -0.0187 -0.0187 0.2204 0.2204 0.5506 0.5506 3.5976 3.5976 6.0923 6.0923 9.2606 9.2606 9.3893 9.3893 10.9334 10.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3873 0.2129 ( 2198 PWs) bands (ev): -17.9547 -17.9547 -16.3276 -16.3276 -7.6774 -7.6774 -4.6294 -4.6294 -4.4375 -4.4375 -2.1805 -2.1805 -2.0257 -2.0257 -1.3283 -1.3283 -0.9001 -0.9001 -0.3779 -0.3779 1.8464 1.8464 2.1562 2.1562 4.3871 4.3871 5.6198 5.6198 8.7699 8.7699 8.9534 8.9534 11.0766 11.0766 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 k = 0.2000-0.3873 0.4257 ( 2184 PWs) bands (ev): -17.7168 -17.7168 -15.1592 -15.1592 -8.6962 -8.6962 -6.4223 -6.4223 -6.2611 -6.2611 -3.2429 -3.2429 -1.5347 -1.5347 -1.2552 -1.2552 -1.0695 -1.0695 -0.7407 -0.7407 4.5920 4.5920 5.0149 5.0149 5.2809 5.2809 6.6985 6.6985 7.3409 7.3409 7.6415 7.6415 11.8322 11.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3873 0.6386 ( 2174 PWs) bands (ev): -17.4484 -17.4484 -13.3927 -13.3927 -9.6037 -9.6037 -7.5938 -7.5938 -7.4529 -7.4529 -6.2301 -6.2301 -1.2912 -1.2912 -0.8331 -0.8331 -0.3128 -0.3128 -0.2087 -0.2087 4.3422 4.3422 5.4123 5.4123 6.3341 6.3341 7.8276 7.8276 8.3512 8.3512 9.3092 9.3092 12.8330 12.8330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3873-0.8515 ( 2178 PWs) bands (ev): -17.3257 -17.3257 -12.0666 -12.0666 -9.9623 -9.9623 -8.0623 -8.0623 -7.9817 -7.9817 -7.8615 -7.8615 -1.2345 -1.2345 -0.7563 -0.7563 0.2600 0.2600 0.2937 0.2937 3.7607 3.7607 4.5966 4.5966 6.1032 6.1032 9.8005 9.8005 10.0289 10.0289 10.0680 10.0680 13.2533 13.2534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1868-0.0000 ( 2200 PWs) bands (ev): -18.0497 -18.0497 -16.7270 -16.7270 -7.1981 -7.1981 -3.1537 -3.1537 -2.9408 -2.9408 -2.3110 -2.3110 -2.2302 -2.2302 -1.4120 -1.4120 -1.0011 -1.0011 -0.0896 -0.0896 0.2685 0.2685 0.3888 0.3888 3.7103 3.7103 6.0907 6.0907 9.3055 9.3055 9.6556 9.6556 11.1646 11.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1868 0.2129 ( 2197 PWs) bands (ev): -17.9577 -17.9577 -16.3267 -16.3267 -7.6790 -7.6790 -4.6263 -4.6263 -4.4328 -4.4328 -2.0587 -2.0587 -1.9351 -1.9351 -1.3996 -1.3996 -0.9771 -0.9771 -0.5513 -0.5513 1.9147 1.9147 2.2223 2.2223 4.2402 4.2402 5.7479 5.7479 8.7458 8.7458 9.0875 9.0875 11.5464 11.5464 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 k = 0.2000-0.1868 0.4257 ( 2186 PWs) bands (ev): -17.7189 -17.7189 -15.1590 -15.1590 -8.6998 -8.6998 -6.4189 -6.4189 -6.2572 -6.2572 -3.2332 -3.2332 -1.4572 -1.4572 -1.2564 -1.2564 -1.1009 -1.1009 -0.7923 -0.7923 4.3710 4.3710 5.0961 5.0961 5.3214 5.3214 6.9168 6.9168 7.2972 7.2972 7.6339 7.6339 12.3457 12.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1868 0.6386 ( 2189 PWs) bands (ev): -17.4497 -17.4497 -13.3929 -13.3929 -9.6083 -9.6083 -7.5910 -7.5910 -7.4498 -7.4498 -6.2325 -6.2325 -1.2846 -1.2846 -0.8213 -0.8213 -0.2860 -0.2860 -0.2250 -0.2250 4.3997 4.3997 5.2986 5.2986 6.0761 6.0761 8.0426 8.0426 8.4407 8.4407 9.5092 9.5092 13.0865 13.0866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1868-0.8515 ( 2174 PWs) bands (ev): -17.3266 -17.3266 -12.0667 -12.0667 -9.9668 -9.9668 -8.0646 -8.0646 -7.9789 -7.9789 -7.8584 -7.8584 -1.2364 -1.2364 -0.7588 -0.7588 0.2766 0.2766 0.3039 0.3039 4.0286 4.0286 4.4448 4.4448 5.7095 5.7095 9.8618 9.8618 10.0665 10.0665 10.6202 10.6202 13.5228 13.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0273-0.0000 ( 2191 PWs) bands (ev): -18.0468 -18.0468 -16.7292 -16.7292 -7.1983 -7.1983 -3.1557 -3.1557 -2.9433 -2.9433 -2.4809 -2.4809 -2.2283 -2.2283 -1.3134 -1.3134 -0.8749 -0.8749 -0.1556 -0.1556 0.1605 0.1605 0.6428 0.6428 3.5512 3.5512 6.0908 6.0908 9.5272 9.5272 9.7327 9.7327 10.3022 10.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0273 0.2129 ( 2192 PWs) bands (ev): -17.9554 -17.9554 -16.3284 -16.3284 -7.6777 -7.6777 -4.6152 -4.6152 -4.4228 -4.4228 -2.3368 -2.3368 -2.0329 -2.0329 -1.2861 -1.2861 -0.8303 -0.8303 -0.2354 -0.2354 1.7632 1.7632 2.1181 2.1181 4.3683 4.3683 5.5636 5.5636 9.0359 9.0359 9.1164 9.1164 10.6433 10.6433 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 k = 0.4000 0.0273 0.4257 ( 2188 PWs) bands (ev): -17.7176 -17.7176 -15.1600 -15.1600 -8.6966 -8.6966 -6.4142 -6.4142 -6.2528 -6.2528 -3.3045 -3.3045 -1.5988 -1.5988 -1.2542 -1.2542 -1.0073 -1.0073 -0.6433 -0.6433 4.5072 4.5072 4.9507 4.9507 5.2636 5.2636 6.6882 6.6882 7.4149 7.4149 7.8614 7.8614 11.5673 11.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0273 0.6386 ( 2182 PWs) bands (ev): -17.4492 -17.4492 -13.3931 -13.3931 -9.6044 -9.6044 -7.5884 -7.5884 -7.4472 -7.4472 -6.2399 -6.2399 -1.3170 -1.3170 -0.8675 -0.8675 -0.3037 -0.3037 -0.1527 -0.1527 4.1269 4.1269 5.6518 5.6518 6.6135 6.6135 7.6525 7.6525 8.3154 8.3154 9.2840 9.2840 12.7409 12.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0273-0.8515 ( 2192 PWs) bands (ev): -17.3264 -17.3264 -12.0669 -12.0669 -9.9632 -9.9632 -8.0673 -8.0673 -7.9772 -7.9772 -7.8566 -7.8566 -1.2476 -1.2476 -0.7713 -0.7713 0.2587 0.2587 0.3036 0.3036 3.5280 3.5280 4.8017 4.8017 6.4563 6.4563 9.6475 9.6475 9.7820 9.7820 10.0581 10.0581 13.3900 13.3900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2278-0.0000 ( 2189 PWs) bands (ev): -18.0454 -18.0454 -16.7291 -16.7291 -7.1981 -7.1981 -3.1554 -3.1554 -2.9433 -2.9433 -2.4816 -2.4816 -2.2457 -2.2457 -1.3446 -1.3446 -0.9392 -0.9392 -0.0307 -0.0307 0.1979 0.1979 0.6077 0.6077 3.5549 3.5549 6.0920 6.0920 9.2085 9.2085 9.5064 9.5064 10.9688 10.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2278 0.2129 ( 2193 PWs) bands (ev): -17.9541 -17.9541 -16.3282 -16.3282 -7.6771 -7.6771 -4.6238 -4.6238 -4.4330 -4.4330 -2.3079 -2.3079 -1.9804 -1.9804 -1.3170 -1.3170 -0.8972 -0.8972 -0.2543 -0.2543 1.8168 1.8168 2.1167 2.1167 4.4094 4.4094 5.5719 5.5719 8.7567 8.7567 9.0463 9.0463 11.1114 11.1114 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 k = 0.4000 0.2278 0.4257 ( 2183 PWs) bands (ev): -17.7166 -17.7166 -15.1596 -15.1596 -8.6953 -8.6953 -6.4194 -6.4194 -6.2588 -6.2588 -3.2713 -3.2713 -1.5674 -1.5674 -1.2686 -1.2686 -1.0364 -1.0364 -0.6901 -0.6901 4.6161 4.6161 4.9855 4.9855 5.2562 5.2562 6.6552 6.6552 7.3411 7.3411 7.7335 7.7335 11.8545 11.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2278 0.6386 ( 2172 PWs) bands (ev): -17.4484 -17.4484 -13.3929 -13.3929 -9.6027 -9.6027 -7.5919 -7.5919 -7.4514 -7.4514 -6.2338 -6.2338 -1.3048 -1.3048 -0.8513 -0.8513 -0.2963 -0.2963 -0.1995 -0.1995 4.2535 4.2535 5.4495 5.4495 6.5919 6.5919 7.7362 7.7362 8.2884 8.2884 9.2610 9.2610 12.8485 12.8485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2278-0.8515 ( 2176 PWs) bands (ev): -17.3257 -17.3257 -12.0666 -12.0666 -9.9614 -9.9614 -8.0642 -8.0642 -7.9800 -7.9800 -7.8602 -7.8602 -1.2399 -1.2399 -0.7620 -0.7620 0.2564 0.2564 0.2939 0.2939 3.6585 3.6585 4.6202 4.6202 6.3627 6.3627 9.7944 9.7944 9.8829 9.8829 10.0239 10.0239 12.9670 12.9671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4283-0.0000 ( 2197 PWs) bands (ev): -18.0437 -18.0437 -16.7280 -16.7280 -7.1976 -7.1976 -3.1547 -3.1547 -2.9422 -2.9422 -2.4475 -2.4475 -2.2843 -2.2843 -1.4142 -1.4142 -0.9967 -0.9967 0.1135 0.1135 0.2747 0.2747 0.5039 0.5039 3.6048 3.6048 6.0942 6.0942 8.9489 8.9489 9.1311 9.1311 11.9897 11.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4283 0.2129 ( 2191 PWs) bands (ev): -17.9525 -17.9525 -16.3272 -16.3272 -7.6763 -7.6763 -4.6427 -4.6427 -4.4535 -4.4535 -2.1315 -2.1315 -1.9384 -1.9384 -1.3858 -1.3858 -0.9490 -0.9490 -0.4643 -0.4643 1.9254 1.9254 2.1592 2.1592 4.4589 4.4589 5.6346 5.6346 8.5364 8.5364 8.6886 8.6886 11.9473 11.9474 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 k = 0.4000 0.4283 0.4257 ( 2169 PWs) bands (ev): -17.7152 -17.7152 -15.1587 -15.1587 -8.6941 -8.6941 -6.4305 -6.4305 -6.2705 -6.2705 -3.1865 -3.1865 -1.4672 -1.4672 -1.2715 -1.2715 -1.1408 -1.1408 -0.8156 -0.8156 4.7695 4.7695 5.0667 5.0667 5.2956 5.2956 6.6177 6.6177 7.2567 7.2567 7.4007 7.4007 12.3659 12.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4283 0.6386 ( 2174 PWs) bands (ev): -17.4472 -17.4472 -13.3923 -13.3923 -9.6010 -9.6010 -7.5997 -7.5997 -7.4596 -7.4596 -6.2204 -6.2204 -1.2696 -1.2696 -0.8016 -0.8016 -0.3011 -0.3011 -0.2910 -0.2910 4.6480 4.6480 5.2511 5.2511 5.9181 5.9181 8.0946 8.0946 8.3092 8.3092 9.2639 9.2639 12.9606 12.9606 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 0.1554 0.1554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4283-0.8515 ( 2160 PWs) bands (ev): -17.3246 -17.3246 -12.0665 -12.0665 -9.9595 -9.9595 -8.0566 -8.0566 -7.9868 -7.9868 -7.8674 -7.8674 -1.2218 -1.2218 -0.7412 -0.7412 0.2535 0.2535 0.2811 0.2811 4.0204 4.0204 4.4170 4.4170 5.7612 5.7612 9.8125 9.8125 10.0002 10.0002 10.5832 10.5832 12.6167 12.6167 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3736-0.0000 ( 2196 PWs) bands (ev): -18.0442 -18.0442 -16.7274 -16.7274 -7.1975 -7.1975 -3.1546 -3.1546 -2.9418 -2.9418 -2.4073 -2.4073 -2.3034 -2.3034 -1.4307 -1.4307 -1.0080 -1.0080 0.1151 0.1151 0.3722 0.3722 0.3901 0.3901 3.6319 3.6319 6.0943 6.0943 9.0188 9.0188 9.0279 9.0279 11.7425 11.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3736 0.2129 ( 2186 PWs) bands (ev): -17.9529 -17.9529 -16.3268 -16.3268 -7.6765 -7.6765 -4.6461 -4.6461 -4.4558 -4.4558 -2.0075 -2.0075 -1.9896 -1.9896 -1.4083 -1.4083 -0.9645 -0.9645 -0.5279 -0.5279 1.9264 1.9264 2.1951 2.1951 4.4433 4.4433 5.6686 5.6686 8.5458 8.5458 8.6322 8.6322 11.7439 11.7439 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 k = 0.4000-0.3736 0.4257 ( 2172 PWs) bands (ev): -17.7153 -17.7153 -15.1584 -15.1584 -8.6946 -8.6946 -6.4324 -6.4324 -6.2719 -6.2719 -3.1680 -3.1680 -1.4135 -1.4135 -1.2877 -1.2877 -1.1728 -1.1728 -0.8451 -0.8451 4.7499 4.7499 5.0814 5.0814 5.3190 5.3190 6.6652 6.6652 7.2302 7.2302 7.3510 7.3510 12.2405 12.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3736 0.6386 ( 2173 PWs) bands (ev): -17.4472 -17.4472 -13.3921 -13.3921 -9.6016 -9.6016 -7.6009 -7.6009 -7.4605 -7.4605 -6.2181 -6.2181 -1.2608 -1.2608 -0.7873 -0.7873 -0.3259 -0.3259 -0.2855 -0.2855 4.8071 4.8071 5.1416 5.1416 5.7826 5.7826 8.0723 8.0723 8.3841 8.3841 9.2958 9.2958 12.9256 12.9256 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3736-0.8515 ( 2170 PWs) bands (ev): -17.3246 -17.3246 -12.0665 -12.0665 -9.9601 -9.9601 -8.0552 -8.0552 -7.9881 -7.9881 -7.8682 -7.8682 -1.2186 -1.2186 -0.7378 -0.7378 0.2557 0.2557 0.2809 0.2809 4.2193 4.2193 4.2936 4.2936 5.5943 5.5943 9.8138 9.8138 10.0090 10.0090 10.6730 10.6730 12.8517 12.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1731-0.0000 ( 2190 PWs) bands (ev): -18.0461 -18.0461 -16.7282 -16.7282 -7.1979 -7.1979 -3.1548 -3.1548 -2.9423 -2.9423 -2.4293 -2.4293 -2.2673 -2.2673 -1.3659 -1.3659 -0.9608 -0.9608 -0.0187 -0.0187 0.2204 0.2204 0.5506 0.5506 3.5976 3.5976 6.0923 6.0923 9.2606 9.2606 9.3893 9.3893 10.9334 10.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1731 0.2129 ( 2198 PWs) bands (ev): -17.9547 -17.9547 -16.3276 -16.3276 -7.6774 -7.6774 -4.6294 -4.6294 -4.4375 -4.4375 -2.1805 -2.1805 -2.0257 -2.0257 -1.3283 -1.3283 -0.9001 -0.9001 -0.3779 -0.3779 1.8464 1.8464 2.1562 2.1562 4.3871 4.3871 5.6198 5.6198 8.7699 8.7699 8.9534 8.9534 11.0766 11.0766 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 k = 0.4000-0.1731 0.4257 ( 2184 PWs) bands (ev): -17.7168 -17.7168 -15.1592 -15.1592 -8.6962 -8.6962 -6.4223 -6.4223 -6.2611 -6.2611 -3.2429 -3.2429 -1.5347 -1.5347 -1.2552 -1.2552 -1.0695 -1.0695 -0.7407 -0.7407 4.5920 4.5920 5.0149 5.0149 5.2809 5.2809 6.6985 6.6985 7.3409 7.3409 7.6415 7.6415 11.8322 11.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1731 0.6386 ( 2174 PWs) bands (ev): -17.4484 -17.4484 -13.3927 -13.3927 -9.6037 -9.6037 -7.5938 -7.5938 -7.4529 -7.4529 -6.2301 -6.2301 -1.2912 -1.2912 -0.8331 -0.8331 -0.3128 -0.3128 -0.2087 -0.2087 4.3422 4.3422 5.4123 5.4123 6.3341 6.3341 7.8276 7.8276 8.3512 8.3512 9.3092 9.3092 12.8330 12.8330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1731-0.8515 ( 2178 PWs) bands (ev): -17.3257 -17.3257 -12.0666 -12.0666 -9.9623 -9.9623 -8.0623 -8.0623 -7.9817 -7.9817 -7.8615 -7.8615 -1.2345 -1.2345 -0.7563 -0.7563 0.2600 0.2600 0.2937 0.2937 3.7607 3.7607 4.5966 4.5966 6.1032 6.1032 9.8005 9.8005 10.0289 10.0289 10.0680 10.0680 13.2533 13.2534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8951 ev ! total energy = -147.47221831 Ry Harris-Foulkes estimate = -147.47221832 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.16287983 Ry hartree contribution = 57.24873514 Ry xc contribution = -40.38327713 Ry ewald contribution = -81.17475698 Ry smearing contrib. (-TS) = -0.00003951 Ry convergence has been achieved in 11 iterations Writing output data file AgCNO.save init_run : 1.16s CPU 1.30s WALL ( 1 calls) electrons : 29.30s CPU 32.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.87s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.87s CPU 27.40s WALL ( 11 calls) sum_band : 4.06s CPU 4.11s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.32s CPU 0.33s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 1495 calls) cegterg : 24.06s CPU 24.62s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.87s WALL ( 715 calls) addusdens : 0.21s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 14.32s CPU 14.71s WALL ( 2797 calls) s_psi : 0.45s CPU 0.53s WALL ( 2797 calls) g_psi : 0.04s CPU 0.03s WALL ( 2017 calls) cdiaghg : 8.20s CPU 8.23s WALL ( 2732 calls) cegterg:over : 0.58s CPU 0.61s WALL ( 2017 calls) cegterg:upda : 0.42s CPU 0.44s WALL ( 2017 calls) cegterg:last : 0.16s CPU 0.21s WALL ( 715 calls) cdiaghg:chol : 0.38s CPU 0.43s WALL ( 2732 calls) cdiaghg:inve : 0.17s CPU 0.15s WALL ( 2732 calls) cdiaghg:para : 0.52s CPU 0.54s WALL ( 5464 calls) Called by h_psi: h_psi:vloc : 12.90s CPU 13.26s WALL ( 2797 calls) h_psi:vnl : 1.40s CPU 1.43s WALL ( 2797 calls) add_vuspsi : 0.71s CPU 0.68s WALL ( 2797 calls) General routines calbec : 0.94s CPU 1.00s WALL ( 3512 calls) fft : 0.05s CPU 0.06s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 14.44s CPU 14.90s WALL ( 307060 calls) interpolate : 0.02s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.01s CPU 7.15s WALL ( 307508 calls) PWSCF : 33.66s CPU 39.53s WALL This run was terminated on: 16:39:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=