Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:48 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 53 30 9 2247 968 157 Max 54 31 10 2252 989 161 Sum 1917 1095 329 80907 35193 5703 bravais-lattice index = 14 lattice parameter (alat) = 6.7633 a.u. unit-cell volume = 810.2376 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 6.763329 celldm(2)= 1.614138 celldm(3)= 1.622520 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 1.614138 0.000000 ) a(3) = ( 0.000000 0.000000 1.622520 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619526 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616325 ) 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) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8070690 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8070690 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8070690 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8070690 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1540813), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3081626), wk = 0.0104167 k( 4) = ( 0.0000000 0.1548814 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1548814 0.1540813), wk = 0.0416667 k( 6) = ( 0.0000000 0.1548814 -0.3081626), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3097629 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3097629 0.1540813), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3097629 -0.3081626), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1540813), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3081626), wk = 0.0208333 k( 13) = ( 0.1666667 0.1548814 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1548814 0.1540813), wk = 0.0833333 k( 15) = ( 0.1666667 0.1548814 -0.3081626), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3097629 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3097629 0.1540813), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3097629 -0.3081626), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1540813), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3081626), wk = 0.0208333 k( 22) = ( 0.3333333 0.1548814 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1548814 0.1540813), wk = 0.0833333 k( 24) = ( 0.3333333 0.1548814 -0.3081626), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3097629 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3097629 0.1540813), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3097629 -0.3081626), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1540813), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3081626), wk = 0.0104167 k( 31) = ( -0.5000000 0.1548814 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1548814 0.1540813), wk = 0.0416667 k( 33) = ( -0.5000000 0.1548814 -0.3081626), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3097629 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3097629 0.1540813), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3097629 -0.3081626), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 80907 G-vectors FFT dimensions: ( 40, 64, 64) Smooth grid: 35193 G-vectors FFT dimensions: ( 30, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 256, 62) NL pseudopotentials 0.30 Mb ( 128, 152) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2248) G-vector shells 0.01 Mb ( 1127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 256, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.29 Mb ( 152, 2, 62) Arrays for rho mixing 0.62 Mb ( 5120, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99911, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.0 secs total energy = -298.20744178 Ry Harris-Foulkes estimate = -298.71896536 Ry estimated scf accuracy < 0.76525262 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.8 secs total energy = -298.37677612 Ry Harris-Foulkes estimate = -298.50819217 Ry estimated scf accuracy < 0.22924211 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 3.3 total cpu time spent up to now is 19.8 secs total energy = -298.43131360 Ry Harris-Foulkes estimate = -298.44716925 Ry estimated scf accuracy < 0.03047689 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 3.3 total cpu time spent up to now is 24.7 secs total energy = -298.43772978 Ry Harris-Foulkes estimate = -298.44204602 Ry estimated scf accuracy < 0.01039757 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs total energy = -298.43963837 Ry Harris-Foulkes estimate = -298.44019402 Ry estimated scf accuracy < 0.00121567 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.1 total cpu time spent up to now is 34.3 secs total energy = -298.44001068 Ry Harris-Foulkes estimate = -298.44005560 Ry estimated scf accuracy < 0.00009726 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.4 total cpu time spent up to now is 38.7 secs total energy = -298.44003454 Ry Harris-Foulkes estimate = -298.44003931 Ry estimated scf accuracy < 0.00001064 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.6 total cpu time spent up to now is 42.8 secs total energy = -298.44003666 Ry Harris-Foulkes estimate = -298.44003683 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.2 total cpu time spent up to now is 48.6 secs total energy = -298.44003690 Ry Harris-Foulkes estimate = -298.44003695 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.2 total cpu time spent up to now is 52.2 secs total energy = -298.44003691 Ry Harris-Foulkes estimate = -298.44003691 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 3.9 total cpu time spent up to now is 58.8 secs total energy = -298.44003692 Ry Harris-Foulkes estimate = -298.44003692 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.0 total cpu time spent up to now is 62.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4403 PWs) bands (ev): -20.8724 -20.8724 -20.8424 -20.8424 -12.6441 -12.6441 -12.4918 -12.4918 -6.0209 -6.0209 -5.8499 -5.8499 -3.2427 -3.2427 -3.2271 -3.2271 -3.1378 -3.1378 -2.6360 -2.6360 0.6944 0.6944 0.7604 0.7604 1.0826 1.0826 1.1033 1.1033 1.1769 1.1769 1.3085 1.3085 1.5204 1.5204 1.8706 1.8706 1.9788 1.9788 2.2013 2.2013 2.2195 2.2195 2.5948 2.5948 2.7841 2.7841 3.6953 3.6953 4.5634 4.5634 4.6962 4.6962 6.4518 6.4518 7.3215 7.3215 9.3911 9.3911 9.4744 9.4744 9.9479 9.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1541 ( 4398 PWs) bands (ev): -20.8699 -20.8699 -20.8441 -20.8441 -12.6498 -12.6498 -12.5025 -12.5025 -5.9565 -5.9565 -5.8178 -5.8178 -3.2616 -3.2616 -3.2359 -3.2359 -3.1486 -3.1486 -2.6414 -2.6414 0.5457 0.5457 0.6126 0.6126 1.1753 1.1753 1.2098 1.2098 1.2864 1.2864 1.4162 1.4162 1.5639 1.5639 1.9039 1.9039 2.0263 2.0263 2.1352 2.1352 2.2325 2.2325 2.6843 2.6843 2.7238 2.7238 3.3317 3.3317 4.2030 4.2030 4.3142 4.3142 6.7717 6.7717 8.0287 8.0287 9.5000 9.5000 9.5583 9.5583 10.3708 10.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3082 ( 4392 PWs) bands (ev): -20.8669 -20.8669 -20.8462 -20.8462 -12.6553 -12.6553 -12.5132 -12.5132 -5.8851 -5.8851 -5.7907 -5.7907 -3.2919 -3.2919 -3.2301 -3.2301 -3.1615 -3.1615 -2.6469 -2.6469 0.3884 0.3884 0.4774 0.4774 1.1852 1.1852 1.3662 1.3662 1.3883 1.3883 1.5581 1.5581 1.7104 1.7104 1.9403 1.9403 2.0849 2.0849 2.1271 2.1271 2.2357 2.2357 2.6885 2.6885 2.7470 2.7470 2.9521 2.9521 3.8295 3.8295 3.9008 3.9008 7.1192 7.1192 9.0466 9.0466 9.4381 9.4381 9.8527 9.8527 10.1044 10.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1549-0.0000 ( 4390 PWs) bands (ev): -20.8679 -20.8679 -20.8467 -20.8467 -12.6228 -12.6228 -12.5151 -12.5151 -5.9932 -5.9932 -5.8721 -5.8721 -3.2143 -3.2143 -3.1670 -3.1670 -3.1507 -3.1507 -2.7450 -2.7450 0.7835 0.7835 0.7902 0.7902 1.0907 1.0907 1.1047 1.1047 1.2684 1.2684 1.3333 1.3333 1.6289 1.6289 1.8094 1.8094 1.9025 1.9025 2.1423 2.1423 2.1689 2.1689 2.3761 2.3761 3.0150 3.0150 3.5639 3.5639 4.5854 4.5854 4.6781 4.6781 6.3629 6.3629 6.7626 6.7626 9.5553 9.5553 9.9642 9.9643 10.0259 10.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1549 0.1541 ( 4420 PWs) bands (ev): -20.8660 -20.8660 -20.8478 -20.8478 -12.6291 -12.6291 -12.5250 -12.5250 -5.9328 -5.9328 -5.8347 -5.8347 -3.2448 -3.2448 -3.1652 -3.1652 -3.1639 -3.1639 -2.7490 -2.7490 0.6364 0.6364 0.6635 0.6635 1.2157 1.2157 1.2515 1.2515 1.2935 1.2935 1.4426 1.4426 1.6424 1.6424 1.8549 1.8549 1.9443 1.9443 2.0831 2.0831 2.1514 2.1514 2.3811 2.3811 2.9857 2.9857 3.2745 3.2745 4.2231 4.2231 4.3003 4.3003 6.7509 6.7509 7.3871 7.3871 9.4928 9.4928 10.2043 10.2043 10.3747 10.3747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1549-0.3082 ( 4448 PWs) bands (ev): -20.8638 -20.8638 -20.8491 -20.8491 -12.6354 -12.6354 -12.5350 -12.5350 -5.8670 -5.8670 -5.8004 -5.8004 -3.2728 -3.2728 -3.1807 -3.1807 -3.1614 -3.1614 -2.7531 -2.7531 0.4821 0.4821 0.5381 0.5381 1.2349 1.2349 1.3978 1.3978 1.4297 1.4297 1.5901 1.5901 1.7314 1.7314 1.9153 1.9153 1.9952 1.9952 2.0459 2.0459 2.1390 2.1390 2.2998 2.2998 2.9841 2.9841 3.0295 3.0295 3.8460 3.8460 3.8938 3.8938 7.1980 7.1980 8.1308 8.1308 9.4627 9.4627 9.7731 9.7731 10.6692 10.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3098 0.0000 ( 4396 PWs) bands (ev): -20.8572 -20.8572 -20.8572 -20.8572 -12.5699 -12.5699 -12.5699 -12.5699 -5.9299 -5.9299 -5.9299 -5.9299 -3.1821 -3.1821 -3.1821 -3.1821 -2.9718 -2.9718 -2.9718 -2.9718 0.8299 0.8299 0.8299 0.8299 1.1006 1.1006 1.1006 1.1006 1.4054 1.4054 1.4054 1.4054 1.7291 1.7291 1.7291 1.7291 1.9962 1.9962 1.9962 1.9962 2.1287 2.1287 2.1287 2.1287 3.2891 3.2891 3.2891 3.2891 4.6335 4.6335 4.6335 4.6335 6.3326 6.3326 6.3326 6.3326 9.9720 9.9720 9.9720 9.9720 10.0031 10.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3098 0.1541 ( 4432 PWs) bands (ev): -20.8568 -20.8568 -20.8568 -20.8568 -12.5780 -12.5780 -12.5780 -12.5780 -5.8803 -5.8803 -5.8803 -5.8803 -3.2048 -3.2048 -3.2048 -3.2048 -2.9734 -2.9734 -2.9734 -2.9734 0.7194 0.7194 0.7194 0.7194 1.2584 1.2584 1.2584 1.2584 1.4295 1.4295 1.4295 1.4295 1.7597 1.7597 1.7597 1.7597 1.9362 1.9362 1.9362 1.9362 2.1297 2.1297 2.1297 2.1297 3.1646 3.1646 3.1646 3.1646 4.2645 4.2645 4.2645 4.2645 6.8571 6.8571 6.8571 6.8571 9.7972 9.7972 9.7972 9.7972 10.3859 10.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3098-0.3082 ( 4424 PWs) bands (ev): -20.8563 -20.8563 -20.8563 -20.8563 -12.5861 -12.5861 -12.5861 -12.5861 -5.8295 -5.8295 -5.8295 -5.8295 -3.2267 -3.2267 -3.2267 -3.2267 -2.9755 -2.9755 -2.9755 -2.9755 0.5989 0.5989 0.5989 0.5989 1.4164 1.4164 1.4164 1.4164 1.4693 1.4693 1.4693 1.4693 1.8272 1.8272 1.8272 1.8272 1.9378 1.9378 1.9378 1.9378 2.0608 2.0608 2.0608 2.0608 3.0806 3.0806 3.0806 3.0806 3.8742 3.8742 3.8742 3.8742 7.4913 7.4913 7.4913 7.4913 9.3932 9.3932 9.3932 9.3932 10.7721 10.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4401 PWs) bands (ev): -20.8624 -20.8624 -20.8364 -20.8364 -12.6208 -12.6208 -12.4881 -12.4881 -5.9415 -5.9415 -5.7928 -5.7928 -3.3407 -3.3407 -3.2769 -3.2769 -3.1877 -3.1877 -2.6583 -2.6583 0.6231 0.6231 0.7425 0.7425 1.0495 1.0495 1.2146 1.2146 1.3078 1.3078 1.3393 1.3393 1.5343 1.5343 1.8377 1.8377 2.0082 2.0082 2.1505 2.1505 2.3598 2.3598 2.4661 2.4661 3.0073 3.0073 3.6603 3.6603 4.2977 4.2977 4.3590 4.3590 6.4509 6.4509 7.6183 7.6183 8.5291 8.5291 9.4867 9.4867 9.8783 9.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1541 ( 4410 PWs) bands (ev): -20.8602 -20.8602 -20.8379 -20.8379 -12.6252 -12.6252 -12.4968 -12.4968 -5.8862 -5.8862 -5.7678 -5.7678 -3.3670 -3.3670 -3.2659 -3.2659 -3.1783 -3.1783 -2.6622 -2.6622 0.4843 0.4843 0.5301 0.5301 1.1587 1.1587 1.2566 1.2566 1.4295 1.4295 1.4619 1.4619 1.6389 1.6389 1.8509 1.8509 2.0040 2.0040 2.1187 2.1187 2.2653 2.2653 2.5714 2.5714 3.0122 3.0122 3.3966 3.3966 3.9281 3.9281 3.9952 3.9952 6.8829 6.8829 8.2588 8.2588 9.0698 9.0698 9.5735 9.5735 9.9067 9.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3082 ( 4414 PWs) bands (ev): -20.8577 -20.8577 -20.8397 -20.8397 -12.6295 -12.6295 -12.5054 -12.5054 -5.8250 -5.8250 -5.7474 -5.7474 -3.3882 -3.3882 -3.2588 -3.2588 -3.1686 -3.1686 -2.6663 -2.6663 0.3572 0.3572 0.3660 0.3660 1.1436 1.1436 1.3634 1.3634 1.4878 1.4878 1.5923 1.5923 1.8349 1.8349 1.9322 1.9322 1.9859 1.9859 2.1147 2.1147 2.2524 2.2524 2.6018 2.6018 3.0743 3.0743 3.1023 3.1023 3.5196 3.5196 3.6142 3.6142 7.3716 7.3716 9.1867 9.1867 9.5754 9.5754 9.9280 9.9280 10.0343 10.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1549-0.0000 ( 4400 PWs) bands (ev): -20.8585 -20.8585 -20.8401 -20.8401 -12.6020 -12.6020 -12.5082 -12.5082 -5.9165 -5.9165 -5.8111 -5.8111 -3.3655 -3.3655 -3.3017 -3.3017 -3.0882 -3.0882 -2.7367 -2.7367 0.6424 0.6424 0.7486 0.7486 1.0743 1.0743 1.2217 1.2217 1.3190 1.3190 1.3954 1.3954 1.6632 1.6632 1.7256 1.7256 1.9425 1.9425 2.1751 2.1751 2.3329 2.3329 2.4336 2.4336 3.0802 3.0802 3.5428 3.5428 4.3078 4.3078 4.3536 4.3536 6.4521 6.4521 7.0767 7.0767 8.8590 8.8590 9.4207 9.4207 10.0302 10.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1549 0.1541 ( 4420 PWs) bands (ev): -20.8569 -20.8569 -20.8411 -20.8411 -12.6070 -12.6070 -12.5162 -12.5162 -5.8653 -5.8653 -5.7814 -5.7814 -3.3716 -3.3716 -3.2946 -3.2946 -3.0946 -3.0946 -2.7454 -2.7454 0.5223 0.5223 0.5824 0.5824 1.1313 1.1313 1.2679 1.2679 1.4311 1.4311 1.5447 1.5447 1.6846 1.6846 1.7523 1.7523 1.9554 1.9554 2.1302 2.1302 2.2471 2.2471 2.5032 2.5032 3.0826 3.0826 3.3315 3.3315 3.9490 3.9490 4.0044 4.0044 6.9107 6.9107 7.6570 7.6570 9.2993 9.2993 9.5856 9.5856 10.0109 10.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1549-0.3082 ( 4424 PWs) bands (ev): -20.8550 -20.8550 -20.8423 -20.8423 -12.6119 -12.6119 -12.5242 -12.5242 -5.8096 -5.8096 -5.7548 -5.7548 -3.3785 -3.3785 -3.2829 -3.2829 -3.1034 -3.1034 -2.7545 -2.7545 0.4158 0.4158 0.4322 0.4322 1.0871 1.0871 1.4189 1.4189 1.5190 1.5190 1.6007 1.6007 1.7609 1.7609 1.8959 1.8959 1.9416 1.9416 2.1318 2.1318 2.2315 2.2315 2.4998 2.4998 3.1112 3.1112 3.1425 3.1425 3.5498 3.5498 3.6339 3.6339 7.4604 7.4604 8.4134 8.4134 9.4216 9.4216 9.7812 9.7812 10.0887 10.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3098 0.0000 ( 4412 PWs) bands (ev): -20.8497 -20.8497 -20.8488 -20.8488 -12.5561 -12.5561 -12.5555 -12.5555 -5.8609 -5.8609 -5.8600 -5.8600 -3.3550 -3.3550 -3.3460 -3.3460 -2.9106 -2.9106 -2.9079 -2.9079 0.6919 0.6919 0.7013 0.7013 1.0957 1.0957 1.2505 1.2505 1.3745 1.3745 1.4086 1.4086 1.6620 1.6620 1.7426 1.7426 2.0274 2.0274 2.1540 2.1540 2.2747 2.2747 2.3303 2.3303 3.2734 3.2734 3.3056 3.3056 4.3137 4.3137 4.3473 4.3473 6.5800 6.5800 6.5824 6.5824 9.2028 9.2028 9.2343 9.2343 10.4282 10.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3098 0.1541 ( 4430 PWs) bands (ev): -20.8494 -20.8494 -20.8484 -20.8484 -12.5625 -12.5625 -12.5620 -12.5620 -5.8201 -5.8201 -5.8192 -5.8192 -3.3490 -3.3490 -3.3404 -3.3404 -2.9254 -2.9254 -2.9230 -2.9230 0.5887 0.5887 0.5988 0.5988 1.2018 1.2018 1.2268 1.2268 1.3723 1.3723 1.5412 1.5412 1.7364 1.7364 1.7689 1.7689 1.9856 1.9856 2.1115 2.1115 2.2682 2.2682 2.3343 2.3343 3.1946 3.1946 3.2277 3.2277 3.9656 3.9656 4.0137 4.0137 7.1019 7.1019 7.1029 7.1029 9.4861 9.4861 9.5028 9.5028 10.2737 10.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3098-0.3082 ( 4424 PWs) bands (ev): -20.8490 -20.8490 -20.8481 -20.8481 -12.5689 -12.5689 -12.5684 -12.5684 -5.7786 -5.7786 -5.7776 -5.7776 -3.3410 -3.3410 -3.3327 -3.3327 -2.9423 -2.9423 -2.9401 -2.9401 0.4885 0.4885 0.4976 0.4976 1.1912 1.1912 1.1994 1.1994 1.4838 1.4838 1.6866 1.6866 1.7660 1.7660 1.8619 1.8619 1.9879 1.9879 2.1161 2.1161 2.2326 2.2326 2.3354 2.3354 3.1459 3.1459 3.1783 3.1783 3.5795 3.5795 3.6524 3.6524 7.7726 7.7726 7.7737 7.7737 9.4189 9.4189 9.4311 9.4311 10.2127 10.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4407 PWs) bands (ev): -20.8408 -20.8408 -20.8258 -20.8258 -12.5660 -12.5660 -12.4884 -12.4884 -5.7738 -5.7738 -5.6877 -5.6877 -3.5566 -3.5566 -3.5309 -3.5309 -3.0475 -3.0475 -2.7368 -2.7368 0.5412 0.5412 0.6773 0.6773 1.1827 1.1827 1.3786 1.3786 1.4348 1.4348 1.5018 1.5018 1.6142 1.6142 1.6603 1.6603 2.0444 2.0444 2.1687 2.1687 2.4440 2.4440 2.6370 2.6370 3.2112 3.2112 3.5448 3.5448 3.7433 3.7433 3.7727 3.7727 6.2168 6.2168 7.1455 7.1455 8.4184 8.4184 9.6119 9.6119 10.0871 10.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1541 ( 4401 PWs) bands (ev): -20.8396 -20.8396 -20.8267 -20.8267 -12.5681 -12.5681 -12.4928 -12.4928 -5.7417 -5.7417 -5.6759 -5.6759 -3.5578 -3.5578 -3.4934 -3.4934 -3.0328 -3.0328 -2.7338 -2.7338 0.4691 0.4691 0.5675 0.5675 1.1099 1.1099 1.3337 1.3337 1.4113 1.4113 1.5335 1.5335 1.6391 1.6391 1.8396 1.8396 2.0063 2.0063 2.1005 2.1005 2.4165 2.4165 2.6431 2.6431 3.2740 3.2740 3.3913 3.3913 3.4919 3.4919 3.5417 3.5417 6.8803 6.8803 7.8220 7.8220 8.8821 8.8821 9.6891 9.6891 9.8599 9.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3082 ( 4424 PWs) bands (ev): -20.8383 -20.8383 -20.8278 -20.8278 -12.5701 -12.5701 -12.4973 -12.4973 -5.7064 -5.7064 -5.6671 -5.6671 -3.5517 -3.5517 -3.4614 -3.4614 -3.0175 -3.0175 -2.7311 -2.7311 0.3935 0.3935 0.4511 0.4511 1.0361 1.0361 1.3299 1.3299 1.3550 1.3550 1.5471 1.5471 1.8044 1.8044 1.8513 1.8513 1.9939 1.9939 2.0891 2.0891 2.5121 2.5121 2.6118 2.6118 3.0542 3.0542 3.2465 3.2465 3.3510 3.3510 3.4432 3.4432 7.8308 7.8308 8.6538 8.6538 9.4192 9.4192 9.5027 9.5027 9.9916 9.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1549-0.0000 ( 4400 PWs) bands (ev): -20.8385 -20.8385 -20.8279 -20.8279 -12.5547 -12.5547 -12.4998 -12.4998 -5.7567 -5.7567 -5.6955 -5.6955 -3.5920 -3.5920 -3.5640 -3.5640 -2.9743 -2.9743 -2.7655 -2.7655 0.5488 0.5488 0.6497 0.6497 1.1110 1.1110 1.2560 1.2560 1.4494 1.4494 1.5412 1.5412 1.6328 1.6328 1.7627 1.7627 2.0769 2.0769 2.2060 2.2060 2.4920 2.4920 2.6434 2.6434 3.2137 3.2137 3.4659 3.4659 3.7560 3.7560 3.7859 3.7859 6.3752 6.3752 7.1479 7.1479 8.3808 8.3808 9.4869 9.4869 10.1065 10.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1549 0.1541 ( 4404 PWs) bands (ev): -20.8377 -20.8377 -20.8285 -20.8285 -12.5570 -12.5570 -12.5038 -12.5038 -5.7281 -5.7281 -5.6813 -5.6813 -3.5752 -3.5752 -3.5269 -3.5269 -2.9743 -2.9743 -2.7700 -2.7700 0.4840 0.4840 0.5779 0.5779 0.9974 0.9974 1.2117 1.2117 1.4693 1.4693 1.5764 1.5764 1.6822 1.6822 1.8287 1.8287 2.0240 2.0240 2.1137 2.1137 2.4833 2.4833 2.6756 2.6756 3.2853 3.2853 3.3924 3.3924 3.4930 3.4930 3.5651 3.5651 7.0207 7.0207 7.8004 7.8004 8.7737 8.7737 9.5331 9.5331 10.0002 10.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1549-0.3082 ( 4398 PWs) bands (ev): -20.8367 -20.8367 -20.8292 -20.8292 -12.5593 -12.5593 -12.5078 -12.5078 -5.6971 -5.6971 -5.6693 -5.6693 -3.5549 -3.5549 -3.4885 -3.4885 -2.9763 -2.9763 -2.7760 -2.7760 0.4167 0.4167 0.4920 0.4920 0.9042 0.9042 1.1748 1.1748 1.4562 1.4562 1.5899 1.5899 1.8039 1.8039 1.8497 1.8497 1.9873 1.9873 2.0794 2.0794 2.5644 2.5644 2.6709 2.6709 3.1041 3.1041 3.2748 3.2748 3.3878 3.3878 3.4493 3.4493 7.9614 7.9614 8.7262 8.7262 9.1516 9.1516 9.3899 9.3899 9.9275 9.9275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3098-0.0000 ( 4428 PWs) bands (ev): -20.8336 -20.8336 -20.8327 -20.8327 -12.5276 -12.5276 -12.5270 -12.5270 -5.7220 -5.7220 -5.7209 -5.7209 -3.6130 -3.6130 -3.6046 -3.6046 -2.8525 -2.8525 -2.8496 -2.8496 0.5661 0.5661 0.6201 0.6201 1.0848 1.0848 1.0849 1.0849 1.4916 1.4916 1.5479 1.5479 1.7400 1.7400 1.7990 1.7990 2.1574 2.1574 2.1815 2.1815 2.5299 2.5299 2.6516 2.6516 3.2878 3.2878 3.3188 3.3188 3.7649 3.7649 3.7959 3.7959 6.7889 6.7889 6.7906 6.7906 8.8664 8.8664 8.8955 8.8955 10.4347 10.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3098 0.1541 ( 4398 PWs) bands (ev): -20.8335 -20.8335 -20.8325 -20.8325 -12.5307 -12.5307 -12.5301 -12.5301 -5.7010 -5.7010 -5.7000 -5.7000 -3.5786 -3.5786 -3.5705 -3.5705 -2.8643 -2.8643 -2.8615 -2.8615 0.5219 0.5219 0.5614 0.5614 0.9978 0.9978 1.0099 1.0099 1.4952 1.4952 1.6063 1.6063 1.7684 1.7684 1.8212 1.8212 2.0592 2.0592 2.0931 2.0931 2.5660 2.5660 2.6771 2.6771 3.3204 3.3204 3.3543 3.3543 3.5225 3.5225 3.5745 3.5745 7.4134 7.4134 7.4160 7.4160 9.0910 9.0910 9.1176 9.1176 10.3387 10.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3098-0.3082 ( 4404 PWs) bands (ev): -20.8334 -20.8334 -20.8324 -20.8324 -12.5337 -12.5337 -12.5333 -12.5333 -5.6801 -5.6801 -5.6791 -5.6791 -3.5403 -3.5403 -3.5326 -3.5326 -2.8798 -2.8798 -2.8770 -2.8770 0.4701 0.4701 0.4976 0.4976 0.9189 0.9189 0.9334 0.9334 1.5132 1.5132 1.6134 1.6134 1.7826 1.7826 1.9002 1.9002 2.0014 2.0014 2.0476 2.0476 2.6127 2.6127 2.7089 2.7089 3.1707 3.1707 3.2808 3.2808 3.4343 3.4343 3.4527 3.4527 8.3524 8.3524 8.3738 8.3738 9.1656 9.1656 9.1940 9.1940 9.9308 9.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4390 PWs) bands (ev): -20.8252 -20.8252 -20.8252 -20.8252 -12.5135 -12.5135 -12.5135 -12.5135 -5.6628 -5.6628 -5.6628 -5.6628 -3.6547 -3.6547 -3.6547 -3.6547 -2.8773 -2.8773 -2.8773 -2.8773 0.6486 0.6486 0.6486 0.6486 1.2429 1.2429 1.2429 1.2429 1.5489 1.5489 1.5489 1.5489 1.6620 1.6620 1.6620 1.6620 2.0827 2.0827 2.0827 2.0827 2.7148 2.7148 2.7148 2.7148 3.3658 3.3658 3.3658 3.3658 3.4573 3.4573 3.4573 3.4573 6.2586 6.2586 6.2586 6.2586 9.2956 9.2956 9.2956 9.2956 10.9494 10.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1541 ( 4406 PWs) bands (ev): -20.8252 -20.8252 -20.8252 -20.8252 -12.5151 -12.5151 -12.5151 -12.5151 -5.6512 -5.6512 -5.6512 -5.6512 -3.6248 -3.6248 -3.6248 -3.6248 -2.8649 -2.8649 -2.8649 -2.8649 0.6637 0.6637 0.6637 0.6637 1.1402 1.1402 1.1402 1.1402 1.3768 1.3768 1.3768 1.3768 1.7251 1.7251 1.7251 1.7251 2.0516 2.0516 2.0516 2.0516 2.6389 2.6389 2.6389 2.6389 3.2969 3.2969 3.2969 3.2969 3.4565 3.4565 3.4565 3.4565 6.9939 6.9939 6.9939 6.9939 9.5177 9.5177 9.5177 9.5177 10.5214 10.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3082 ( 4412 PWs) bands (ev): -20.8252 -20.8252 -20.8252 -20.8252 -12.5167 -12.5167 -12.5167 -12.5167 -5.6395 -5.6395 -5.6395 -5.6395 -3.5940 -3.5940 -3.5940 -3.5940 -2.8522 -2.8522 -2.8522 -2.8522 0.6777 0.6777 0.6777 0.6777 1.0448 1.0448 1.0448 1.0448 1.2290 1.2290 1.2290 1.2290 1.7644 1.7644 1.7644 1.7644 2.0072 2.0072 2.0072 2.0072 2.6205 2.6205 2.6205 2.6205 3.1614 3.1614 3.1614 3.1614 3.5137 3.5137 3.5137 3.5137 8.0938 8.0938 8.0938 8.0938 9.5265 9.5265 9.5265 9.5265 9.7983 9.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1549 0.0000 ( 4400 PWs) bands (ev): -20.8252 -20.8252 -20.8252 -20.8252 -12.5132 -12.5132 -12.5132 -12.5132 -5.6575 -5.6575 -5.6575 -5.6575 -3.6910 -3.6910 -3.6908 -3.6908 -2.8529 -2.8529 -2.8528 -2.8528 0.6387 0.6387 0.6396 0.6396 1.1163 1.1163 1.1343 1.1343 1.5160 1.5160 1.5262 1.5262 1.7121 1.7121 1.7623 1.7623 2.1371 2.1371 2.1810 2.1810 2.7700 2.7700 2.7720 2.7720 3.3371 3.3371 3.3382 3.3382 3.4496 3.4496 3.4523 3.4523 6.4517 6.4517 6.4561 6.4561 9.3232 9.3232 9.3382 9.3382 10.3903 10.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1549 0.1541 ( 4392 PWs) bands (ev): -20.8251 -20.8251 -20.8251 -20.8251 -12.5147 -12.5147 -12.5147 -12.5147 -5.6468 -5.6468 -5.6468 -5.6468 -3.6528 -3.6528 -3.6528 -3.6528 -2.8504 -2.8504 -2.8504 -2.8504 0.6618 0.6618 0.6620 0.6620 1.0001 1.0001 1.0087 1.0087 1.4110 1.4110 1.4134 1.4134 1.7471 1.7471 1.7601 1.7601 2.0628 2.0628 2.0744 2.0744 2.7576 2.7576 2.7652 2.7652 3.2884 3.2884 3.2986 3.2986 3.4504 3.4504 3.4560 3.4560 7.1530 7.1530 7.1605 7.1605 9.5161 9.5161 9.5304 9.5304 10.3247 10.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1549-0.3082 ( 4412 PWs) bands (ev): -20.8251 -20.8251 -20.8251 -20.8251 -12.5162 -12.5162 -12.5162 -12.5162 -5.6362 -5.6362 -5.6362 -5.6362 -3.6125 -3.6125 -3.6123 -3.6123 -2.8494 -2.8494 -2.8493 -2.8493 0.6768 0.6768 0.6796 0.6796 0.9056 0.9056 0.9128 0.9128 1.2697 1.2697 1.2822 1.2822 1.7746 1.7746 1.7801 1.7801 1.9848 1.9848 2.0273 2.0273 2.7630 2.7630 2.7697 2.7697 3.1521 3.1521 3.1677 3.1677 3.5331 3.5331 3.5374 3.5374 8.2194 8.2194 8.2397 8.2397 9.5669 9.5669 9.5838 9.5838 9.8227 9.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3098 0.0000 ( 4392 PWs) bands (ev): -20.8251 -20.8251 -20.8251 -20.8251 -12.5128 -12.5128 -12.5128 -12.5128 -5.6520 -5.6520 -5.6520 -5.6520 -3.7249 -3.7249 -3.7249 -3.7249 -2.8306 -2.8306 -2.8306 -2.8306 0.6406 0.6406 0.6406 0.6406 1.0044 1.0044 1.0044 1.0044 1.5272 1.5272 1.5272 1.5272 1.7951 1.7951 1.7951 1.7951 2.2103 2.2103 2.2103 2.2103 2.8278 2.8278 2.8278 2.8278 3.3086 3.3086 3.3086 3.3086 3.4464 3.4464 3.4464 3.4464 6.6876 6.6876 6.6876 6.6876 9.5622 9.5622 9.5622 9.5622 9.6423 9.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3098 0.1541 ( 4404 PWs) bands (ev): -20.8251 -20.8251 -20.8251 -20.8251 -12.5143 -12.5143 -12.5143 -12.5143 -5.6424 -5.6424 -5.6424 -5.6424 -3.6795 -3.6795 -3.6795 -3.6795 -2.8371 -2.8371 -2.8371 -2.8371 0.6763 0.6763 0.6763 0.6763 0.8746 0.8746 0.8746 0.8746 1.4384 1.4384 1.4384 1.4384 1.7840 1.7840 1.7840 1.7840 2.0821 2.0821 2.0821 2.0821 2.8715 2.8715 2.8715 2.8715 3.2909 3.2909 3.2909 3.2909 3.4494 3.4494 3.4494 3.4494 7.3616 7.3616 7.3616 7.3616 9.6425 9.6425 9.6426 9.6426 9.8375 9.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3098-0.3082 ( 4384 PWs) bands (ev): -20.8250 -20.8250 -20.8250 -20.8250 -12.5158 -12.5158 -12.5158 -12.5158 -5.6328 -5.6328 -5.6328 -5.6328 -3.6305 -3.6305 -3.6305 -3.6305 -2.8467 -2.8467 -2.8467 -2.8467 0.7129 0.7129 0.7129 0.7129 0.7634 0.7634 0.7634 0.7634 1.3116 1.3116 1.3116 1.3116 1.7874 1.7874 1.7874 1.7874 2.0108 2.0108 2.0108 2.0108 2.8964 2.8964 2.8964 2.8964 3.1605 3.1605 3.1605 3.1605 3.5560 3.5560 3.5560 3.5560 8.4107 8.4107 8.4107 8.4107 9.6016 9.6017 9.6017 9.6017 10.1613 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9998 ev ! total energy = -298.44003692 Ry Harris-Foulkes estimate = -298.44003692 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.57763205 Ry hartree contribution = 95.11374858 Ry xc contribution = -80.08739029 Ry ewald contribution = -190.88876316 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AgCNO.save init_run : 1.88s CPU 2.07s WALL ( 1 calls) electrons : 55.99s CPU 58.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 48.10s CPU 49.87s WALL ( 12 calls) sum_band : 7.11s CPU 7.24s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.72s CPU 0.74s WALL ( 13 calls) mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 900 calls) cegterg : 46.40s CPU 47.08s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.19s WALL ( 432 calls) addusdens : 0.53s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 28.53s CPU 29.21s WALL ( 1756 calls) s_psi : 1.67s CPU 1.77s WALL ( 1756 calls) g_psi : 0.06s CPU 0.07s WALL ( 1288 calls) cdiaghg : 12.31s CPU 12.39s WALL ( 1720 calls) cegterg:over : 1.87s CPU 1.72s WALL ( 1288 calls) cegterg:upda : 1.41s CPU 1.40s WALL ( 1288 calls) cegterg:last : 0.48s CPU 0.48s WALL ( 432 calls) cdiaghg:chol : 0.79s CPU 0.73s WALL ( 1720 calls) cdiaghg:inve : 0.48s CPU 0.46s WALL ( 1720 calls) cdiaghg:para : 0.75s CPU 0.78s WALL ( 3440 calls) Called by h_psi: h_psi:vloc : 24.09s CPU 24.72s WALL ( 1756 calls) h_psi:vnl : 4.30s CPU 4.37s WALL ( 1756 calls) add_vuspsi : 2.06s CPU 2.07s WALL ( 1756 calls) General routines calbec : 2.92s CPU 2.99s WALL ( 2188 calls) fft : 0.13s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 26.78s CPU 27.28s WALL ( 352776 calls) interpolate : 0.06s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 10.31s CPU 10.66s WALL ( 353263 calls) PWSCF : 1m 1.70s CPU 1m 6.35s WALL This run was terminated on: 16:39:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=