Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 11 3 1654 719 115 Max 21 12 4 1667 744 138 Sum 733 421 121 59643 26387 4445 bravais-lattice index = 14 lattice parameter (alat) = 5.6900 a.u. unit-cell volume = 606.1901 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.689965 celldm(2)= 1.000000 celldm(3)= 3.799701 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.799701 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.263179 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0877262), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0877262), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0877262), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0877262), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0877262), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0877262), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0877262), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0877262), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0877262), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0877262), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0877262), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0877262), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0877262), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0877262), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0877262), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0877262), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0877262), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0877262), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0877262), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 59643 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 26387 G-vectors FFT dimensions: ( 25, 25, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 212, 86) NL pseudopotentials 0.31 Mb ( 106, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1656) G-vector shells 0.01 Mb ( 838) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 212, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99411, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.9 secs total energy = -716.47739292 Ry Harris-Foulkes estimate = -717.62704377 Ry estimated scf accuracy < 1.51451976 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 15.8 secs total energy = -716.76201381 Ry Harris-Foulkes estimate = -717.97140059 Ry estimated scf accuracy < 2.68575381 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.4 total cpu time spent up to now is 21.7 secs total energy = -717.27147907 Ry Harris-Foulkes estimate = -717.35982721 Ry estimated scf accuracy < 0.25806264 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 26.3 secs total energy = -717.31654147 Ry Harris-Foulkes estimate = -717.32063392 Ry estimated scf accuracy < 0.01252960 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.2 total cpu time spent up to now is 32.8 secs total energy = -717.31910760 Ry Harris-Foulkes estimate = -717.31999208 Ry estimated scf accuracy < 0.00210170 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 3.4 total cpu time spent up to now is 38.1 secs total energy = -717.31941440 Ry Harris-Foulkes estimate = -717.31946368 Ry estimated scf accuracy < 0.00011499 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.9 total cpu time spent up to now is 43.3 secs total energy = -717.31943408 Ry Harris-Foulkes estimate = -717.31944283 Ry estimated scf accuracy < 0.00001697 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 2.9 total cpu time spent up to now is 48.9 secs total energy = -717.31943856 Ry Harris-Foulkes estimate = -717.31943865 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 3.2 total cpu time spent up to now is 55.2 secs total energy = -717.31943864 Ry Harris-Foulkes estimate = -717.31943895 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 2.4 total cpu time spent up to now is 59.6 secs total energy = -717.31943876 Ry Harris-Foulkes estimate = -717.31943877 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -717.31943878 Ry Harris-Foulkes estimate = -717.31943878 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 69.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3323 PWs) bands (ev): -11.2385 -11.2385 -11.1345 -11.1345 -9.5563 -9.5563 -9.3748 -9.3748 -5.4693 -5.4693 -5.4692 -5.4692 -5.3744 -5.3744 -5.3657 -5.3657 -5.0660 -5.0660 -5.0607 -5.0607 -4.8663 -4.8663 -4.8602 -4.8602 -4.8481 -4.8481 -4.8479 -4.8479 1.5076 1.5076 2.6138 2.6138 3.9277 3.9277 5.7014 5.7014 5.9279 5.9279 5.9327 5.9327 5.9927 5.9927 6.0728 6.0728 6.1494 6.1494 6.1700 6.1700 6.4104 6.4104 6.4507 6.4507 6.6553 6.6553 6.6637 6.6637 7.6731 7.6731 7.6743 7.6743 7.9036 7.9036 7.9040 7.9040 8.5203 8.5203 8.5609 8.5609 8.6355 8.6355 8.6680 8.6680 10.1932 10.1932 11.5525 11.5525 12.9281 12.9281 14.1840 14.1840 14.7769 14.7769 15.3390 15.3390 20.1773 20.1774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0877 ( 3317 PWs) bands (ev): -11.2142 -11.2142 -11.1624 -11.1624 -9.5094 -9.5094 -9.4188 -9.4188 -5.4693 -5.4693 -5.4692 -5.4692 -5.3721 -5.3721 -5.3676 -5.3676 -5.0645 -5.0645 -5.0618 -5.0618 -4.8648 -4.8648 -4.8617 -4.8617 -4.8482 -4.8482 -4.8481 -4.8481 1.6986 1.6986 2.2010 2.2010 4.4577 4.4577 5.2548 5.2548 5.9649 5.9649 6.0135 6.0135 6.0253 6.0253 6.0769 6.0769 6.0930 6.0930 6.1083 6.1083 6.4937 6.4937 6.5212 6.5212 6.6083 6.6083 6.6221 6.6221 7.6734 7.6734 7.6739 7.6739 7.9036 7.9036 7.9038 7.9038 8.5312 8.5312 8.5518 8.5518 8.6437 8.6437 8.6600 8.6600 10.4755 10.4755 11.1101 11.1101 13.3531 13.3531 13.9348 13.9348 14.9202 14.9202 15.1965 15.1965 20.3927 20.3927 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3305 PWs) bands (ev): -11.1112 -11.1112 -11.0061 -11.0061 -9.5667 -9.5667 -9.3935 -9.3935 -5.4374 -5.4374 -5.4359 -5.4359 -5.3398 -5.3398 -5.3351 -5.3351 -5.0296 -5.0296 -5.0279 -5.0279 -4.8641 -4.8641 -4.8588 -4.8588 -4.8327 -4.8327 -4.8306 -4.8306 1.5663 1.5663 2.6084 2.6084 3.9705 3.9705 5.2214 5.2214 5.3517 5.3517 5.6716 5.6716 5.7216 5.7216 5.8440 5.8440 6.0699 6.0699 6.1056 6.1056 6.2313 6.2313 6.4760 6.4760 6.7773 6.7773 6.7902 6.7902 7.6787 7.6787 7.6800 7.6800 7.9311 7.9311 7.9317 7.9317 8.3899 8.3899 8.4571 8.4571 8.5978 8.5978 8.6885 8.6885 10.6605 10.6605 12.1887 12.1887 12.8768 12.8768 14.7245 14.7245 14.7517 14.7517 15.8796 15.8796 19.3691 19.3691 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0877 ( 3289 PWs) bands (ev): -11.0868 -11.0868 -11.0344 -11.0344 -9.5216 -9.5216 -9.4352 -9.4352 -5.4370 -5.4370 -5.4362 -5.4362 -5.3385 -5.3385 -5.3361 -5.3361 -5.0291 -5.0291 -5.0283 -5.0283 -4.8627 -4.8627 -4.8600 -4.8600 -4.8320 -4.8320 -4.8311 -4.8311 1.7511 1.7511 2.2304 2.2304 4.4224 4.4224 5.0201 5.0201 5.4047 5.4047 5.5427 5.5427 5.7705 5.7705 5.8899 5.8899 5.9291 5.9291 5.9926 5.9926 6.4491 6.4491 6.5624 6.5624 6.6894 6.6894 6.7144 6.7144 7.6795 7.6795 7.6801 7.6801 7.9314 7.9314 7.9317 7.9317 8.4232 8.4232 8.4747 8.4747 8.5859 8.5859 8.6482 8.6482 10.9491 10.9491 11.6169 11.6169 13.4467 13.4467 14.1537 14.1537 15.2454 15.2454 15.6835 15.6835 19.5684 19.5684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3289 PWs) bands (ev): -10.7657 -10.7657 -10.6571 -10.6571 -9.5975 -9.5975 -9.4435 -9.4435 -5.3987 -5.3987 -5.3964 -5.3964 -5.2390 -5.2390 -5.2347 -5.2347 -4.9798 -4.9798 -4.9760 -4.9760 -4.8466 -4.8466 -4.8427 -4.8427 -4.7354 -4.7354 -4.7176 -4.7176 1.6726 1.6726 2.4761 2.4761 3.6445 3.6445 4.0553 4.0553 4.5815 4.5815 5.1643 5.1643 5.1865 5.1865 5.2778 5.2778 5.5798 5.5798 6.0354 6.0354 6.2378 6.2378 6.8378 6.8378 6.8902 6.8902 7.0496 7.0496 7.6981 7.6981 7.7336 7.7336 8.0608 8.0608 8.0657 8.0657 8.1668 8.1668 8.3337 8.3337 8.4547 8.4547 8.7198 8.7198 11.5272 11.5272 12.6927 12.6927 13.3917 13.3917 14.5433 14.5433 15.7835 15.7835 17.0366 17.0366 18.4215 18.4215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0877 ( 3285 PWs) bands (ev): -10.7409 -10.7409 -10.6869 -10.6869 -9.5564 -9.5564 -9.4797 -9.4797 -5.3981 -5.3981 -5.3969 -5.3969 -5.2378 -5.2378 -5.2357 -5.2357 -4.9789 -4.9789 -4.9769 -4.9769 -4.8456 -4.8456 -4.8436 -4.8436 -4.7310 -4.7310 -4.7222 -4.7222 1.8302 1.8302 2.2148 2.2148 3.7724 3.7724 3.9520 3.9520 4.7772 4.7772 5.0139 5.0139 5.3305 5.3305 5.4149 5.4149 5.4754 5.4754 5.8121 5.8121 6.4058 6.4058 6.6930 6.6930 6.9377 6.9377 7.0206 7.0206 7.7095 7.7095 7.7268 7.7268 8.0629 8.0629 8.0652 8.0652 8.2148 8.2148 8.3247 8.3247 8.4949 8.4949 8.6478 8.6478 11.7582 11.7582 12.2868 12.2868 13.7712 13.7712 14.2777 14.2777 16.1000 16.1000 16.6857 16.6857 18.7284 18.7284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3299 PWs) bands (ev): -10.3164 -10.3164 -10.2025 -10.2025 -9.6475 -9.6475 -9.5120 -9.5120 -5.3898 -5.3898 -5.3874 -5.3874 -5.1447 -5.1447 -5.1386 -5.1386 -4.9690 -4.9690 -4.9651 -4.9651 -4.8031 -4.8031 -4.8017 -4.8017 -4.5240 -4.5240 -4.4818 -4.4818 1.6206 1.6206 1.9725 1.9725 2.6996 2.6996 3.1127 3.1127 4.4256 4.4256 4.6882 4.6882 4.8062 4.8062 4.8507 4.8507 5.0982 5.0982 6.0389 6.0389 6.1935 6.1935 6.8139 6.8139 7.1364 7.1364 7.1693 7.1693 7.8894 7.8894 8.0816 8.0816 8.2164 8.2164 8.2215 8.2215 8.2878 8.2878 8.3608 8.3608 8.4299 8.4299 8.7288 8.7288 12.0354 12.0354 12.5742 12.5742 14.0808 14.0808 14.1962 14.1962 16.2487 16.2487 16.8751 16.8751 18.3771 18.3771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0877 ( 3299 PWs) bands (ev): -10.2918 -10.2918 -10.2356 -10.2356 -9.6090 -9.6090 -9.5420 -9.5420 -5.3892 -5.3892 -5.3880 -5.3880 -5.1431 -5.1431 -5.1400 -5.1400 -4.9681 -4.9681 -4.9661 -4.9661 -4.8027 -4.8027 -4.8020 -4.8020 -4.5137 -4.5137 -4.4927 -4.4927 1.7039 1.7039 1.8783 1.8783 2.7939 2.7939 2.9967 2.9967 4.4094 4.4094 4.4647 4.4647 4.8970 4.8970 5.0192 5.0192 5.2940 5.2940 5.8209 5.8209 6.3466 6.3466 6.6485 6.6485 7.1473 7.1473 7.1651 7.1651 7.9212 7.9212 8.0322 8.0322 8.2270 8.2270 8.2385 8.2385 8.3304 8.3304 8.4015 8.4015 8.4488 8.4488 8.6400 8.6400 12.1823 12.1823 12.4548 12.4548 14.0807 14.0807 14.1462 14.1462 16.4349 16.4349 16.7448 16.7448 18.4536 18.4536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3302 PWs) bands (ev): -9.9427 -9.9427 -9.8254 -9.8254 -9.7281 -9.7281 -9.6019 -9.6019 -5.3967 -5.3967 -5.3948 -5.3948 -5.1154 -5.1154 -5.1112 -5.1112 -4.9498 -4.9498 -4.9459 -4.9459 -4.7683 -4.7683 -4.7679 -4.7679 -4.3420 -4.3420 -4.2881 -4.2881 1.3609 1.3609 1.4620 1.4620 2.1894 2.1894 2.5868 2.5868 4.1799 4.1799 4.5833 4.5833 4.6875 4.6875 4.8009 4.8009 4.8291 4.8291 5.9739 5.9739 6.1550 6.1550 6.7846 6.7846 7.1195 7.1195 7.1228 7.1228 7.7989 7.7989 8.0835 8.0835 8.2299 8.2299 8.3744 8.3744 8.4079 8.4079 8.7204 8.7204 8.9834 8.9834 9.2415 9.2415 11.7803 11.7803 12.5541 12.5541 14.0878 14.0878 14.3281 14.3281 15.2382 15.2382 16.3893 16.3893 16.9127 16.9127 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0877 ( 3302 PWs) bands (ev): -9.9229 -9.9229 -9.8706 -9.8706 -9.6807 -9.6807 -9.6240 -9.6240 -5.3962 -5.3962 -5.3953 -5.3953 -5.1143 -5.1143 -5.1122 -5.1122 -4.9488 -4.9488 -4.9469 -4.9469 -4.7681 -4.7681 -4.7680 -4.7680 -4.3288 -4.3288 -4.3018 -4.3018 1.3790 1.3790 1.4276 1.4276 2.3027 2.3027 2.5018 2.5018 4.1877 4.1877 4.3271 4.3271 4.6321 4.6321 4.7436 4.7436 5.3451 5.3451 5.8173 5.8173 6.3032 6.3032 6.6100 6.6100 7.1220 7.1220 7.1232 7.1232 7.8186 7.8186 7.9725 7.9725 8.3312 8.3312 8.3717 8.3717 8.4365 8.4365 8.6243 8.6243 9.0749 9.0749 9.1993 9.1993 11.9784 11.9784 12.3651 12.3651 14.1481 14.1481 14.2962 14.2962 15.3745 15.3745 15.8243 15.8243 17.6909 17.6909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3292 PWs) bands (ev): -10.8746 -10.8746 -10.7671 -10.7671 -9.5871 -9.5871 -9.4276 -9.4276 -5.4019 -5.4019 -5.3995 -5.3995 -5.2733 -5.2733 -5.2706 -5.2706 -4.9805 -4.9805 -4.9789 -4.9789 -4.8625 -4.8625 -4.8577 -4.8577 -4.7731 -4.7731 -4.7625 -4.7625 1.6505 1.6505 2.5448 2.5448 3.9286 3.9286 4.5830 4.5830 4.6114 4.6114 4.7603 4.7603 5.1946 5.1946 5.9407 5.9407 5.9835 5.9835 6.0412 6.0412 6.2667 6.2667 6.2971 6.2971 6.9492 6.9492 6.9756 6.9756 7.6574 7.6574 7.6578 7.6578 8.0297 8.0297 8.0391 8.0391 8.2558 8.2558 8.3056 8.3056 8.6083 8.6083 8.6222 8.6222 11.3117 11.3117 12.7623 12.7623 13.0923 13.0923 14.6576 14.6576 15.5881 15.5881 16.7705 16.7705 18.5301 18.5301 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0877 ( 3273 PWs) bands (ev): -10.8499 -10.8499 -10.7963 -10.7963 -9.5450 -9.5450 -9.4654 -9.4654 -5.4018 -5.4018 -5.3995 -5.3995 -5.2727 -5.2727 -5.2710 -5.2710 -4.9800 -4.9800 -4.9792 -4.9792 -4.8618 -4.8618 -4.8582 -4.8582 -4.7706 -4.7706 -4.7649 -4.7649 1.8192 1.8192 2.2414 2.2414 4.1747 4.1747 4.4518 4.4518 4.6823 4.6823 4.7408 4.7408 5.3569 5.3569 5.7665 5.7665 5.9471 5.9471 5.9581 5.9581 6.3341 6.3341 6.3490 6.3490 6.9358 6.9358 6.9399 6.9399 7.6572 7.6572 7.6580 7.6580 8.0330 8.0330 8.0376 8.0376 8.3101 8.3101 8.3311 8.3311 8.5684 8.5684 8.5811 8.5811 11.5671 11.5671 12.1701 12.1701 13.6809 13.6809 14.3145 14.3145 15.9229 15.9229 16.4710 16.4710 18.8142 18.8142 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3291 PWs) bands (ev): -10.4757 -10.4757 -10.3637 -10.3637 -9.6257 -9.6257 -9.4846 -9.4846 -5.3733 -5.3733 -5.3703 -5.3703 -5.1857 -5.1857 -5.1797 -5.1797 -4.9433 -4.9433 -4.9408 -4.9408 -4.8344 -4.8344 -4.8310 -4.8310 -4.6177 -4.6177 -4.5848 -4.5848 1.6893 1.6893 2.2328 2.2328 3.2459 3.2459 3.5758 3.5758 4.0162 4.0162 4.3568 4.3568 4.8187 4.8187 5.3750 5.3750 5.6386 5.6386 5.9178 5.9178 6.1481 6.1481 6.3945 6.3945 7.2754 7.2754 7.3206 7.3206 7.7097 7.7097 7.7615 7.7615 8.0426 8.0426 8.1528 8.1528 8.3151 8.3151 8.3606 8.3606 8.4647 8.4647 8.6410 8.6410 12.0760 12.0760 12.5606 12.5606 14.1119 14.1119 14.4183 14.4183 16.5705 16.5705 17.7338 17.7338 18.1853 18.1853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0877 ( 3303 PWs) bands (ev): -10.4508 -10.4508 -10.3953 -10.3953 -9.5869 -9.5869 -9.5168 -9.5168 -5.3731 -5.3731 -5.3706 -5.3706 -5.1842 -5.1842 -5.1812 -5.1812 -4.9428 -4.9428 -4.9415 -4.9415 -4.8343 -4.8343 -4.8313 -4.8313 -4.6097 -4.6097 -4.5933 -4.5933 1.8094 1.8094 2.0779 2.0779 3.3169 3.3169 3.4714 3.4714 4.0854 4.0854 4.2274 4.2274 5.1086 5.1086 5.4050 5.4050 5.5584 5.5584 5.8146 5.8146 6.1704 6.1704 6.3390 6.3390 7.2929 7.2929 7.3082 7.3082 7.7240 7.7240 7.7504 7.7504 8.0933 8.0933 8.1637 8.1637 8.3372 8.3372 8.3619 8.3619 8.4532 8.4532 8.5656 8.5656 12.2039 12.2039 12.4460 12.4460 14.1807 14.1807 14.3328 14.3328 16.7920 16.7920 17.2996 17.2996 18.5934 18.5934 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3307 PWs) bands (ev): -10.0644 -10.0644 -9.9476 -9.9476 -9.6820 -9.6820 -9.5545 -9.5545 -5.3640 -5.3640 -5.3617 -5.3617 -5.1318 -5.1318 -5.1267 -5.1267 -4.9211 -4.9211 -4.9192 -4.9192 -4.7871 -4.7871 -4.7861 -4.7861 -4.4302 -4.4302 -4.3819 -4.3819 1.5238 1.5238 1.6956 1.6956 2.4770 2.4770 2.8771 2.8771 3.9160 3.9160 4.2330 4.2330 4.5033 4.5033 4.9087 4.9087 5.2042 5.2042 5.8913 5.8913 6.1310 6.1310 6.3691 6.3691 7.2777 7.2777 7.3263 7.3263 7.8502 7.8502 8.0826 8.0826 8.1368 8.1368 8.1713 8.1713 8.3336 8.3336 8.6323 8.6323 8.7556 8.7556 8.9993 8.9993 12.1388 12.1388 12.7876 12.7876 14.1991 14.1991 14.5638 14.5638 16.3039 16.3039 16.8274 16.8274 17.3211 17.3211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0877 ( 3301 PWs) bands (ev): -10.0413 -10.0413 -9.9851 -9.9851 -9.6418 -9.6418 -9.5803 -9.5803 -5.3638 -5.3638 -5.3618 -5.3618 -5.1305 -5.1305 -5.1279 -5.1279 -4.9206 -4.9206 -4.9196 -4.9196 -4.7868 -4.7868 -4.7863 -4.7863 -4.4185 -4.4185 -4.3941 -4.3941 1.5641 1.5641 1.6490 1.6490 2.5760 2.5760 2.7764 2.7764 3.9462 3.9462 4.0778 4.0778 4.6347 4.6347 4.8181 4.8181 5.4225 5.4225 5.8045 5.8045 6.1421 6.1421 6.3271 6.3271 7.2863 7.2863 7.3088 7.3088 7.8891 7.8891 8.0084 8.0084 8.1658 8.1658 8.1780 8.1780 8.3667 8.3667 8.5400 8.5400 8.8382 8.8382 8.9558 8.9558 12.3022 12.3022 12.6248 12.6248 14.2979 14.2979 14.4827 14.4827 16.3617 16.3617 16.5652 16.5652 17.8290 17.8290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3312 PWs) bands (ev): -9.8242 -9.8242 -9.7693 -9.7693 -9.7084 -9.7084 -9.6433 -9.6433 -5.3639 -5.3639 -5.3621 -5.3621 -5.1190 -5.1190 -5.1147 -5.1147 -4.9061 -4.9061 -4.9052 -4.9052 -4.7670 -4.7670 -4.7655 -4.7655 -4.3468 -4.3468 -4.2948 -4.2948 1.3694 1.3694 1.4348 1.4348 2.2321 2.2321 2.6359 2.6359 4.0118 4.0118 4.1704 4.1704 4.2116 4.2116 4.7907 4.7907 5.1210 5.1210 5.9633 5.9633 6.0178 6.0178 6.3466 6.3466 7.2419 7.2419 7.2982 7.2982 7.8039 7.8039 8.0899 8.0899 8.2051 8.2051 8.2951 8.2951 8.3323 8.3323 8.6367 8.6367 9.1996 9.1996 9.3427 9.3427 12.1380 12.1380 12.6936 12.6936 14.6063 14.6063 14.6810 14.6810 14.9778 14.9778 16.4095 16.4095 16.9006 16.9006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0877 ( 3306 PWs) bands (ev): -9.8147 -9.8147 -9.7898 -9.7898 -9.6853 -9.6853 -9.6553 -9.6553 -5.3638 -5.3638 -5.3620 -5.3620 -5.1179 -5.1179 -5.1157 -5.1157 -4.9059 -4.9059 -4.9053 -4.9053 -4.7667 -4.7667 -4.7657 -4.7657 -4.3340 -4.3340 -4.3078 -4.3078 1.3791 1.3791 1.4103 1.4103 2.3429 2.3429 2.5450 2.5450 4.0040 4.0040 4.0659 4.0659 4.3496 4.3496 4.5766 4.5766 5.4187 5.4187 5.8165 5.8165 6.1161 6.1161 6.3192 6.3192 7.2504 7.2504 7.2765 7.2765 7.8366 7.8366 7.9775 7.9775 8.2574 8.2574 8.2924 8.2924 8.3623 8.3623 8.5357 8.5357 9.2662 9.2662 9.3361 9.3361 12.2912 12.2912 12.5726 12.5726 14.5413 14.5413 14.6133 14.6133 15.2699 15.2699 15.8263 15.8263 17.6857 17.6857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3294 PWs) bands (ev): -10.1137 -10.1137 -9.9973 -9.9973 -9.6642 -9.6642 -9.5362 -9.5362 -5.3275 -5.3275 -5.3239 -5.3239 -5.1573 -5.1573 -5.1518 -5.1518 -4.8724 -4.8724 -4.8677 -4.8677 -4.8107 -4.8107 -4.8074 -4.8074 -4.4937 -4.4937 -4.4498 -4.4498 1.6269 1.6269 1.8691 1.8691 3.0165 3.0165 3.1859 3.1859 3.1995 3.1995 3.7820 3.7820 4.6730 4.6730 5.0929 5.0929 5.5843 5.5843 5.5964 5.5964 5.7611 5.7611 6.1885 6.1885 7.5629 7.5629 7.5720 7.5720 7.7455 7.7455 7.8280 7.8280 7.9359 7.9359 8.0904 8.0904 8.4429 8.4429 8.4877 8.4877 8.7217 8.7217 8.9280 8.9280 12.5458 12.5458 12.7199 12.7199 14.5472 14.5472 14.7901 14.7901 17.5645 17.5645 17.6728 17.6728 17.8238 17.8238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0877 ( 3304 PWs) bands (ev): -10.0899 -10.0899 -10.0333 -10.0333 -9.6252 -9.6252 -9.5628 -9.5628 -5.3272 -5.3272 -5.3244 -5.3244 -5.1561 -5.1561 -5.1530 -5.1530 -4.8719 -4.8719 -4.8684 -4.8684 -4.8106 -4.8106 -4.8076 -4.8076 -4.4830 -4.4830 -4.4608 -4.4608 1.6879 1.6879 1.8093 1.8093 3.0294 3.0294 3.0846 3.0846 3.3687 3.3687 3.6151 3.6151 4.8757 4.8757 5.1048 5.1048 5.4332 5.4332 5.4520 5.4520 5.9584 5.9584 6.1665 6.1665 7.5558 7.5558 7.5776 7.5776 7.7695 7.7695 7.8143 7.8143 8.0174 8.0174 8.0780 8.0780 8.3755 8.3755 8.4152 8.4152 8.7928 8.7928 8.8916 8.8916 12.6015 12.6015 12.6887 12.6887 14.6088 14.6088 14.7304 14.7304 17.5670 17.5670 17.5850 17.5850 18.0501 18.0502 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3304 PWs) bands (ev): -9.8349 -9.8349 -9.7156 -9.7156 -9.7138 -9.7138 -9.5930 -9.5930 -5.2899 -5.2899 -5.2868 -5.2868 -5.1457 -5.1457 -5.1405 -5.1405 -4.8322 -4.8322 -4.8311 -4.8311 -4.7528 -4.7528 -4.7432 -4.7432 -4.4423 -4.4423 -4.3987 -4.3987 1.5393 1.5393 1.5815 1.5815 2.5586 2.5586 2.9765 2.9765 3.1721 3.1721 3.5497 3.5497 4.3932 4.3932 4.5729 4.5729 5.2885 5.2885 5.6505 5.6505 5.7167 5.7167 6.0709 6.0709 7.5284 7.5284 7.5611 7.5611 7.8222 7.8222 8.0085 8.0085 8.0499 8.0499 8.1389 8.1389 8.3093 8.3093 8.4692 8.4692 9.1419 9.1419 9.3173 9.3173 12.9348 12.9348 13.3223 13.3223 14.9325 14.9325 15.0830 15.0830 15.9104 15.9104 15.9425 15.9425 17.7230 17.7230 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0877 ( 3298 PWs) bands (ev): -9.8189 -9.8189 -9.7750 -9.7750 -9.6540 -9.6540 -9.6093 -9.6093 -5.2894 -5.2894 -5.2873 -5.2873 -5.1447 -5.1447 -5.1414 -5.1414 -4.8320 -4.8320 -4.8313 -4.8313 -4.7511 -4.7511 -4.7453 -4.7453 -4.4319 -4.4319 -4.4088 -4.4088 1.5486 1.5486 1.5697 1.5697 2.6322 2.6322 2.8155 2.8155 3.3257 3.3257 3.4927 3.4927 4.4329 4.4329 4.5416 4.5416 5.2329 5.2329 5.4139 5.4139 5.9809 5.9809 6.1441 6.1441 7.5314 7.5314 7.5525 7.5525 7.8985 7.8985 7.9817 7.9817 8.0551 8.0551 8.0978 8.0978 8.2627 8.2627 8.3705 8.3705 9.2185 9.2185 9.3027 9.3027 13.0436 13.0436 13.2385 13.2385 14.9661 14.9661 15.0420 15.0420 15.9241 15.9241 15.9432 15.9432 17.7868 17.7868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3288 PWs) bands (ev): -9.7352 -9.7352 -9.7341 -9.7341 -9.6157 -9.6157 -9.6148 -9.6148 -5.2278 -5.2278 -5.2254 -5.2254 -5.1746 -5.1746 -5.1677 -5.1677 -4.8156 -4.8156 -4.8154 -4.8154 -4.6404 -4.6404 -4.6138 -4.6138 -4.5390 -4.5390 -4.5077 -4.5077 1.5820 1.5820 1.6252 1.6252 2.7221 2.7221 2.7387 2.7387 3.2094 3.2094 3.2279 3.2279 4.1532 4.1532 4.3421 4.3421 5.2994 5.2994 5.3047 5.3047 5.8743 5.8743 5.8941 5.8941 7.6804 7.6804 7.6975 7.6975 7.8393 7.8393 7.9267 7.9267 7.9432 7.9432 8.2354 8.2354 8.2716 8.2716 8.3556 8.3556 9.3061 9.3061 9.3075 9.3075 14.0658 14.0658 14.6179 14.6179 14.6597 14.6597 14.6717 14.6717 15.3175 15.3175 15.4390 15.4390 17.2597 17.2600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0877 ( 3306 PWs) bands (ev): -9.7352 -9.7352 -9.7341 -9.7341 -9.6157 -9.6157 -9.6149 -9.6149 -5.2281 -5.2281 -5.2255 -5.2255 -5.1746 -5.1746 -5.1678 -5.1678 -4.8157 -4.8157 -4.8155 -4.8155 -4.6408 -4.6408 -4.6137 -4.6137 -4.5391 -4.5391 -4.5076 -4.5076 1.5925 1.5925 1.6141 1.6141 2.6980 2.6980 2.7141 2.7141 3.2579 3.2579 3.2781 3.2781 4.1987 4.1987 4.2930 4.2930 5.1410 5.1410 5.1541 5.1541 6.0525 6.0525 6.0617 6.0617 7.6714 7.6714 7.7176 7.7176 7.8851 7.8851 7.9541 7.9541 7.9601 7.9601 8.1421 8.1421 8.1860 8.1860 8.2641 8.2641 9.3415 9.3415 9.3444 9.3444 14.2101 14.2101 14.5104 14.5104 14.6328 14.6328 14.6759 14.6759 15.3626 15.3626 15.4193 15.4193 17.2507 17.2512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0877 ( 3289 PWs) bands (ev): -11.0868 -11.0868 -11.0344 -11.0344 -9.5216 -9.5216 -9.4352 -9.4352 -5.4370 -5.4370 -5.4362 -5.4362 -5.3385 -5.3385 -5.3361 -5.3361 -5.0291 -5.0291 -5.0283 -5.0283 -4.8627 -4.8627 -4.8600 -4.8600 -4.8320 -4.8320 -4.8311 -4.8311 1.7511 1.7511 2.2304 2.2304 4.4224 4.4224 5.0201 5.0201 5.4048 5.4048 5.5427 5.5427 5.7705 5.7705 5.8898 5.8898 5.9291 5.9291 5.9927 5.9927 6.4491 6.4491 6.5624 6.5624 6.6894 6.6894 6.7144 6.7144 7.6795 7.6795 7.6801 7.6801 7.9314 7.9314 7.9317 7.9317 8.4232 8.4232 8.4747 8.4747 8.5859 8.5859 8.6482 8.6482 10.9491 10.9491 11.6169 11.6169 13.4467 13.4467 14.1537 14.1537 15.2454 15.2454 15.6835 15.6835 19.5684 19.5684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0877 ( 3285 PWs) bands (ev): -10.7409 -10.7409 -10.6869 -10.6869 -9.5564 -9.5564 -9.4797 -9.4797 -5.3981 -5.3981 -5.3969 -5.3969 -5.2378 -5.2378 -5.2357 -5.2357 -4.9789 -4.9789 -4.9769 -4.9769 -4.8456 -4.8456 -4.8436 -4.8436 -4.7310 -4.7310 -4.7222 -4.7222 1.8302 1.8302 2.2148 2.2148 3.7725 3.7725 3.9519 3.9519 4.7771 4.7771 5.0140 5.0140 5.3305 5.3305 5.4148 5.4148 5.4754 5.4754 5.8121 5.8121 6.4058 6.4058 6.6930 6.6930 6.9377 6.9377 7.0206 7.0206 7.7095 7.7095 7.7268 7.7268 8.0629 8.0629 8.0652 8.0652 8.2148 8.2148 8.3247 8.3247 8.4949 8.4949 8.6478 8.6478 11.7582 11.7582 12.2868 12.2868 13.7712 13.7712 14.2777 14.2777 16.1000 16.1000 16.6857 16.6857 18.7284 18.7284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0877 ( 3299 PWs) bands (ev): -10.2918 -10.2918 -10.2356 -10.2356 -9.6090 -9.6090 -9.5420 -9.5420 -5.3892 -5.3892 -5.3880 -5.3880 -5.1431 -5.1431 -5.1400 -5.1400 -4.9681 -4.9681 -4.9661 -4.9661 -4.8027 -4.8027 -4.8020 -4.8020 -4.5137 -4.5137 -4.4927 -4.4927 1.7039 1.7039 1.8783 1.8783 2.7939 2.7939 2.9966 2.9966 4.4094 4.4094 4.4648 4.4648 4.8970 4.8970 5.0192 5.0192 5.2939 5.2939 5.8209 5.8209 6.3466 6.3466 6.6485 6.6485 7.1473 7.1473 7.1651 7.1651 7.9212 7.9212 8.0322 8.0322 8.2270 8.2270 8.2385 8.2385 8.3304 8.3304 8.4015 8.4015 8.4488 8.4488 8.6400 8.6400 12.1823 12.1823 12.4548 12.4548 14.0807 14.0807 14.1462 14.1462 16.4349 16.4349 16.7448 16.7448 18.4536 18.4536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0877 ( 3302 PWs) bands (ev): -9.9229 -9.9229 -9.8706 -9.8706 -9.6807 -9.6807 -9.6240 -9.6240 -5.3962 -5.3962 -5.3953 -5.3953 -5.1143 -5.1143 -5.1122 -5.1122 -4.9488 -4.9488 -4.9469 -4.9469 -4.7681 -4.7681 -4.7680 -4.7680 -4.3288 -4.3288 -4.3018 -4.3018 1.3790 1.3790 1.4276 1.4276 2.3027 2.3027 2.5017 2.5017 4.1877 4.1877 4.3271 4.3271 4.6321 4.6321 4.7436 4.7436 5.3451 5.3451 5.8173 5.8173 6.3032 6.3032 6.6100 6.6100 7.1220 7.1220 7.1232 7.1232 7.8186 7.8186 7.9725 7.9725 8.3312 8.3312 8.3717 8.3717 8.4365 8.4365 8.6243 8.6243 9.0749 9.0749 9.1993 9.1993 11.9784 11.9784 12.3651 12.3651 14.1482 14.1482 14.2962 14.2962 15.3745 15.3745 15.8243 15.8243 17.6909 17.6909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0877 ( 3303 PWs) bands (ev): -10.4508 -10.4508 -10.3953 -10.3953 -9.5869 -9.5869 -9.5168 -9.5168 -5.3731 -5.3731 -5.3706 -5.3706 -5.1842 -5.1842 -5.1812 -5.1812 -4.9428 -4.9428 -4.9415 -4.9415 -4.8343 -4.8343 -4.8313 -4.8313 -4.6097 -4.6097 -4.5933 -4.5933 1.8094 1.8094 2.0779 2.0779 3.3170 3.3170 3.4714 3.4714 4.0854 4.0854 4.2275 4.2275 5.1086 5.1086 5.4049 5.4049 5.5585 5.5585 5.8146 5.8146 6.1704 6.1704 6.3390 6.3390 7.2929 7.2929 7.3082 7.3082 7.7240 7.7240 7.7504 7.7504 8.0933 8.0933 8.1637 8.1637 8.3372 8.3372 8.3619 8.3619 8.4532 8.4532 8.5656 8.5656 12.2039 12.2039 12.4460 12.4460 14.1807 14.1807 14.3328 14.3328 16.7920 16.7920 17.2996 17.2996 18.5935 18.5935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0877 ( 3301 PWs) bands (ev): -10.0413 -10.0413 -9.9851 -9.9851 -9.6418 -9.6418 -9.5803 -9.5803 -5.3638 -5.3638 -5.3618 -5.3618 -5.1305 -5.1305 -5.1279 -5.1279 -4.9206 -4.9206 -4.9196 -4.9196 -4.7868 -4.7868 -4.7863 -4.7863 -4.4185 -4.4185 -4.3941 -4.3941 1.5641 1.5641 1.6489 1.6489 2.5760 2.5760 2.7764 2.7764 3.9461 3.9461 4.0778 4.0778 4.6348 4.6348 4.8180 4.8180 5.4225 5.4225 5.8045 5.8045 6.1420 6.1420 6.3271 6.3271 7.2863 7.2863 7.3088 7.3088 7.8891 7.8891 8.0084 8.0084 8.1658 8.1658 8.1780 8.1780 8.3667 8.3667 8.5400 8.5400 8.8382 8.8382 8.9558 8.9558 12.3022 12.3022 12.6248 12.6248 14.2979 14.2979 14.4827 14.4827 16.3617 16.3617 16.5652 16.5652 17.8290 17.8290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0877 ( 3298 PWs) bands (ev): -9.8189 -9.8189 -9.7750 -9.7750 -9.6540 -9.6540 -9.6093 -9.6093 -5.2894 -5.2894 -5.2873 -5.2873 -5.1447 -5.1447 -5.1414 -5.1414 -4.8320 -4.8320 -4.8313 -4.8313 -4.7511 -4.7511 -4.7453 -4.7453 -4.4319 -4.4319 -4.4088 -4.4088 1.5486 1.5486 1.5697 1.5697 2.6322 2.6322 2.8155 2.8155 3.3257 3.3257 3.4928 3.4928 4.4330 4.4330 4.5415 4.5415 5.2328 5.2328 5.4139 5.4139 5.9809 5.9809 6.1441 6.1441 7.5314 7.5314 7.5525 7.5525 7.8985 7.8985 7.9817 7.9817 8.0551 8.0551 8.0978 8.0978 8.2627 8.2627 8.3705 8.3705 9.2185 9.2185 9.3027 9.3027 13.0436 13.0436 13.2385 13.2385 14.9661 14.9661 15.0420 15.0420 15.9241 15.9241 15.9432 15.9432 17.7867 17.7867 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7755 ev ! total energy = -717.31943877 Ry Harris-Foulkes estimate = -717.31943878 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.77650081 Ry hartree contribution = 235.63509932 Ry xc contribution = -206.54827240 Ry ewald contribution = -434.62976488 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file GaCuO2.save init_run : 1.89s CPU 1.96s WALL ( 1 calls) electrons : 63.66s CPU 65.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.84s CPU 56.02s WALL ( 12 calls) sum_band : 7.82s CPU 7.99s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.95s CPU 0.97s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 775 calls) cegterg : 52.96s CPU 53.68s WALL ( 372 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.88s WALL ( 372 calls) addusdens : 0.55s CPU 0.56s WALL ( 12 calls) Called by *egterg: h_psi : 27.03s CPU 27.61s WALL ( 1490 calls) s_psi : 5.20s CPU 5.12s WALL ( 1490 calls) g_psi : 0.07s CPU 0.07s WALL ( 1087 calls) cdiaghg : 16.30s CPU 16.58s WALL ( 1459 calls) cegterg:over : 2.02s CPU 1.98s WALL ( 1087 calls) cegterg:upda : 1.39s CPU 1.38s WALL ( 1087 calls) cegterg:last : 0.58s CPU 0.58s WALL ( 372 calls) cdiaghg:chol : 0.93s CPU 0.96s WALL ( 1459 calls) cdiaghg:inve : 0.60s CPU 0.65s WALL ( 1459 calls) cdiaghg:para : 1.13s CPU 1.22s WALL ( 2918 calls) Called by h_psi: h_psi:vloc : 21.13s CPU 21.61s WALL ( 1490 calls) h_psi:vnl : 5.78s CPU 5.92s WALL ( 1490 calls) add_vuspsi : 3.11s CPU 3.24s WALL ( 1490 calls) General routines calbec : 3.55s CPU 3.64s WALL ( 1862 calls) fft : 0.10s CPU 0.09s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 23.24s CPU 23.93s WALL ( 405088 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 9.74s CPU 9.95s WALL ( 405575 calls) PWSCF : 1m 9.49s CPU 1m13.59s WALL This run was terminated on: 17:44:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=