Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:27:51 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 Zn.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 76 44 12 2665 1173 177 Max 79 45 13 2668 1193 180 Sum 2773 1615 451 95993 42615 6423 bravais-lattice index = 14 lattice parameter (alat) = 11.1373 a.u. unit-cell volume = 976.8369 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 11.137277 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 95993 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42615 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 312, 148) NL pseudopotentials 0.75 Mb ( 156, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2668) G-vector shells 0.00 Mb ( 604) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.82 Mb ( 312, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.98231, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 61.9 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 14.6 secs total energy = -1239.03271837 Ry Harris-Foulkes estimate = -1241.22755802 Ry estimated scf accuracy < 2.97035869 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 3.9 total cpu time spent up to now is 28.0 secs total energy = -1239.93472310 Ry Harris-Foulkes estimate = -1241.56764994 Ry estimated scf accuracy < 3.43751837 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 2.9 total cpu time spent up to now is 36.4 secs total energy = -1240.20652607 Ry Harris-Foulkes estimate = -1240.32758999 Ry estimated scf accuracy < 0.27715846 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 4.1 total cpu time spent up to now is 51.4 secs total energy = -1240.60746539 Ry Harris-Foulkes estimate = -1240.67997809 Ry estimated scf accuracy < 0.26647566 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.5 secs total energy = -1240.58308523 Ry Harris-Foulkes estimate = -1240.61514782 Ry estimated scf accuracy < 0.10455377 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 67.5 secs total energy = -1240.60295523 Ry Harris-Foulkes estimate = -1240.60451622 Ry estimated scf accuracy < 0.00331595 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 4.6 total cpu time spent up to now is 81.4 secs total energy = -1240.60390911 Ry Harris-Foulkes estimate = -1240.60392709 Ry estimated scf accuracy < 0.00003698 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 4.0 total cpu time spent up to now is 95.8 secs total energy = -1240.60389836 Ry Harris-Foulkes estimate = -1240.60399216 Ry estimated scf accuracy < 0.00025337 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.5 secs total energy = -1240.60392197 Ry Harris-Foulkes estimate = -1240.60392558 Ry estimated scf accuracy < 0.00001493 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 114.6 secs total energy = -1240.60392004 Ry Harris-Foulkes estimate = -1240.60392239 Ry estimated scf accuracy < 0.00000675 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -1240.60392149 Ry Harris-Foulkes estimate = -1240.60392152 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.6 total cpu time spent up to now is 133.4 secs total energy = -1240.60392147 Ry Harris-Foulkes estimate = -1240.60392150 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 144.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -10.4495 -10.4495 -8.9586 -8.9586 -8.7889 -8.7889 -8.7871 -8.7871 -8.7871 -8.7871 -8.5317 -8.5317 -8.5307 -8.5307 -8.5307 -8.5307 -4.4294 -4.4294 -4.4257 -4.4257 -4.4257 -4.4257 -4.3122 -4.3122 -4.3122 -4.3122 -4.0577 -4.0577 -4.0577 -4.0577 -4.0518 -4.0518 -3.9874 -3.9874 -3.9401 -3.9401 -3.9401 -3.9401 -3.8532 -3.8532 -3.8265 -3.8265 -3.8265 -3.8265 -3.6907 -3.6907 -3.6907 -3.6907 -3.6903 -3.6903 -3.1975 -3.1975 -3.1338 -3.1338 -3.1338 -3.1338 2.1980 2.1980 2.2131 2.2131 2.2132 2.2132 2.2143 2.2143 2.5462 2.5462 2.8749 2.8749 2.8749 2.8749 3.9148 3.9148 3.9148 3.9148 4.0091 4.0091 4.0091 4.0091 4.0732 4.0732 4.2340 4.2340 4.5065 4.5065 4.5065 4.5065 5.1452 5.1452 5.1452 5.1452 5.9855 5.9855 5.9855 5.9855 6.0157 6.0157 6.2764 6.2764 6.3130 6.3130 6.3130 6.3130 8.0030 8.0030 8.0031 8.0031 8.0275 8.0275 8.0389 8.0389 8.0389 8.0389 8.0741 8.0741 8.0741 8.0741 8.0783 8.0783 8.1390 8.1390 8.1480 8.1480 8.1480 8.1480 10.9407 10.9407 14.4628 14.4628 14.4889 14.4889 14.4889 14.4889 14.8467 14.8467 15.9073 15.9073 15.9454 15.9454 15.9454 15.9454 16.7864 16.7864 18.8258 18.8258 18.8634 18.8634 18.8634 18.8634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2449 ( 5297 PWs) bands (ev): -10.3436 -10.3436 -9.0741 -9.0741 -8.7835 -8.7835 -8.7829 -8.7829 -8.7814 -8.7814 -8.5870 -8.5870 -8.5429 -8.5429 -8.5425 -8.5425 -4.4137 -4.4137 -4.4117 -4.4117 -4.3787 -4.3787 -4.3094 -4.3094 -4.2828 -4.2828 -4.0645 -4.0645 -4.0553 -4.0553 -4.0532 -4.0532 -3.9643 -3.9643 -3.9461 -3.9461 -3.9204 -3.9204 -3.8500 -3.8500 -3.8223 -3.8223 -3.8055 -3.8055 -3.7137 -3.7137 -3.6960 -3.6960 -3.6950 -3.6950 -3.2722 -3.2722 -3.2272 -3.2272 -3.1532 -3.1532 2.2819 2.2819 2.2851 2.2851 2.3160 2.3160 2.3987 2.3987 2.6280 2.6280 3.0814 3.0814 3.0926 3.0926 3.9327 3.9327 3.9853 3.9853 4.0230 4.0230 4.0261 4.0261 4.2028 4.2028 4.3136 4.3136 4.4681 4.4681 4.4833 4.4833 5.1207 5.1207 5.1362 5.1362 5.6841 5.6841 5.8893 5.8893 5.9184 5.9184 6.2441 6.2441 6.2741 6.2741 6.3771 6.3771 7.3522 7.3522 7.6732 7.6732 7.6898 7.6898 7.6974 7.6974 7.8434 7.8434 7.8514 7.8514 7.9352 7.9352 8.0691 8.0691 8.0703 8.0703 8.2148 8.2148 8.2197 8.2197 11.7600 11.7600 14.7215 14.7215 14.8655 14.8655 14.8812 14.8812 15.1664 15.1664 15.7658 15.7658 16.4053 16.4053 16.4266 16.4266 17.1630 17.1630 18.6425 18.6425 18.6756 18.6756 18.9061 18.9061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4899 ( 5312 PWs) bands (ev): -10.0941 -10.0941 -9.3661 -9.3661 -8.7731 -8.7731 -8.7709 -8.7709 -8.7626 -8.7626 -8.6609 -8.6609 -8.5628 -8.5628 -8.5626 -8.5626 -4.4008 -4.4008 -4.3857 -4.3857 -4.3053 -4.3053 -4.2588 -4.2588 -4.2059 -4.2059 -4.1321 -4.1321 -4.0904 -4.0904 -4.0499 -4.0499 -3.9667 -3.9667 -3.9057 -3.9057 -3.8738 -3.8738 -3.8302 -3.8302 -3.7785 -3.7785 -3.7773 -3.7773 -3.7201 -3.7201 -3.6970 -3.6970 -3.6923 -3.6923 -3.4520 -3.4520 -3.4208 -3.4208 -3.1661 -3.1661 2.4015 2.4015 2.4129 2.4129 2.4854 2.4854 2.5898 2.5898 3.1217 3.1217 3.4589 3.4589 3.5312 3.5312 3.9310 3.9310 4.0277 4.0277 4.0970 4.0970 4.1098 4.1098 4.2689 4.2689 4.4035 4.4035 4.4222 4.4222 4.6215 4.6215 4.7608 4.7608 4.7959 4.7959 5.6910 5.6910 5.8297 5.8297 5.8739 5.8739 6.1239 6.1239 6.3005 6.3005 6.3256 6.3256 6.5235 6.5235 6.8193 6.8193 7.2199 7.2199 7.2379 7.2379 7.5348 7.5348 7.5376 7.5376 7.7486 7.7486 8.0562 8.0562 8.0595 8.0595 8.2597 8.2597 8.2603 8.2603 13.1553 13.1553 14.3989 14.3989 15.4148 15.4148 15.7430 15.7430 15.7530 15.7530 16.0852 16.0852 16.9392 16.9392 16.9548 16.9548 17.9646 17.9646 18.6658 18.6658 18.7128 18.7128 19.1554 19.1554 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5297 PWs) bands (ev): -10.3436 -10.3436 -9.0741 -9.0741 -8.7834 -8.7834 -8.7830 -8.7830 -8.7814 -8.7814 -8.5869 -8.5869 -8.5429 -8.5429 -8.5425 -8.5425 -4.4137 -4.4137 -4.4117 -4.4117 -4.3787 -4.3787 -4.3094 -4.3094 -4.2828 -4.2828 -4.0645 -4.0645 -4.0553 -4.0553 -4.0532 -4.0532 -3.9643 -3.9643 -3.9461 -3.9461 -3.9204 -3.9204 -3.8500 -3.8500 -3.8223 -3.8223 -3.8055 -3.8055 -3.7137 -3.7137 -3.6960 -3.6960 -3.6950 -3.6950 -3.2722 -3.2722 -3.2272 -3.2272 -3.1532 -3.1532 2.2819 2.2819 2.2851 2.2851 2.3160 2.3160 2.3987 2.3987 2.6280 2.6280 3.0814 3.0814 3.0926 3.0926 3.9327 3.9327 3.9853 3.9853 4.0230 4.0230 4.0261 4.0261 4.2028 4.2028 4.3136 4.3136 4.4681 4.4681 4.4833 4.4833 5.1207 5.1207 5.1362 5.1362 5.6841 5.6841 5.8893 5.8893 5.9184 5.9184 6.2441 6.2441 6.2741 6.2741 6.3771 6.3771 7.3523 7.3523 7.6732 7.6732 7.6898 7.6898 7.6974 7.6974 7.8434 7.8434 7.8514 7.8514 7.9352 7.9352 8.0690 8.0690 8.0703 8.0703 8.2148 8.2148 8.2197 8.2197 11.7600 11.7600 14.7215 14.7215 14.8655 14.8655 14.8812 14.8812 15.1664 15.1664 15.7658 15.7658 16.4053 16.4053 16.4266 16.4266 17.1630 17.1630 18.6425 18.6425 18.6756 18.6756 18.9061 18.9061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5321 PWs) bands (ev): -10.3071 -10.3071 -9.0982 -9.0982 -8.7954 -8.7954 -8.7775 -8.7775 -8.7774 -8.7774 -8.5968 -8.5968 -8.5552 -8.5552 -8.5548 -8.5548 -4.4044 -4.4044 -4.4030 -4.4030 -4.3729 -4.3729 -4.2949 -4.2949 -4.2885 -4.2885 -4.0602 -4.0602 -4.0579 -4.0579 -4.0558 -4.0558 -3.9665 -3.9665 -3.9446 -3.9446 -3.9103 -3.9103 -3.8472 -3.8472 -3.8208 -3.8208 -3.8023 -3.8023 -3.7159 -3.7159 -3.7064 -3.7064 -3.6924 -3.6924 -3.3019 -3.3019 -3.2199 -3.2199 -3.1857 -3.1857 2.3470 2.3470 2.3498 2.3498 2.3629 2.3629 2.3739 2.3739 2.6515 2.6515 3.0890 3.0890 3.2551 3.2551 3.9145 3.9145 3.9764 3.9764 3.9880 3.9880 4.1142 4.1142 4.2348 4.2348 4.3441 4.3441 4.4380 4.4380 4.4874 4.4874 5.1324 5.1324 5.2002 5.2002 5.7013 5.7013 5.8475 5.8475 5.8475 5.8475 5.9858 5.9858 6.3804 6.3804 6.4141 6.4141 7.2701 7.2701 7.4852 7.4852 7.5772 7.5772 7.5937 7.5937 7.5954 7.5954 8.0195 8.0195 8.0265 8.0265 8.0551 8.0551 8.0579 8.0579 8.0794 8.0794 8.0926 8.0926 12.0173 12.0173 14.7090 14.7090 15.0645 15.0645 15.0806 15.0806 15.3901 15.3901 15.9682 15.9682 16.3078 16.3078 16.3279 16.3279 17.4223 17.4223 18.6881 18.6881 18.7736 18.7736 18.7809 18.7809 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5319 PWs) bands (ev): -10.0920 -10.0920 -9.3179 -9.3179 -8.8409 -8.8409 -8.7704 -8.7704 -8.7688 -8.7688 -8.6233 -8.6233 -8.5763 -8.5763 -8.5732 -8.5732 -4.3853 -4.3853 -4.3785 -4.3785 -4.3087 -4.3087 -4.2793 -4.2793 -4.2236 -4.2236 -4.1116 -4.1116 -4.0780 -4.0780 -4.0543 -4.0543 -3.9604 -3.9604 -3.9229 -3.9229 -3.8640 -3.8640 -3.8341 -3.8341 -3.8003 -3.8003 -3.7627 -3.7627 -3.7401 -3.7401 -3.7115 -3.7115 -3.6855 -3.6855 -3.4591 -3.4591 -3.3304 -3.3304 -3.2254 -3.2254 2.4587 2.4587 2.4747 2.4747 2.5205 2.5205 2.5633 2.5633 2.9680 2.9680 3.4374 3.4374 3.6743 3.6743 3.9212 3.9212 3.9955 3.9955 4.0468 4.0468 4.2278 4.2278 4.3441 4.3441 4.3735 4.3735 4.4501 4.4501 4.5021 4.5021 4.9652 4.9652 5.1466 5.1466 5.3658 5.3658 5.5400 5.5400 5.9363 5.9363 6.0374 6.0374 6.2726 6.2726 6.4416 6.4416 6.6290 6.6290 6.8362 6.8362 7.0715 7.0715 7.2392 7.2392 7.4721 7.4721 7.6628 7.6628 7.8425 7.8425 7.8473 7.8473 8.0287 8.0287 8.0658 8.0658 8.2144 8.2144 13.1475 13.1475 14.9996 14.9996 15.2695 15.2695 15.7383 15.7383 15.8147 15.8147 16.0375 16.0375 16.7695 16.7695 17.3954 17.3954 17.7353 17.7353 18.5024 18.5024 18.8623 18.8623 19.1534 19.1534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5324 PWs) bands (ev): -9.9517 -9.9517 -9.4630 -9.4630 -8.8956 -8.8956 -8.7693 -8.7693 -8.7526 -8.7526 -8.6138 -8.6138 -8.5825 -8.5825 -8.5716 -8.5716 -4.3822 -4.3822 -4.3663 -4.3663 -4.3003 -4.3003 -4.2255 -4.2255 -4.1860 -4.1860 -4.1576 -4.1576 -4.1055 -4.1055 -4.0529 -4.0529 -3.9620 -3.9620 -3.8945 -3.8945 -3.8561 -3.8561 -3.8195 -3.8195 -3.7979 -3.7979 -3.7719 -3.7719 -3.7397 -3.7397 -3.7024 -3.7024 -3.6316 -3.6316 -3.5115 -3.5115 -3.4435 -3.4435 -3.2335 -3.2335 2.4829 2.4829 2.5311 2.5311 2.5895 2.5895 2.6183 2.6183 3.3043 3.3043 3.6270 3.6270 3.6858 3.6858 3.7899 3.7899 4.0238 4.0238 4.1568 4.1568 4.2282 4.2282 4.3232 4.3232 4.4487 4.4487 4.5989 4.5989 4.6302 4.6302 4.7446 4.7446 4.9159 4.9159 5.3422 5.3422 5.6160 5.6160 5.8054 5.8054 5.8502 5.8502 5.9887 5.9887 6.2272 6.2272 6.8377 6.8377 6.9185 6.9185 7.1561 7.1561 7.2649 7.2649 7.3377 7.3377 7.3656 7.3656 7.6378 7.6378 7.6503 7.6503 7.9826 7.9826 8.0002 8.0002 8.3111 8.3111 13.9974 13.9974 14.4019 14.4019 15.4450 15.4450 15.8530 15.8530 16.0718 16.0718 16.2987 16.2987 17.0954 17.0954 17.2703 17.2703 18.3786 18.3786 18.7033 18.7033 18.9206 18.9206 19.4960 19.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5318 PWs) bands (ev): -10.1823 -10.1823 -9.2295 -9.2295 -8.8413 -8.8413 -8.7777 -8.7777 -8.7650 -8.7650 -8.6010 -8.6010 -8.5752 -8.5752 -8.5525 -8.5525 -4.3964 -4.3964 -4.3852 -4.3852 -4.3296 -4.3296 -4.2975 -4.2975 -4.2381 -4.2381 -4.0981 -4.0981 -4.0642 -4.0642 -4.0509 -4.0509 -3.9576 -3.9576 -3.9295 -3.9295 -3.8851 -3.8851 -3.8424 -3.8424 -3.8147 -3.8147 -3.7660 -3.7660 -3.7382 -3.7382 -3.7130 -3.7130 -3.6805 -3.6805 -3.4161 -3.4161 -3.2720 -3.2720 -3.2162 -3.2162 2.3628 2.3628 2.4462 2.4462 2.4788 2.4788 2.5046 2.5046 2.8301 2.8301 3.3629 3.3629 3.4144 3.4144 3.9354 3.9354 3.9605 3.9605 4.1053 4.1053 4.1818 4.1818 4.3141 4.3141 4.3866 4.3866 4.4515 4.4515 4.4838 4.4838 5.0483 5.0483 5.0931 5.0931 5.1261 5.1261 5.9779 5.9779 6.0039 6.0039 6.0494 6.0494 6.1999 6.1999 6.4905 6.4905 6.6595 6.6595 7.1521 7.1521 7.2220 7.2220 7.6813 7.6813 7.6948 7.6948 7.7147 7.7147 7.8178 7.8178 7.8735 7.8735 7.8890 7.8890 8.0099 8.0099 8.3120 8.3120 12.6947 12.6947 15.0200 15.0200 15.3632 15.3632 15.4568 15.4568 15.4798 15.4798 15.5280 15.5280 16.9706 16.9706 17.3555 17.3555 17.3611 17.3611 18.1991 18.1991 18.7975 18.7975 19.1036 19.1036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5312 PWs) bands (ev): -10.0941 -10.0941 -9.3661 -9.3661 -8.7731 -8.7731 -8.7709 -8.7709 -8.7625 -8.7625 -8.6608 -8.6608 -8.5629 -8.5629 -8.5626 -8.5626 -4.4008 -4.4008 -4.3857 -4.3857 -4.3054 -4.3054 -4.2588 -4.2588 -4.2059 -4.2059 -4.1321 -4.1321 -4.0904 -4.0904 -4.0499 -4.0499 -3.9668 -3.9668 -3.9057 -3.9057 -3.8738 -3.8738 -3.8302 -3.8302 -3.7785 -3.7785 -3.7773 -3.7773 -3.7201 -3.7201 -3.6970 -3.6970 -3.6923 -3.6923 -3.4520 -3.4520 -3.4208 -3.4208 -3.1661 -3.1661 2.4015 2.4015 2.4130 2.4130 2.4854 2.4854 2.5898 2.5898 3.1217 3.1217 3.4589 3.4589 3.5312 3.5312 3.9310 3.9310 4.0277 4.0277 4.0970 4.0970 4.1098 4.1098 4.2689 4.2689 4.4035 4.4035 4.4222 4.4222 4.6215 4.6215 4.7608 4.7608 4.7959 4.7959 5.6910 5.6910 5.8297 5.8297 5.8739 5.8739 6.1239 6.1239 6.3005 6.3005 6.3256 6.3256 6.5235 6.5235 6.8194 6.8194 7.2199 7.2199 7.2379 7.2379 7.5348 7.5348 7.5376 7.5376 7.7486 7.7486 8.0562 8.0562 8.0595 8.0595 8.2597 8.2597 8.2603 8.2603 13.1553 13.1553 14.3989 14.3989 15.4148 15.4148 15.7430 15.7430 15.7530 15.7530 16.0852 16.0852 16.9392 16.9392 16.9548 16.9548 17.9646 17.9646 18.6658 18.6658 18.7128 18.7128 19.1554 19.1554 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5319 PWs) bands (ev): -10.0920 -10.0920 -9.3179 -9.3179 -8.8409 -8.8409 -8.7703 -8.7703 -8.7688 -8.7688 -8.6233 -8.6233 -8.5763 -8.5763 -8.5732 -8.5732 -4.3853 -4.3853 -4.3785 -4.3785 -4.3087 -4.3087 -4.2793 -4.2793 -4.2236 -4.2236 -4.1116 -4.1116 -4.0780 -4.0780 -4.0543 -4.0543 -3.9604 -3.9604 -3.9229 -3.9229 -3.8640 -3.8640 -3.8341 -3.8341 -3.8003 -3.8003 -3.7627 -3.7627 -3.7401 -3.7401 -3.7115 -3.7115 -3.6855 -3.6855 -3.4591 -3.4591 -3.3304 -3.3304 -3.2254 -3.2254 2.4587 2.4587 2.4747 2.4747 2.5205 2.5205 2.5633 2.5633 2.9680 2.9680 3.4374 3.4374 3.6743 3.6743 3.9212 3.9212 3.9955 3.9955 4.0468 4.0468 4.2278 4.2278 4.3441 4.3441 4.3735 4.3735 4.4501 4.4501 4.5021 4.5021 4.9652 4.9652 5.1466 5.1466 5.3658 5.3658 5.5400 5.5400 5.9364 5.9364 6.0374 6.0374 6.2726 6.2726 6.4416 6.4416 6.6290 6.6290 6.8362 6.8362 7.0715 7.0715 7.2392 7.2392 7.4721 7.4721 7.6628 7.6628 7.8425 7.8425 7.8473 7.8473 8.0287 8.0287 8.0658 8.0658 8.2144 8.2144 13.1475 13.1475 14.9996 14.9996 15.2695 15.2695 15.7383 15.7383 15.8147 15.8147 16.0376 16.0376 16.7695 16.7695 17.3954 17.3954 17.7353 17.7353 18.5024 18.5024 18.8623 18.8623 19.1534 19.1534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5325 PWs) bands (ev): -9.9309 -9.9309 -9.4660 -9.4660 -8.7921 -8.7921 -8.7642 -8.7642 -8.7634 -8.7634 -8.7202 -8.7202 -8.5899 -8.5899 -8.5889 -8.5889 -4.3671 -4.3671 -4.3666 -4.3666 -4.2748 -4.2748 -4.2548 -4.2548 -4.2174 -4.2174 -4.1180 -4.1180 -4.0874 -4.0874 -4.0868 -4.0868 -3.9512 -3.9512 -3.9426 -3.9426 -3.8134 -3.8134 -3.8000 -3.8000 -3.7980 -3.7980 -3.7650 -3.7650 -3.7401 -3.7401 -3.7141 -3.7141 -3.6943 -3.6943 -3.5425 -3.5425 -3.3204 -3.3204 -3.2940 -3.2940 2.5674 2.5674 2.5858 2.5858 2.6004 2.6004 2.6127 2.6127 3.1477 3.1477 3.6281 3.6281 3.8029 3.8029 3.9641 3.9641 3.9872 3.9872 4.1679 4.1679 4.2487 4.2487 4.3226 4.3226 4.3553 4.3553 4.4685 4.4685 4.6529 4.6529 5.1167 5.1167 5.2278 5.2278 5.4121 5.4121 5.5558 5.5558 5.7709 5.7709 5.7809 5.7809 6.1246 6.1246 6.3920 6.3920 6.5463 6.5463 6.6818 6.6818 6.6857 6.6857 6.7802 6.7802 6.7959 6.7959 7.6782 7.6782 7.6857 7.6857 8.0560 8.0560 8.0601 8.0601 8.0925 8.0925 8.1083 8.1083 13.7832 13.7832 14.8529 14.8529 16.0691 16.0691 16.1007 16.1007 16.1759 16.1759 16.1813 16.1813 16.8919 16.8919 16.8954 16.8954 18.7411 18.7411 18.7772 18.7772 19.1785 19.1785 19.1876 19.1876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5314 PWs) bands (ev): -9.7485 -9.7485 -9.6338 -9.6338 -8.9133 -8.9133 -8.7641 -8.7641 -8.7585 -8.7585 -8.6329 -8.6329 -8.5991 -8.5991 -8.5882 -8.5882 -4.3659 -4.3659 -4.3520 -4.3520 -4.2730 -4.2730 -4.2279 -4.2279 -4.1936 -4.1936 -4.1414 -4.1414 -4.1144 -4.1144 -4.0773 -4.0773 -3.9534 -3.9534 -3.9152 -3.9152 -3.8127 -3.8127 -3.8066 -3.8066 -3.7889 -3.7889 -3.7705 -3.7705 -3.7614 -3.7614 -3.7041 -3.7041 -3.6508 -3.6508 -3.5461 -3.5461 -3.3958 -3.3958 -3.3119 -3.3119 2.5884 2.5884 2.6113 2.6113 2.6322 2.6322 2.6953 2.6953 3.4360 3.4360 3.5311 3.5311 3.8444 3.8444 3.8926 3.8926 4.0157 4.0157 4.0598 4.0598 4.3094 4.3094 4.4839 4.4839 4.5073 4.5073 4.7420 4.7420 4.8134 4.8134 4.8914 4.8914 4.9376 4.9376 5.3489 5.3489 5.4220 5.4220 5.5943 5.5943 5.6716 5.6716 5.9168 5.9168 6.0944 6.0944 6.6423 6.6423 6.7586 6.7586 6.8316 6.8316 6.9409 6.9409 7.1417 7.1417 7.4489 7.4489 7.6282 7.6282 7.7798 7.7798 7.8257 7.8257 8.0100 8.0100 8.2582 8.2582 14.6525 14.6525 14.6652 14.6652 15.2288 15.2288 16.0879 16.0879 16.3555 16.3555 16.4614 16.4614 17.1709 17.1709 17.6178 17.6178 18.2134 18.2134 19.0521 19.0521 19.5282 19.5282 19.5698 19.5698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5324 PWs) bands (ev): -9.9517 -9.9517 -9.4630 -9.4630 -8.8956 -8.8956 -8.7693 -8.7693 -8.7526 -8.7526 -8.6138 -8.6138 -8.5825 -8.5825 -8.5716 -8.5716 -4.3822 -4.3822 -4.3663 -4.3663 -4.3003 -4.3003 -4.2255 -4.2255 -4.1860 -4.1860 -4.1576 -4.1576 -4.1055 -4.1055 -4.0529 -4.0529 -3.9620 -3.9620 -3.8945 -3.8945 -3.8561 -3.8561 -3.8195 -3.8195 -3.7979 -3.7979 -3.7719 -3.7719 -3.7397 -3.7397 -3.7024 -3.7024 -3.6316 -3.6316 -3.5115 -3.5115 -3.4435 -3.4435 -3.2335 -3.2335 2.4829 2.4829 2.5311 2.5311 2.5895 2.5895 2.6183 2.6183 3.3043 3.3043 3.6270 3.6270 3.6858 3.6858 3.7899 3.7899 4.0238 4.0238 4.1568 4.1568 4.2282 4.2282 4.3232 4.3232 4.4487 4.4487 4.5989 4.5989 4.6302 4.6302 4.7446 4.7446 4.9159 4.9159 5.3422 5.3422 5.6160 5.6160 5.8054 5.8054 5.8502 5.8502 5.9887 5.9887 6.2272 6.2272 6.8376 6.8376 6.9185 6.9185 7.1561 7.1561 7.2649 7.2649 7.3377 7.3377 7.3656 7.3656 7.6378 7.6378 7.6502 7.6502 7.9826 7.9826 8.0002 8.0002 8.3111 8.3111 13.9974 13.9974 14.4019 14.4019 15.4450 15.4450 15.8530 15.8530 16.0718 16.0718 16.2987 16.2987 17.0954 17.0954 17.2703 17.2703 18.3786 18.3786 18.7033 18.7033 18.9206 18.9206 19.4960 19.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5319 PWs) bands (ev): -10.0920 -10.0920 -9.3179 -9.3179 -8.8409 -8.8409 -8.7703 -8.7703 -8.7689 -8.7689 -8.6233 -8.6233 -8.5763 -8.5763 -8.5732 -8.5732 -4.3853 -4.3853 -4.3785 -4.3785 -4.3087 -4.3087 -4.2793 -4.2793 -4.2236 -4.2236 -4.1116 -4.1116 -4.0780 -4.0780 -4.0543 -4.0543 -3.9604 -3.9604 -3.9229 -3.9229 -3.8640 -3.8640 -3.8341 -3.8341 -3.8003 -3.8003 -3.7627 -3.7627 -3.7401 -3.7401 -3.7115 -3.7115 -3.6855 -3.6855 -3.4591 -3.4591 -3.3304 -3.3304 -3.2254 -3.2254 2.4587 2.4587 2.4747 2.4747 2.5205 2.5205 2.5633 2.5633 2.9680 2.9680 3.4374 3.4374 3.6743 3.6743 3.9212 3.9212 3.9955 3.9955 4.0468 4.0468 4.2278 4.2278 4.3441 4.3441 4.3735 4.3735 4.4501 4.4501 4.5021 4.5021 4.9652 4.9652 5.1466 5.1466 5.3658 5.3658 5.5400 5.5400 5.9364 5.9364 6.0374 6.0374 6.2726 6.2726 6.4416 6.4416 6.6290 6.6290 6.8362 6.8362 7.0715 7.0715 7.2392 7.2392 7.4721 7.4721 7.6628 7.6628 7.8425 7.8425 7.8473 7.8473 8.0287 8.0287 8.0657 8.0657 8.2144 8.2144 13.1475 13.1475 14.9996 14.9996 15.2695 15.2695 15.7383 15.7383 15.8147 15.8147 16.0375 16.0375 16.7695 16.7695 17.3954 17.3954 17.7353 17.7353 18.5024 18.5024 18.8623 18.8623 19.1534 19.1534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5318 PWs) bands (ev): -10.1823 -10.1823 -9.2295 -9.2295 -8.8413 -8.8413 -8.7777 -8.7777 -8.7650 -8.7650 -8.6010 -8.6010 -8.5751 -8.5751 -8.5525 -8.5525 -4.3964 -4.3964 -4.3852 -4.3852 -4.3296 -4.3296 -4.2975 -4.2975 -4.2381 -4.2381 -4.0981 -4.0981 -4.0642 -4.0642 -4.0509 -4.0509 -3.9576 -3.9576 -3.9295 -3.9295 -3.8851 -3.8851 -3.8424 -3.8424 -3.8147 -3.8147 -3.7660 -3.7660 -3.7382 -3.7382 -3.7130 -3.7130 -3.6805 -3.6805 -3.4161 -3.4161 -3.2720 -3.2720 -3.2162 -3.2162 2.3628 2.3628 2.4462 2.4462 2.4788 2.4788 2.5046 2.5046 2.8301 2.8301 3.3629 3.3629 3.4144 3.4144 3.9354 3.9354 3.9605 3.9605 4.1053 4.1053 4.1818 4.1818 4.3141 4.3141 4.3866 4.3866 4.4515 4.4515 4.4838 4.4838 5.0483 5.0483 5.0930 5.0930 5.1261 5.1261 5.9779 5.9779 6.0039 6.0039 6.0495 6.0495 6.1999 6.1999 6.4905 6.4905 6.6595 6.6595 7.1522 7.1522 7.2220 7.2220 7.6813 7.6813 7.6948 7.6948 7.7147 7.7147 7.8178 7.8178 7.8735 7.8735 7.8890 7.8890 8.0099 8.0099 8.3120 8.3120 12.6947 12.6947 15.0200 15.0200 15.3632 15.3632 15.4568 15.4568 15.4798 15.4798 15.5280 15.5280 16.9707 16.9707 17.3555 17.3555 17.3611 17.3611 18.1991 18.1991 18.7975 18.7975 19.1036 19.1036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5318 PWs) bands (ev): -9.8673 -9.8673 -9.5126 -9.5126 -8.9080 -8.9080 -8.8519 -8.8519 -8.6914 -8.6914 -8.6062 -8.6062 -8.5943 -8.5943 -8.5923 -8.5923 -4.3683 -4.3683 -4.3556 -4.3556 -4.2859 -4.2859 -4.2466 -4.2466 -4.1701 -4.1701 -4.1627 -4.1627 -4.0997 -4.0997 -4.0663 -4.0663 -3.9515 -3.9515 -3.9075 -3.9075 -3.8397 -3.8397 -3.8096 -3.8096 -3.7905 -3.7905 -3.7829 -3.7829 -3.7507 -3.7507 -3.7230 -3.7230 -3.6004 -3.6004 -3.5548 -3.5548 -3.3786 -3.3786 -3.3102 -3.3102 2.5616 2.5616 2.5926 2.5926 2.6181 2.6181 2.6608 2.6608 3.2584 3.2584 3.6825 3.6825 3.7638 3.7638 3.8570 3.8570 3.9883 3.9883 4.1614 4.1614 4.2931 4.2931 4.3664 4.3664 4.4541 4.4541 4.6973 4.6973 4.7380 4.7380 4.9644 4.9644 5.0246 5.0246 5.1671 5.1671 5.4567 5.4567 5.5731 5.5731 5.7168 5.7168 5.7717 5.7717 6.4806 6.4806 6.6542 6.6542 6.9097 6.9097 7.0492 7.0492 7.1114 7.1114 7.2281 7.2281 7.4837 7.4837 7.5649 7.5649 7.6010 7.6010 7.8512 7.8512 8.0766 8.0766 8.1686 8.1686 14.1788 14.1788 15.1569 15.1569 15.3077 15.3077 15.4181 15.4181 16.3281 16.3281 16.3928 16.3928 17.3790 17.3790 17.5883 17.5883 18.2546 18.2546 18.5583 18.5583 19.0524 19.0524 19.7747 19.7747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5324 PWs) bands (ev): -9.9517 -9.9517 -9.4630 -9.4630 -8.8956 -8.8956 -8.7693 -8.7693 -8.7526 -8.7526 -8.6138 -8.6138 -8.5825 -8.5825 -8.5717 -8.5717 -4.3822 -4.3822 -4.3663 -4.3663 -4.3003 -4.3003 -4.2255 -4.2255 -4.1860 -4.1860 -4.1576 -4.1576 -4.1055 -4.1055 -4.0529 -4.0529 -3.9620 -3.9620 -3.8945 -3.8945 -3.8561 -3.8561 -3.8195 -3.8195 -3.7979 -3.7979 -3.7719 -3.7719 -3.7397 -3.7397 -3.7024 -3.7024 -3.6316 -3.6316 -3.5115 -3.5115 -3.4435 -3.4435 -3.2335 -3.2335 2.4829 2.4829 2.5311 2.5311 2.5895 2.5895 2.6183 2.6183 3.3043 3.3043 3.6270 3.6270 3.6858 3.6858 3.7899 3.7899 4.0238 4.0238 4.1568 4.1568 4.2282 4.2282 4.3232 4.3232 4.4487 4.4487 4.5989 4.5989 4.6302 4.6302 4.7446 4.7446 4.9159 4.9159 5.3422 5.3422 5.6160 5.6160 5.8054 5.8054 5.8502 5.8502 5.9887 5.9887 6.2273 6.2273 6.8376 6.8376 6.9185 6.9185 7.1561 7.1561 7.2649 7.2649 7.3377 7.3377 7.3656 7.3656 7.6378 7.6378 7.6502 7.6502 7.9826 7.9826 8.0002 8.0002 8.3111 8.3111 13.9974 13.9974 14.4019 14.4019 15.4450 15.4450 15.8530 15.8530 16.0718 16.0718 16.2987 16.2987 17.0954 17.0954 17.2703 17.2703 18.3786 18.3786 18.7033 18.7033 18.9206 18.9206 19.4960 19.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5318 PWs) bands (ev): -9.8673 -9.8673 -9.5126 -9.5126 -8.9080 -8.9080 -8.8519 -8.8519 -8.6913 -8.6913 -8.6063 -8.6063 -8.5942 -8.5942 -8.5923 -8.5923 -4.3683 -4.3683 -4.3556 -4.3556 -4.2859 -4.2859 -4.2466 -4.2466 -4.1701 -4.1701 -4.1627 -4.1627 -4.0997 -4.0997 -4.0663 -4.0663 -3.9515 -3.9515 -3.9075 -3.9075 -3.8398 -3.8398 -3.8096 -3.8096 -3.7905 -3.7905 -3.7829 -3.7829 -3.7507 -3.7507 -3.7230 -3.7230 -3.6004 -3.6004 -3.5548 -3.5548 -3.3786 -3.3786 -3.3102 -3.3102 2.5616 2.5616 2.5926 2.5926 2.6181 2.6181 2.6608 2.6608 3.2584 3.2584 3.6825 3.6825 3.7638 3.7638 3.8570 3.8570 3.9883 3.9883 4.1614 4.1614 4.2931 4.2931 4.3664 4.3664 4.4541 4.4541 4.6973 4.6973 4.7380 4.7380 4.9644 4.9644 5.0246 5.0246 5.1671 5.1671 5.4567 5.4567 5.5731 5.5731 5.7168 5.7168 5.7717 5.7717 6.4806 6.4806 6.6542 6.6542 6.9097 6.9097 7.0492 7.0492 7.1114 7.1114 7.2281 7.2281 7.4837 7.4837 7.5649 7.5649 7.6010 7.6010 7.8512 7.8512 8.0766 8.0766 8.1686 8.1686 14.1788 14.1788 15.1569 15.1569 15.3077 15.3077 15.4181 15.4181 16.3281 16.3281 16.3928 16.3928 17.3790 17.3790 17.5883 17.5883 18.2546 18.2546 18.5583 18.5583 19.0524 19.0524 19.7747 19.7747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5314 PWs) bands (ev): -9.7485 -9.7485 -9.6338 -9.6338 -8.9133 -8.9133 -8.7641 -8.7641 -8.7585 -8.7585 -8.6329 -8.6329 -8.5990 -8.5990 -8.5883 -8.5883 -4.3659 -4.3659 -4.3520 -4.3520 -4.2730 -4.2730 -4.2279 -4.2279 -4.1936 -4.1936 -4.1415 -4.1415 -4.1144 -4.1144 -4.0773 -4.0773 -3.9535 -3.9535 -3.9152 -3.9152 -3.8127 -3.8127 -3.8066 -3.8066 -3.7889 -3.7889 -3.7705 -3.7705 -3.7614 -3.7614 -3.7041 -3.7041 -3.6508 -3.6508 -3.5461 -3.5461 -3.3958 -3.3958 -3.3120 -3.3120 2.5884 2.5884 2.6113 2.6113 2.6322 2.6322 2.6953 2.6953 3.4360 3.4360 3.5311 3.5311 3.8444 3.8444 3.8926 3.8926 4.0157 4.0157 4.0598 4.0598 4.3094 4.3094 4.4839 4.4839 4.5073 4.5073 4.7420 4.7420 4.8134 4.8134 4.8914 4.8914 4.9376 4.9376 5.3489 5.3489 5.4220 5.4220 5.5943 5.5943 5.6716 5.6716 5.9168 5.9168 6.0944 6.0944 6.6423 6.6423 6.7585 6.7585 6.8316 6.8316 6.9409 6.9409 7.1417 7.1417 7.4489 7.4489 7.6282 7.6282 7.7798 7.7798 7.8257 7.8257 8.0100 8.0100 8.2582 8.2582 14.6525 14.6525 14.6652 14.6652 15.2288 15.2288 16.0879 16.0879 16.3555 16.3555 16.4614 16.4614 17.1709 17.1709 17.6178 17.6178 18.2134 18.2134 19.0521 19.0521 19.5282 19.5282 19.5698 19.5698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3398 ev ! total energy = -1240.60392149 Ry Harris-Foulkes estimate = -1240.60392149 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -544.25131816 Ry hartree contribution = 405.78759199 Ry xc contribution = -329.62070926 Ry ewald contribution = -772.51948606 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnxGaO2x2.save init_run : 3.26s CPU 3.42s WALL ( 1 calls) electrons : 137.02s CPU 138.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 2.99s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 119.49s CPU 120.75s WALL ( 13 calls) sum_band : 15.88s CPU 16.03s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.55s CPU 1.59s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 513 calls) cegterg : 116.48s CPU 117.62s WALL ( 247 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.23s WALL ( 247 calls) addusdens : 0.95s CPU 0.96s WALL ( 13 calls) Called by *egterg: h_psi : 64.64s CPU 65.30s WALL ( 991 calls) s_psi : 8.02s CPU 7.96s WALL ( 991 calls) g_psi : 0.09s CPU 0.11s WALL ( 725 calls) cdiaghg : 33.92s CPU 34.23s WALL ( 972 calls) cegterg:over : 4.52s CPU 4.61s WALL ( 725 calls) cegterg:upda : 3.30s CPU 3.37s WALL ( 725 calls) cegterg:last : 1.41s CPU 1.40s WALL ( 247 calls) cdiaghg:chol : 2.25s CPU 2.18s WALL ( 972 calls) cdiaghg:inve : 1.61s CPU 1.68s WALL ( 972 calls) cdiaghg:para : 3.03s CPU 2.99s WALL ( 1944 calls) Called by h_psi: h_psi:vloc : 50.97s CPU 51.57s WALL ( 991 calls) h_psi:vnl : 13.48s CPU 13.54s WALL ( 991 calls) add_vuspsi : 7.30s CPU 7.33s WALL ( 991 calls) General routines calbec : 8.45s CPU 8.51s WALL ( 1238 calls) fft : 0.16s CPU 0.17s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 56.73s CPU 57.46s WALL ( 465728 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 17.18s CPU 17.63s WALL ( 466254 calls) PWSCF : 2m25.01s CPU 2m27.80s WALL This run was terminated on: 18:30:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=