Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:39 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 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 12 3 1810 792 125 Max 21 13 4 1831 820 150 Sum 745 433 121 65521 29035 4869 bravais-lattice index = 14 lattice parameter (alat) = 5.7270 a.u. unit-cell volume = 663.9357 (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)= 5.727004 celldm(2)= 1.000000 celldm(3)= 4.081436 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 4.081436 ) 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 0.245012 ) 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 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ga 13.00 69.72300 Ga( 1.00) Ag 11.00 107.86820 Ag( 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 0.0816706), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0816706), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0816706), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0816706), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0816706), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0816706), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0816706), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0816706), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0816706), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0816706), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0816706), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0816706), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0816706), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0816706), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0816706), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0816706), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0816706), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0816706), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0816706), 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: 65521 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 29035 G-vectors FFT dimensions: ( 25, 25, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 230, 86) NL pseudopotentials 0.34 Mb ( 115, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1816) G-vector shells 0.01 Mb ( 877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 230, 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 71.99378, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 41.3 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 9.1 secs total energy = -639.49166765 Ry Harris-Foulkes estimate = -640.70225228 Ry estimated scf accuracy < 1.59310254 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.9 total cpu time spent up to now is 16.5 secs total energy = -639.76937294 Ry Harris-Foulkes estimate = -641.11122166 Ry estimated scf accuracy < 3.06083668 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 4.2 total cpu time spent up to now is 22.8 secs total energy = -640.36334023 Ry Harris-Foulkes estimate = -640.39724964 Ry estimated scf accuracy < 0.07887464 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 28.9 secs total energy = -640.38660817 Ry Harris-Foulkes estimate = -640.38825676 Ry estimated scf accuracy < 0.00574784 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 4.5 total cpu time spent up to now is 35.5 secs total energy = -640.38772317 Ry Harris-Foulkes estimate = -640.38811013 Ry estimated scf accuracy < 0.00088847 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.3 total cpu time spent up to now is 41.1 secs total energy = -640.38778695 Ry Harris-Foulkes estimate = -640.38788894 Ry estimated scf accuracy < 0.00022613 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 3.4 total cpu time spent up to now is 46.4 secs total energy = -640.38780841 Ry Harris-Foulkes estimate = -640.38785111 Ry estimated scf accuracy < 0.00011350 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.2 total cpu time spent up to now is 50.8 secs total energy = -640.38782815 Ry Harris-Foulkes estimate = -640.38782913 Ry estimated scf accuracy < 0.00000265 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 3.5 total cpu time spent up to now is 58.3 secs total energy = -640.38782999 Ry Harris-Foulkes estimate = -640.38783032 Ry estimated scf accuracy < 0.00000090 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.5 total cpu time spent up to now is 62.4 secs total energy = -640.38783002 Ry Harris-Foulkes estimate = -640.38783008 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.1 total cpu time spent up to now is 68.7 secs total energy = -640.38783009 Ry Harris-Foulkes estimate = -640.38783010 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 1.6 total cpu time spent up to now is 72.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3675 PWs) bands (ev): -10.2918 -10.2918 -10.2120 -10.2120 -8.5229 -8.5229 -8.3773 -8.3773 -4.6556 -4.6556 -4.6547 -4.6547 -4.5606 -4.5606 -4.5544 -4.5544 -4.2490 -4.2490 -4.2441 -4.2441 -4.0539 -4.0539 -4.0491 -4.0491 -4.0426 -4.0426 -4.0419 -4.0419 2.4838 2.4838 3.7113 3.7113 4.5122 4.5122 4.7844 4.7844 4.9040 4.9040 5.7428 5.7428 5.7487 5.7487 6.0942 6.0942 6.1682 6.1682 6.2598 6.2598 6.2607 6.2607 6.3006 6.3006 6.3781 6.3781 6.6258 6.6258 7.2795 7.2795 7.3212 7.3212 7.5066 7.5066 7.5151 7.5151 7.9555 7.9555 8.0832 8.0832 8.0981 8.0981 8.1933 8.1933 9.9765 9.9765 11.9178 11.9178 12.5235 12.5235 14.5254 14.5254 14.7339 14.7339 15.7481 15.7481 18.7673 18.7673 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 0.0817 ( 3621 PWs) bands (ev): -10.2728 -10.2728 -10.2330 -10.2330 -8.4857 -8.4857 -8.4129 -8.4129 -4.6552 -4.6552 -4.6548 -4.6548 -4.5586 -4.5586 -4.5555 -4.5555 -4.2476 -4.2476 -4.2451 -4.2451 -4.0525 -4.0525 -4.0500 -4.0500 -4.0421 -4.0421 -4.0418 -4.0418 2.6770 2.6770 3.2048 3.2048 4.7402 4.7402 4.7771 4.7771 5.3316 5.3316 5.7444 5.7444 5.7474 5.7474 6.1136 6.1136 6.1237 6.1237 6.2206 6.2206 6.2605 6.2605 6.2608 6.2608 6.3184 6.3184 6.3571 6.3571 7.3303 7.3303 7.3673 7.3673 7.4413 7.4413 7.4632 7.4632 8.0018 8.0018 8.0712 8.0712 8.1159 8.1159 8.1702 8.1702 10.3738 10.3738 11.2080 11.2080 13.2069 13.2069 13.9959 13.9959 15.1383 15.1383 15.5559 15.5559 18.9493 18.9493 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 ( 3621 PWs) bands (ev): -10.1653 -10.1653 -10.0842 -10.0842 -8.5426 -8.5426 -8.4036 -8.4036 -4.6218 -4.6218 -4.6207 -4.6207 -4.5251 -4.5251 -4.5217 -4.5217 -4.2117 -4.2117 -4.2105 -4.2105 -4.0524 -4.0524 -4.0482 -4.0482 -4.0243 -4.0243 -4.0227 -4.0227 2.5161 2.5161 3.7039 3.7039 4.5478 4.5478 5.0058 5.0058 5.0678 5.0678 5.5934 5.5934 5.7233 5.7233 5.8254 5.8254 5.9089 5.9089 6.1197 6.1197 6.2600 6.2600 6.3114 6.3114 6.3321 6.3321 6.5300 6.5300 6.8320 6.8320 6.9621 6.9621 7.2873 7.2873 7.5910 7.5910 7.6693 7.6693 7.7711 7.7711 8.0491 8.0491 8.2916 8.2916 10.5085 10.5085 12.4841 12.4841 12.6091 12.6091 14.8582 14.8582 15.0246 15.0246 16.2987 16.2987 18.6469 18.6469 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 0.0817 ( 3619 PWs) bands (ev): -10.1461 -10.1461 -10.1056 -10.1056 -8.5069 -8.5069 -8.4374 -8.4374 -4.6216 -4.6216 -4.6210 -4.6210 -4.5241 -4.5241 -4.5224 -4.5224 -4.2114 -4.2114 -4.2108 -4.2108 -4.0513 -4.0513 -4.0493 -4.0493 -4.0239 -4.0239 -4.0232 -4.0232 2.7054 2.7054 3.2195 3.2195 4.9249 4.9249 4.9963 4.9963 5.2864 5.2864 5.6150 5.6150 5.7130 5.7130 5.8174 5.8174 5.8915 5.8915 6.1252 6.1252 6.1396 6.1396 6.2354 6.2354 6.3197 6.3197 6.3257 6.3257 6.9282 6.9282 7.0995 7.0995 7.1770 7.1770 7.3913 7.3913 7.7324 7.7324 7.9257 7.9257 8.0450 8.0450 8.2226 8.2226 10.8572 10.8572 11.6366 11.6366 13.4474 13.4474 14.2529 14.2529 15.5409 15.5409 16.0542 16.0542 18.9139 18.9139 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 ( 3603 PWs) bands (ev): -9.8216 -9.8216 -9.7366 -9.7366 -8.5959 -8.5959 -8.4718 -8.4718 -4.5847 -4.5847 -4.5828 -4.5828 -4.4227 -4.4227 -4.4188 -4.4188 -4.1633 -4.1633 -4.1600 -4.1600 -4.0357 -4.0357 -4.0326 -4.0326 -3.9158 -3.9158 -3.8996 -3.8996 2.5596 2.5596 3.5145 3.5145 4.4057 4.4057 4.6283 4.6283 4.9427 4.9427 5.3206 5.3206 5.3385 5.3385 5.4777 5.4777 5.7688 5.7688 5.8701 5.8701 6.1787 6.1787 6.2539 6.2539 6.3901 6.3901 6.5919 6.5919 6.6346 6.6346 6.8854 6.8854 7.0324 7.0324 7.1877 7.1877 7.4647 7.4647 7.6835 7.6835 7.7465 7.7465 8.3703 8.3703 11.3136 11.3136 12.3725 12.3725 13.9320 13.9320 15.0429 15.0429 16.0270 16.0270 17.4506 17.4506 18.3959 18.3959 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 0.0817 ( 3608 PWs) bands (ev): -9.8018 -9.8018 -9.7594 -9.7594 -8.5634 -8.5634 -8.5014 -8.5014 -4.5842 -4.5842 -4.5833 -4.5833 -4.4218 -4.4218 -4.4198 -4.4198 -4.1624 -4.1624 -4.1608 -4.1608 -4.0350 -4.0350 -4.0334 -4.0334 -3.9119 -3.9119 -3.9038 -3.9038 2.7278 2.7278 3.1645 3.1645 4.5194 4.5194 4.6491 4.6491 5.1215 5.1215 5.3047 5.3047 5.3462 5.3462 5.5548 5.5548 5.7908 5.7908 5.8514 5.8514 6.0001 6.0001 6.0749 6.0749 6.5380 6.5380 6.5786 6.5786 6.7563 6.7563 6.8963 6.8963 7.0422 7.0422 7.1582 7.1582 7.2842 7.2842 7.5549 7.5549 8.0236 8.0236 8.2776 8.2776 11.5530 11.5530 12.0628 12.0628 14.2242 14.2242 14.7357 14.7357 16.3763 16.3763 17.0088 17.0088 18.8665 18.8665 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 ( 3619 PWs) bands (ev): -9.3729 -9.3729 -9.2819 -9.2819 -8.6706 -8.6706 -8.5603 -8.5603 -4.5767 -4.5767 -4.5747 -4.5747 -4.3313 -4.3313 -4.3262 -4.3262 -4.1552 -4.1552 -4.1517 -4.1517 -3.9951 -3.9951 -3.9940 -3.9940 -3.6892 -3.6892 -3.6510 -3.6510 2.4763 2.4763 2.8267 2.8267 3.5358 3.5358 3.8525 3.8525 4.8641 4.8641 5.1113 5.1113 5.1763 5.1763 5.2047 5.2047 5.3979 5.3979 5.4522 5.4522 5.9308 5.9308 6.0976 6.0976 6.3815 6.3815 6.9494 6.9494 7.0181 7.0181 7.1444 7.1444 7.2059 7.2059 7.3947 7.3947 7.4822 7.4822 7.7370 7.7370 8.0786 8.0786 8.3871 8.3871 11.8270 11.8270 12.3541 12.3541 14.8599 14.8599 14.9417 14.9417 16.5809 16.5809 17.6698 17.6698 19.0408 19.0409 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 0.0817 ( 3621 PWs) bands (ev): -9.3526 -9.3526 -9.3074 -9.3074 -8.6403 -8.6403 -8.5855 -8.5855 -4.5762 -4.5762 -4.5752 -4.5752 -4.3300 -4.3300 -4.3274 -4.3274 -4.1544 -4.1544 -4.1526 -4.1526 -3.9948 -3.9948 -3.9943 -3.9943 -3.6799 -3.6799 -3.6608 -3.6608 2.5611 2.5611 2.7373 2.7373 3.5937 3.5937 3.7899 3.7899 4.7288 4.7288 5.0036 5.0036 5.1897 5.1897 5.2080 5.2080 5.4875 5.4875 5.6824 5.6824 5.8259 5.8259 6.4310 6.4310 6.5520 6.5520 6.7181 6.7181 6.8678 6.8678 6.9859 6.9859 7.0556 7.0556 7.1944 7.1944 7.7820 7.7820 7.9906 7.9906 8.0213 8.0213 8.2825 8.2825 11.9653 11.9653 12.2286 12.2286 14.8623 14.8623 14.9006 14.9006 16.8417 16.8417 17.3672 17.3672 19.1377 19.1377 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 ( 3628 PWs) bands (ev): -8.9944 -8.9944 -8.8985 -8.8985 -8.7714 -8.7714 -8.6679 -8.6679 -4.5836 -4.5836 -4.5818 -4.5818 -4.3027 -4.3027 -4.2988 -4.2988 -4.1395 -4.1395 -4.1362 -4.1362 -3.9619 -3.9619 -3.9618 -3.9618 -3.5031 -3.5031 -3.4534 -3.4534 2.2341 2.2341 2.2497 2.2497 3.0212 3.0212 3.3493 3.3493 4.8376 4.8376 4.9495 4.9495 5.0831 5.0831 5.1146 5.1146 5.1909 5.1909 5.3509 5.3509 5.6471 5.6471 5.9289 5.9289 6.1062 6.1062 7.0102 7.0102 7.1158 7.1158 7.2322 7.2322 7.3392 7.3392 7.3929 7.3929 7.7039 7.7039 8.3733 8.3733 8.6286 8.6286 9.1729 9.1729 11.9940 11.9940 12.6044 12.6044 14.8072 14.8072 15.0219 15.0219 15.9099 15.9099 16.8558 16.8558 17.2077 17.2077 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 0.0817 ( 3614 PWs) bands (ev): -8.9770 -8.9770 -8.9324 -8.9324 -8.7356 -8.7356 -8.6872 -8.6872 -4.5831 -4.5831 -4.5821 -4.5821 -4.3017 -4.3017 -4.2997 -4.2997 -4.1386 -4.1386 -4.1369 -4.1369 -3.9619 -3.9619 -3.9617 -3.9617 -3.4908 -3.4908 -3.4660 -3.4660 2.2176 2.2176 2.2337 2.2337 3.1591 3.1591 3.3442 3.3442 4.5930 4.5930 4.6812 4.6812 5.0500 5.0500 5.0578 5.0578 5.2692 5.2692 5.4560 5.4560 5.9765 5.9765 6.2815 6.2815 6.4017 6.4017 6.7231 6.7231 6.8340 6.8340 6.9175 6.9175 7.3277 7.3277 7.3416 7.3416 7.9675 7.9675 8.2627 8.2627 8.8363 8.8363 9.0887 9.0887 12.1480 12.1480 12.4522 12.4522 14.8723 14.8723 14.9852 14.9852 16.0100 16.0100 16.3624 16.3624 17.9134 17.9134 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 ( 3597 PWs) bands (ev): -9.9299 -9.9299 -9.8463 -9.8463 -8.5789 -8.5789 -8.4505 -8.4505 -4.5872 -4.5872 -4.5855 -4.5855 -4.4569 -4.4569 -4.4543 -4.4543 -4.1633 -4.1633 -4.1619 -4.1619 -4.0504 -4.0504 -4.0465 -4.0465 -3.9588 -3.9588 -3.9490 -3.9490 2.5550 2.5550 3.6163 3.6163 4.5465 4.5465 5.0570 5.0570 5.1569 5.1569 5.2250 5.2250 5.2764 5.2764 5.6500 5.6500 5.7371 5.7371 5.8286 5.8286 6.0712 6.0712 6.1155 6.1155 6.3405 6.3405 6.5731 6.5731 6.8123 6.8123 6.9368 6.9368 7.2603 7.2603 7.3083 7.3083 7.4068 7.4068 7.4241 7.4241 8.0984 8.0984 8.1311 8.1311 11.1343 11.1343 12.4094 12.4094 13.5973 13.5973 15.0394 15.0394 15.8315 15.8315 17.1891 17.1891 18.3821 18.3821 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 0.0817 ( 3605 PWs) bands (ev): -9.9103 -9.9103 -9.8686 -9.8686 -8.5455 -8.5455 -8.4814 -8.4814 -4.5872 -4.5872 -4.5855 -4.5855 -4.4563 -4.4563 -4.4550 -4.4550 -4.1630 -4.1630 -4.1623 -4.1623 -4.0501 -4.0501 -4.0470 -4.0470 -3.9565 -3.9565 -3.9515 -3.9515 2.7325 2.7325 3.2048 3.2048 4.9691 4.9691 5.0801 5.0801 5.1319 5.1319 5.2445 5.2445 5.2794 5.2794 5.5254 5.5254 5.7432 5.7432 5.7801 5.7801 6.0591 6.0591 6.1618 6.1618 6.4354 6.4354 6.5065 6.5065 6.8007 6.8007 6.8858 6.8858 7.0095 7.0095 7.1745 7.1745 7.6133 7.6133 7.6604 7.6604 8.0383 8.0383 8.0536 8.0536 11.4050 11.4050 12.0000 12.0000 14.0054 14.0054 14.6446 14.6446 16.2131 16.2131 16.8155 16.8155 18.8020 18.8020 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 ( 3611 PWs) bands (ev): -9.5325 -9.5325 -9.4437 -9.4437 -8.6404 -8.6404 -8.5260 -8.5260 -4.5602 -4.5602 -4.5578 -4.5578 -4.3702 -4.3702 -4.3651 -4.3651 -4.1299 -4.1299 -4.1277 -4.1277 -4.0234 -4.0234 -4.0206 -4.0206 -3.7887 -3.7887 -3.7587 -3.7587 2.5449 2.5449 3.1694 3.1694 4.0621 4.0621 4.2017 4.2017 4.7448 4.7448 4.9298 4.9298 5.0673 5.0673 5.4373 5.4373 5.5434 5.5434 5.6684 5.6684 5.9760 5.9760 6.2376 6.2376 6.4724 6.4724 6.6047 6.6047 6.7390 6.7390 6.9798 6.9798 7.2179 7.2179 7.3619 7.3619 7.3885 7.3885 7.7179 7.7179 7.8067 7.8067 8.1885 8.1885 11.8223 11.8223 12.3217 12.3217 14.7439 14.7439 15.1702 15.1702 16.8189 16.8189 18.2418 18.2418 18.3926 18.3926 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 0.0817 ( 3612 PWs) bands (ev): -9.5122 -9.5122 -9.4680 -9.4680 -8.6097 -8.6097 -8.5527 -8.5527 -4.5599 -4.5599 -4.5581 -4.5581 -4.3690 -4.3690 -4.3663 -4.3663 -4.1294 -4.1294 -4.1282 -4.1282 -4.0232 -4.0232 -4.0208 -4.0208 -3.7814 -3.7814 -3.7664 -3.7664 2.6762 2.6762 2.9822 2.9822 4.0795 4.0795 4.2124 4.2124 4.6455 4.6455 4.8222 4.8222 5.3536 5.3536 5.4430 5.4430 5.6153 5.6153 5.8010 5.8010 5.9412 5.9412 6.1734 6.1734 6.3574 6.3574 6.5793 6.5793 6.6772 6.6772 6.8617 6.8617 7.1436 7.1436 7.4689 7.4689 7.6097 7.6097 7.7299 7.7299 7.8008 7.8008 8.0707 8.0707 11.9506 11.9506 12.1993 12.1993 14.8407 14.8407 15.0493 15.0493 17.0644 17.0644 17.6299 17.6299 19.0239 19.0239 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 ( 3617 PWs) bands (ev): -9.1200 -9.1200 -9.0253 -9.0253 -8.7176 -8.7176 -8.6132 -8.6132 -4.5511 -4.5511 -4.5491 -4.5491 -4.3187 -4.3187 -4.3141 -4.3141 -4.1097 -4.1097 -4.1079 -4.1079 -3.9789 -3.9789 -3.9780 -3.9780 -3.5932 -3.5932 -3.5488 -3.5488 2.3836 2.3836 2.5021 2.5021 3.2940 3.2940 3.6145 3.6145 4.6123 4.6123 4.8898 4.8898 4.9649 4.9649 5.2324 5.2324 5.2534 5.2534 5.3974 5.3974 5.8622 5.8622 5.9599 5.9599 6.2332 6.2332 6.8171 6.8171 6.9195 6.9195 6.9812 6.9812 7.1851 7.1851 7.3585 7.3585 7.5512 7.5512 8.1924 8.1924 8.3182 8.3182 8.8814 8.8814 12.1852 12.1852 12.6904 12.6904 15.0832 15.0832 15.2670 15.2670 17.1385 17.1385 17.2490 17.2490 18.0296 18.0296 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 0.0817 ( 3617 PWs) bands (ev): -9.1003 -9.1003 -9.0541 -9.0541 -8.6864 -8.6864 -8.6353 -8.6353 -4.5509 -4.5509 -4.5493 -4.5493 -4.3176 -4.3176 -4.3152 -4.3152 -4.1093 -4.1093 -4.1084 -4.1084 -3.9787 -3.9787 -3.9782 -3.9782 -3.5823 -3.5823 -3.5600 -3.5600 2.4078 2.4078 2.4689 2.4689 3.3932 3.3932 3.5865 3.5865 4.4908 4.4908 4.6336 4.6336 5.0854 5.0854 5.2025 5.2025 5.3195 5.3195 5.4974 5.4974 5.8653 5.8653 6.1992 6.1992 6.4477 6.4477 6.6313 6.6313 6.7655 6.7655 6.9623 6.9623 7.0654 7.0654 7.2752 7.2752 7.7055 7.7055 8.0550 8.0550 8.5397 8.5397 8.7925 8.7925 12.3159 12.3159 12.5679 12.5679 15.1291 15.1291 15.2223 15.2223 17.1498 17.1498 17.1988 17.1988 18.3133 18.3133 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 ( 3620 PWs) bands (ev): -8.8705 -8.8705 -8.8216 -8.8216 -8.7754 -8.7754 -8.7179 -8.7179 -4.5506 -4.5506 -4.5492 -4.5492 -4.3065 -4.3065 -4.3025 -4.3025 -4.0962 -4.0962 -4.0953 -4.0953 -3.9591 -3.9591 -3.9582 -3.9582 -3.5093 -3.5093 -3.4612 -3.4612 2.2118 2.2118 2.2417 2.2417 3.0474 3.0474 3.3966 3.3966 4.6049 4.6049 4.7927 4.7927 4.9130 4.9130 5.1051 5.1051 5.2322 5.2322 5.3811 5.3811 5.7258 5.7258 5.8764 5.8764 6.0031 6.0031 6.8194 6.8194 7.0201 7.0201 7.1595 7.1595 7.2215 7.2215 7.3192 7.3192 7.5165 7.5165 8.2013 8.2013 8.9390 8.9390 9.2979 9.2979 12.6119 12.6119 12.9532 12.9532 15.2783 15.2783 15.3177 15.3177 15.5843 15.5843 16.7880 16.7880 17.4105 17.4105 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 0.0817 ( 3619 PWs) bands (ev): -8.8623 -8.8623 -8.8404 -8.8404 -8.7544 -8.7544 -8.7283 -8.7283 -4.5506 -4.5506 -4.5492 -4.5492 -4.3055 -4.3055 -4.3035 -4.3035 -4.0960 -4.0960 -4.0955 -4.0955 -3.9590 -3.9590 -3.9582 -3.9582 -3.4975 -3.4975 -3.4733 -3.4733 2.2024 2.2024 2.2183 2.2183 3.1871 3.1871 3.3795 3.3795 4.4867 4.4867 4.6430 4.6430 4.8919 4.8919 5.0174 5.0174 5.2286 5.2286 5.3350 5.3350 5.8765 5.8765 6.2566 6.2566 6.4179 6.4179 6.4635 6.4635 6.8120 6.8120 7.0811 7.0811 7.1952 7.1952 7.2450 7.2450 7.6800 7.6800 8.0533 8.0533 9.0933 9.0933 9.2598 9.2598 12.7021 12.7021 12.8737 12.8737 15.2462 15.2462 15.2527 15.2527 15.8309 15.8309 16.3169 16.3169 18.0721 18.0721 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 ( 3606 PWs) bands (ev): -9.1706 -9.1706 -9.0765 -9.0765 -8.6968 -8.6968 -8.5921 -8.5921 -4.5154 -4.5154 -4.5128 -4.5128 -4.3425 -4.3425 -4.3376 -4.3376 -4.0627 -4.0627 -4.0592 -4.0592 -3.9981 -3.9981 -3.9955 -3.9955 -3.6587 -3.6587 -3.6186 -3.6186 2.4738 2.4738 2.7053 2.7053 3.7999 3.7999 3.8263 3.8263 3.9472 3.9472 4.6325 4.6325 5.0139 5.0139 5.4147 5.4147 5.4599 5.4599 5.5957 5.5957 5.6912 5.6912 6.3092 6.3092 6.3831 6.3831 6.5377 6.5377 6.6071 6.6071 6.7033 6.7033 6.7599 6.7599 7.2258 7.2258 7.8301 7.8301 7.8898 7.8898 8.2504 8.2504 8.7877 8.7877 12.5184 12.5184 12.6161 12.6161 15.4322 15.4322 15.5068 15.5068 18.1031 18.1031 18.5862 18.5862 18.7363 18.7363 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 0.0817 ( 3610 PWs) bands (ev): -9.1506 -9.1506 -9.1043 -9.1043 -8.6664 -8.6664 -8.6148 -8.6148 -4.5151 -4.5151 -4.5132 -4.5132 -4.3415 -4.3415 -4.3385 -4.3385 -4.0623 -4.0623 -4.0597 -4.0597 -3.9981 -3.9981 -3.9956 -3.9956 -3.6489 -3.6489 -3.6286 -3.6286 2.5328 2.5328 2.6489 2.6489 3.8214 3.8214 3.8308 3.8308 4.0070 4.0070 4.3198 4.3198 5.2398 5.2398 5.4499 5.4499 5.5443 5.5443 5.6687 5.6687 5.8701 5.8701 5.9247 5.9247 6.1813 6.1813 6.3665 6.3665 6.6363 6.6363 6.8881 6.8881 7.1795 7.1795 7.2183 7.2183 7.6366 7.6366 7.6911 7.6911 8.4716 8.4716 8.7061 8.7061 12.5511 12.5511 12.5998 12.5998 15.4490 15.4490 15.4864 15.4864 18.1813 18.1813 18.3811 18.3811 18.9614 18.9614 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 ( 3600 PWs) bands (ev): -8.8891 -8.8891 -8.7911 -8.7911 -8.7601 -8.7601 -8.6605 -8.6605 -4.4785 -4.4785 -4.4761 -4.4761 -4.3319 -4.3319 -4.3271 -4.3271 -4.0252 -4.0252 -4.0246 -4.0246 -3.9372 -3.9372 -3.9283 -3.9283 -3.6084 -3.6084 -3.5683 -3.5683 2.3553 2.3553 2.3920 2.3920 3.3257 3.3257 3.7057 3.7057 3.8834 3.8834 4.3121 4.3121 5.0019 5.0019 5.0845 5.0845 5.4562 5.4562 5.5717 5.5717 5.7491 5.7491 5.9676 5.9676 6.1932 6.1932 6.4234 6.4234 6.6486 6.6486 6.6979 6.6979 6.7448 6.7448 7.1703 7.1703 7.7002 7.7002 7.9076 7.9076 8.9187 8.9187 9.2541 9.2541 13.4285 13.4285 13.7250 13.7250 15.6667 15.6667 15.8271 15.8271 16.7093 16.7093 16.8688 16.8688 18.5674 18.5674 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 0.0817 ( 3605 PWs) bands (ev): -8.8743 -8.8743 -8.8341 -8.8341 -8.7167 -8.7167 -8.6757 -8.6757 -4.4781 -4.4781 -4.4767 -4.4767 -4.3311 -4.3311 -4.3278 -4.3278 -4.0251 -4.0251 -4.0247 -4.0247 -3.9357 -3.9357 -3.9302 -3.9302 -3.5989 -3.5989 -3.5777 -3.5777 2.3589 2.3589 2.3786 2.3786 3.3971 3.3971 3.5702 3.5702 4.0528 4.0528 4.3053 4.3053 4.8768 4.8768 5.0744 5.0744 5.3873 5.3873 5.5198 5.5198 5.6974 5.6974 5.9368 5.9368 6.2749 6.2749 6.5407 6.5407 6.7256 6.7256 6.7731 6.7731 7.0141 7.0141 7.1993 7.1993 7.4055 7.4055 7.6864 7.6864 9.0641 9.0641 9.2189 9.2189 13.5063 13.5063 13.6547 13.6547 15.7084 15.7084 15.7890 15.7890 16.7420 16.7420 16.8220 16.8220 18.6494 18.6495 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 ( 3618 PWs) bands (ev): -8.7869 -8.7869 -8.7863 -8.7863 -8.6882 -8.6882 -8.6879 -8.6879 -4.4216 -4.4216 -4.4200 -4.4200 -4.3568 -4.3568 -4.3505 -4.3505 -4.0101 -4.0101 -4.0100 -4.0100 -3.8178 -3.8178 -3.7939 -3.7939 -3.7106 -3.7106 -3.6820 -3.6820 2.3354 2.3354 2.4667 2.4667 3.4490 3.4490 3.4616 3.4616 4.0053 4.0053 4.0102 4.0102 4.5671 4.5671 5.1706 5.1706 5.6285 5.6285 5.7004 5.7004 5.9133 5.9133 5.9462 5.9462 6.0948 6.0948 6.2006 6.2006 6.4492 6.4492 6.4923 6.4923 6.5466 6.5466 7.1764 7.1764 7.7204 7.7204 7.8024 7.8024 9.1698 9.1698 9.1700 9.1700 15.1116 15.1116 15.4295 15.4295 15.5243 15.5243 15.6078 15.6078 16.0795 16.0795 16.1545 16.1545 17.4851 17.4851 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 0.0817 ( 3594 PWs) bands (ev): -8.7869 -8.7869 -8.7863 -8.7863 -8.6882 -8.6882 -8.6878 -8.6878 -4.4219 -4.4219 -4.4195 -4.4195 -4.3567 -4.3567 -4.3504 -4.3504 -4.0102 -4.0102 -4.0098 -4.0098 -3.8181 -3.8181 -3.7933 -3.7933 -3.7106 -3.7106 -3.6818 -3.6818 2.3653 2.3653 2.4308 2.4308 3.3953 3.3953 3.4027 3.4027 4.1659 4.1659 4.1795 4.1795 4.6911 4.6911 4.9863 4.9863 5.2293 5.2293 5.3028 5.3028 5.9201 5.9201 5.9892 5.9892 6.2772 6.2772 6.3801 6.3801 6.6588 6.6588 6.7908 6.7908 6.8573 6.8573 7.0501 7.0501 7.4518 7.4518 7.5056 7.5056 9.2187 9.2187 9.2246 9.2246 15.1912 15.1912 15.4378 15.4378 15.4381 15.4381 15.6180 15.6180 16.1042 16.1042 16.1416 16.1416 17.4776 17.4776 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 0.1283-0.0817 ( 3619 PWs) bands (ev): -10.1461 -10.1461 -10.1056 -10.1056 -8.5069 -8.5069 -8.4374 -8.4374 -4.6217 -4.6217 -4.6210 -4.6210 -4.5241 -4.5241 -4.5224 -4.5224 -4.2114 -4.2114 -4.2108 -4.2108 -4.0513 -4.0513 -4.0493 -4.0493 -4.0239 -4.0239 -4.0232 -4.0232 2.7054 2.7054 3.2195 3.2195 4.9249 4.9249 4.9963 4.9963 5.2864 5.2864 5.6150 5.6150 5.7130 5.7130 5.8174 5.8174 5.8915 5.8915 6.1252 6.1252 6.1396 6.1396 6.2354 6.2354 6.3197 6.3197 6.3257 6.3257 6.9282 6.9282 7.0995 7.0995 7.1770 7.1770 7.3913 7.3913 7.7324 7.7324 7.9257 7.9257 8.0450 8.0450 8.2226 8.2226 10.8572 10.8572 11.6366 11.6366 13.4474 13.4474 14.2529 14.2529 15.5409 15.5409 16.0542 16.0542 18.9139 18.9139 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 0.2566-0.0817 ( 3608 PWs) bands (ev): -9.8018 -9.8018 -9.7594 -9.7594 -8.5634 -8.5634 -8.5014 -8.5014 -4.5842 -4.5842 -4.5833 -4.5833 -4.4218 -4.4218 -4.4198 -4.4198 -4.1624 -4.1624 -4.1608 -4.1608 -4.0350 -4.0350 -4.0334 -4.0334 -3.9119 -3.9119 -3.9038 -3.9038 2.7278 2.7278 3.1646 3.1646 4.5194 4.5194 4.6491 4.6491 5.1215 5.1215 5.3047 5.3047 5.3462 5.3462 5.5548 5.5548 5.7908 5.7908 5.8514 5.8514 6.0001 6.0001 6.0749 6.0749 6.5380 6.5380 6.5786 6.5786 6.7563 6.7563 6.8963 6.8963 7.0422 7.0422 7.1582 7.1582 7.2842 7.2842 7.5549 7.5549 8.0236 8.0236 8.2776 8.2776 11.5530 11.5530 12.0628 12.0628 14.2242 14.2242 14.7357 14.7357 16.3763 16.3763 17.0088 17.0088 18.8665 18.8665 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 0.3849-0.0817 ( 3621 PWs) bands (ev): -9.3526 -9.3526 -9.3074 -9.3074 -8.6403 -8.6403 -8.5855 -8.5855 -4.5762 -4.5762 -4.5752 -4.5752 -4.3300 -4.3300 -4.3274 -4.3274 -4.1544 -4.1544 -4.1526 -4.1526 -3.9948 -3.9948 -3.9943 -3.9943 -3.6799 -3.6799 -3.6608 -3.6608 2.5611 2.5611 2.7373 2.7373 3.5937 3.5937 3.7900 3.7900 4.7288 4.7288 5.0036 5.0036 5.1897 5.1897 5.2080 5.2080 5.4875 5.4875 5.6824 5.6824 5.8259 5.8259 6.4310 6.4310 6.5520 6.5520 6.7181 6.7181 6.8678 6.8678 6.9859 6.9859 7.0556 7.0556 7.1944 7.1944 7.7820 7.7820 7.9906 7.9906 8.0213 8.0213 8.2825 8.2825 11.9653 11.9653 12.2286 12.2286 14.8623 14.8623 14.9006 14.9006 16.8417 16.8417 17.3672 17.3672 19.1379 19.1379 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 0.5132-0.0817 ( 3614 PWs) bands (ev): -8.9770 -8.9770 -8.9324 -8.9324 -8.7356 -8.7356 -8.6872 -8.6872 -4.5831 -4.5831 -4.5821 -4.5821 -4.3017 -4.3017 -4.2997 -4.2997 -4.1386 -4.1386 -4.1369 -4.1369 -3.9619 -3.9619 -3.9617 -3.9617 -3.4908 -3.4908 -3.4660 -3.4660 2.2176 2.2176 2.2337 2.2337 3.1591 3.1591 3.3442 3.3442 4.5930 4.5930 4.6812 4.6812 5.0500 5.0500 5.0578 5.0578 5.2692 5.2692 5.4560 5.4560 5.9765 5.9765 6.2815 6.2815 6.4017 6.4017 6.7231 6.7231 6.8340 6.8340 6.9175 6.9175 7.3277 7.3277 7.3416 7.3416 7.9675 7.9675 8.2627 8.2627 8.8363 8.8363 9.0887 9.0887 12.1480 12.1480 12.4522 12.4522 14.8723 14.8723 14.9852 14.9852 16.0100 16.0100 16.3624 16.3624 17.9134 17.9134 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 0.3208-0.0817 ( 3612 PWs) bands (ev): -9.5122 -9.5122 -9.4680 -9.4680 -8.6097 -8.6097 -8.5527 -8.5527 -4.5599 -4.5599 -4.5581 -4.5581 -4.3690 -4.3690 -4.3663 -4.3663 -4.1294 -4.1294 -4.1282 -4.1282 -4.0232 -4.0232 -4.0208 -4.0208 -3.7814 -3.7814 -3.7664 -3.7664 2.6762 2.6762 2.9822 2.9822 4.0795 4.0795 4.2124 4.2124 4.6455 4.6455 4.8222 4.8222 5.3536 5.3536 5.4430 5.4430 5.6153 5.6153 5.8010 5.8010 5.9412 5.9412 6.1734 6.1734 6.3574 6.3574 6.5793 6.5793 6.6772 6.6772 6.8617 6.8617 7.1436 7.1436 7.4689 7.4689 7.6097 7.6097 7.7299 7.7299 7.8008 7.8008 8.0707 8.0707 11.9506 11.9506 12.1993 12.1993 14.8407 14.8407 15.0493 15.0493 17.0644 17.0644 17.6299 17.6299 19.0239 19.0240 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 0.4491-0.0817 ( 3617 PWs) bands (ev): -9.1003 -9.1003 -9.0541 -9.0541 -8.6864 -8.6864 -8.6353 -8.6353 -4.5509 -4.5509 -4.5493 -4.5493 -4.3176 -4.3176 -4.3152 -4.3152 -4.1093 -4.1093 -4.1084 -4.1084 -3.9787 -3.9787 -3.9782 -3.9782 -3.5823 -3.5823 -3.5600 -3.5600 2.4078 2.4078 2.4690 2.4690 3.3932 3.3932 3.5865 3.5865 4.4908 4.4908 4.6336 4.6336 5.0854 5.0854 5.2025 5.2025 5.3195 5.3195 5.4974 5.4974 5.8653 5.8653 6.1992 6.1992 6.4477 6.4477 6.6313 6.6313 6.7655 6.7655 6.9623 6.9623 7.0654 7.0654 7.2752 7.2752 7.7055 7.7055 8.0550 8.0550 8.5397 8.5397 8.7925 8.7925 12.3159 12.3159 12.5679 12.5679 15.1291 15.1291 15.2223 15.2223 17.1498 17.1498 17.1988 17.1988 18.3133 18.3133 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 0.5132-0.0817 ( 3605 PWs) bands (ev): -8.8743 -8.8743 -8.8341 -8.8341 -8.7167 -8.7167 -8.6757 -8.6757 -4.4781 -4.4781 -4.4767 -4.4767 -4.3311 -4.3311 -4.3278 -4.3278 -4.0251 -4.0251 -4.0247 -4.0247 -3.9357 -3.9357 -3.9302 -3.9302 -3.5989 -3.5989 -3.5777 -3.5777 2.3589 2.3589 2.3786 2.3786 3.3971 3.3971 3.5702 3.5702 4.0528 4.0528 4.3053 4.3053 4.8768 4.8768 5.0744 5.0744 5.3873 5.3873 5.5198 5.5198 5.6974 5.6974 5.9368 5.9368 6.2749 6.2749 6.5407 6.5407 6.7256 6.7256 6.7731 6.7731 7.0141 7.0141 7.1993 7.1993 7.4055 7.4055 7.6864 7.6864 9.0641 9.0641 9.2189 9.2189 13.5063 13.5063 13.6547 13.6547 15.7084 15.7084 15.7890 15.7890 16.7420 16.7420 16.8220 16.8220 18.6494 18.6495 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 9.7210 ev ! total energy = -640.38783009 Ry Harris-Foulkes estimate = -640.38783009 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.23089471 Ry hartree contribution = 209.23317845 Ry xc contribution = -161.92683712 Ry ewald contribution = -413.46327671 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file GaAgO2.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 67.38s CPU 68.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.62s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.09s CPU 58.96s WALL ( 12 calls) sum_band : 8.20s CPU 8.35s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 1.04s CPU 1.06s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 775 calls) cegterg : 56.03s CPU 56.73s WALL ( 372 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.90s WALL ( 372 calls) addusdens : 0.63s CPU 0.64s WALL ( 12 calls) Called by *egterg: h_psi : 27.81s CPU 28.43s WALL ( 1584 calls) s_psi : 5.12s CPU 5.12s WALL ( 1584 calls) g_psi : 0.05s CPU 0.07s WALL ( 1181 calls) cdiaghg : 17.91s CPU 18.07s WALL ( 1553 calls) cegterg:over : 2.24s CPU 2.24s WALL ( 1181 calls) cegterg:upda : 1.65s CPU 1.68s WALL ( 1181 calls) cegterg:last : 0.60s CPU 0.63s WALL ( 372 calls) cdiaghg:chol : 1.12s CPU 1.06s WALL ( 1553 calls) cdiaghg:inve : 0.62s CPU 0.72s WALL ( 1553 calls) cdiaghg:para : 1.34s CPU 1.34s WALL ( 3106 calls) Called by h_psi: h_psi:vloc : 21.49s CPU 22.05s WALL ( 1584 calls) h_psi:vnl : 6.23s CPU 6.29s WALL ( 1584 calls) add_vuspsi : 3.28s CPU 3.38s WALL ( 1584 calls) General routines calbec : 3.96s CPU 3.95s WALL ( 1956 calls) fft : 0.12s CPU 0.10s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 23.99s CPU 24.51s WALL ( 401944 calls) interpolate : 0.05s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 10.15s CPU 10.39s WALL ( 402431 calls) PWSCF : 1m13.34s CPU 1m15.83s WALL This run was terminated on: 18:20:55 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=