Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:27:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 17 5 613 273 49 Max 29 18 6 619 289 52 Sum 1039 613 199 22219 10081 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8349 a.u. unit-cell volume = 225.7737 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 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)= 6.834858 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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. # 2 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 ) ( 0 -1 0 ) ( 0 -1 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= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 22219 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 32) NL pseudopotentials 0.04 Mb ( 42, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 619) G-vector shells 0.00 Mb ( 197) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 84, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.99819, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 20.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 4.4 secs total energy = -189.81995937 Ry Harris-Foulkes estimate = -190.74515669 Ry estimated scf accuracy < 1.20469359 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.9 secs total energy = -189.89382572 Ry Harris-Foulkes estimate = -191.03630619 Ry estimated scf accuracy < 2.71872758 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 4.5 total cpu time spent up to now is 11.0 secs total energy = -190.43848824 Ry Harris-Foulkes estimate = -190.44293531 Ry estimated scf accuracy < 0.01420484 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 14.2 secs total energy = -190.46811958 Ry Harris-Foulkes estimate = -190.47624773 Ry estimated scf accuracy < 0.01554869 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 3.6 total cpu time spent up to now is 17.0 secs total energy = -190.47230053 Ry Harris-Foulkes estimate = -190.47286547 Ry estimated scf accuracy < 0.00114138 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 3.7 total cpu time spent up to now is 19.8 secs total energy = -190.47265386 Ry Harris-Foulkes estimate = -190.47271840 Ry estimated scf accuracy < 0.00014624 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 4.1 total cpu time spent up to now is 22.7 secs total energy = -190.47276071 Ry Harris-Foulkes estimate = -190.47276850 Ry estimated scf accuracy < 0.00002434 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.5 total cpu time spent up to now is 25.0 secs total energy = -190.47275928 Ry Harris-Foulkes estimate = -190.47276366 Ry estimated scf accuracy < 0.00001016 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 27.6 secs total energy = -190.47276269 Ry Harris-Foulkes estimate = -190.47276272 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 3.8 total cpu time spent up to now is 30.6 secs total energy = -190.47276279 Ry Harris-Foulkes estimate = -190.47276292 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 2.2 total cpu time spent up to now is 32.7 secs total energy = -190.47276279 Ry Harris-Foulkes estimate = -190.47276282 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 3.8 total cpu time spent up to now is 35.6 secs total energy = -190.47276282 Ry Harris-Foulkes estimate = -190.47276283 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.1 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -49.1794 -49.1794 -23.3792 -23.3792 -15.5586 -15.5586 -15.5586 -15.5586 -6.6277 -6.6277 -3.7824 -3.7824 6.7401 6.7401 6.7401 6.7401 6.7813 6.7813 11.1534 11.1534 11.3141 11.3141 11.3141 11.3141 15.8103 15.8103 15.8103 15.8103 17.5701 17.5701 21.9661 21.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1273 PWs) bands (ev): -49.1781 -49.1781 -23.3887 -23.3887 -15.6078 -15.6078 -15.5658 -15.5658 -6.4689 -6.4689 -3.9055 -3.9055 6.8558 6.8558 6.8773 6.8773 7.0653 7.0653 10.8636 10.8636 11.0309 11.0309 11.1034 11.1034 16.0095 16.0095 16.0410 16.0410 18.0661 18.0661 21.4747 21.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1284 PWs) bands (ev): -49.1745 -49.1745 -23.4115 -23.4115 -15.7258 -15.7258 -15.5835 -15.5835 -6.0724 -6.0724 -4.1792 -4.1792 7.1540 7.1540 7.1759 7.1759 7.8241 7.8241 10.1334 10.1334 10.5571 10.5571 10.6791 10.6791 16.3457 16.3457 16.4604 16.4604 18.8097 18.8097 20.8591 20.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1272 PWs) bands (ev): -49.1704 -49.1704 -23.4370 -23.4370 -15.8517 -15.8517 -15.6031 -15.6031 -5.6600 -5.6600 -4.3984 -4.3984 7.4935 7.4935 7.5308 7.5308 8.6384 8.6384 9.4146 9.4146 10.1703 10.1703 10.3443 10.3443 16.4581 16.4581 16.6620 16.6620 18.6793 18.6793 21.0032 21.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1260 PWs) bands (ev): -49.1677 -49.1677 -23.4536 -23.4536 -15.9297 -15.9297 -15.6158 -15.6158 -5.4653 -5.4653 -4.4363 -4.4363 7.7031 7.7031 7.7661 7.7661 8.9783 8.9783 9.1171 9.1171 9.9932 9.9932 10.2108 10.2108 16.3851 16.3851 16.6233 16.6233 18.7266 18.7266 20.8956 20.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1273 PWs) bands (ev): -49.1781 -49.1781 -23.3887 -23.3887 -15.6078 -15.6078 -15.5658 -15.5658 -6.4689 -6.4689 -3.9055 -3.9055 6.8558 6.8558 6.8773 6.8773 7.0653 7.0653 10.8636 10.8636 11.0309 11.0309 11.1034 11.1034 16.0095 16.0095 16.0410 16.0410 18.0661 18.0661 21.4747 21.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1279 PWs) bands (ev): -49.1776 -49.1776 -23.3918 -23.3918 -15.6160 -15.6160 -15.5762 -15.5762 -6.4138 -6.4138 -3.9470 -3.9470 6.8533 6.8533 6.9032 6.9032 7.2351 7.2351 10.2451 10.2451 11.2303 11.2303 11.3427 11.3427 15.9579 15.9579 16.1401 16.1401 18.2372 18.2372 21.4382 21.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1280 PWs) bands (ev): -49.1748 -49.1748 -23.4098 -23.4098 -15.7055 -15.7055 -15.5952 -15.5952 -6.0885 -6.0885 -4.1723 -4.1723 7.0684 7.0684 7.1398 7.1398 7.9086 7.9086 9.4111 9.4111 11.0010 11.0010 11.1462 11.1462 16.2273 16.2273 16.4312 16.4312 18.9204 18.9204 20.8775 20.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1273 PWs) bands (ev): -49.1708 -49.1708 -23.4343 -23.4343 -15.8227 -15.8227 -15.6195 -15.6195 -5.6635 -5.6635 -4.4139 -4.4139 7.3789 7.3789 7.4631 7.4631 8.7490 8.7490 8.8144 8.8144 10.5291 10.5291 10.7640 10.7640 16.4459 16.4459 16.6538 16.6538 18.9014 18.9014 20.7321 20.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1269 PWs) bands (ev): -49.1677 -49.1677 -23.4538 -23.4538 -15.9109 -15.9109 -15.6399 -15.6399 -5.3964 -5.3964 -4.4952 -4.4952 7.5397 7.5397 7.7382 7.7382 8.4876 8.4876 9.4673 9.4673 10.2232 10.2232 10.3987 10.3987 16.4544 16.4544 16.6657 16.6657 18.7446 18.7446 20.4859 20.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1260 PWs) bands (ev): -49.1668 -49.1668 -23.4592 -23.4592 -15.9345 -15.9345 -15.6462 -15.6462 -5.3504 -5.3504 -4.4818 -4.4818 7.4885 7.4885 7.9286 7.9286 8.4805 8.4805 9.6151 9.6151 9.9248 9.9248 10.4647 10.4647 16.3880 16.3880 16.6979 16.6979 18.7748 18.7748 20.3533 20.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1272 PWs) bands (ev): -49.1686 -49.1686 -23.4483 -23.4483 -15.8855 -15.8855 -15.6352 -15.6352 -5.4622 -5.4622 -4.4852 -4.4852 7.3517 7.3517 7.8672 7.8672 8.7929 8.7929 9.2294 9.2294 9.7271 9.7271 10.8005 10.8005 16.3414 16.3414 16.8165 16.8165 18.7573 18.7573 20.3964 20.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1278 PWs) bands (ev): -49.1722 -49.1722 -23.4258 -23.4258 -15.7830 -15.7830 -15.6110 -15.6110 -5.8106 -5.8106 -4.3364 -4.3364 7.1511 7.1511 7.4993 7.4993 8.4342 8.4342 9.4092 9.4092 9.9709 9.9709 11.1412 11.1412 16.3031 16.3031 16.7438 16.7438 18.9242 18.9242 20.5426 20.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 1283 PWs) bands (ev): -49.1760 -49.1760 -23.4024 -23.4024 -15.6725 -15.6725 -15.5833 -15.5833 -6.2274 -6.2274 -4.0788 -4.0788 6.9530 6.9530 7.0969 7.0969 7.5742 7.5742 10.1919 10.1919 10.5102 10.5102 11.3111 11.3111 16.1182 16.1182 16.4004 16.4004 18.6376 18.6376 21.0479 21.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1284 PWs) bands (ev): -49.1745 -49.1745 -23.4115 -23.4115 -15.7258 -15.7258 -15.5835 -15.5835 -6.0724 -6.0724 -4.1792 -4.1792 7.1540 7.1540 7.1759 7.1759 7.8241 7.8241 10.1334 10.1334 10.5571 10.5571 10.6791 10.6791 16.3457 16.3457 16.4604 16.4604 18.8097 18.8097 20.8591 20.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1280 PWs) bands (ev): -49.1748 -49.1748 -23.4098 -23.4098 -15.7055 -15.7055 -15.5952 -15.5952 -6.0885 -6.0885 -4.1723 -4.1723 7.0684 7.0684 7.1398 7.1398 7.9086 7.9086 9.4111 9.4111 11.0010 11.0010 11.1462 11.1462 16.2273 16.2273 16.4312 16.4312 18.9204 18.9204 20.8775 20.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1299 PWs) bands (ev): -49.1729 -49.1729 -23.4222 -23.4222 -15.7524 -15.7524 -15.6199 -15.6199 -5.8514 -5.8514 -4.3255 -4.3255 7.1883 7.1883 7.3061 7.3061 8.4010 8.4010 8.5135 8.5135 11.1829 11.1829 11.3197 11.3197 16.3606 16.3606 16.3838 16.3838 19.5746 19.5746 20.5774 20.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1277 PWs) bands (ev): -49.1697 -49.1697 -23.4416 -23.4416 -15.8368 -15.8368 -15.6493 -15.6493 -5.4708 -5.4708 -4.5364 -4.5364 7.3643 7.3643 7.5654 7.5654 7.7847 7.7847 9.3872 9.3872 10.9234 10.9234 11.0681 11.0681 16.3987 16.3987 16.6297 16.6297 19.5257 19.5257 20.3296 20.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1268 PWs) bands (ev): -49.1667 -49.1667 -23.4598 -23.4598 -15.9056 -15.9056 -15.6843 -15.6843 -5.1743 -5.1743 -4.6384 -4.6384 7.0520 7.0520 7.8391 7.8391 7.9830 7.9830 10.2026 10.2026 10.4988 10.4988 10.6575 10.6575 16.4144 16.4144 16.8022 16.8022 19.0079 19.0079 19.9486 19.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1256 PWs) bands (ev): -49.1653 -49.1653 -23.4679 -23.4679 -15.9298 -15.9298 -15.7074 -15.7074 -5.1170 -5.1170 -4.5935 -4.5935 6.9837 6.9837 7.9445 7.9445 8.2320 8.2320 9.8605 9.8605 10.4804 10.4804 10.7445 10.7445 16.3705 16.3705 16.9390 16.9390 18.7993 18.7993 19.7602 19.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1267 PWs) bands (ev): -49.1662 -49.1662 -23.4627 -23.4627 -15.9063 -15.9063 -15.7013 -15.7013 -5.1712 -5.1712 -4.6054 -4.6054 7.0806 7.0806 8.0939 8.0939 8.4370 8.4370 9.2576 9.2576 10.1698 10.1698 11.0447 11.0447 16.2429 16.2429 17.0680 17.0680 18.9372 18.9372 19.6720 19.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1279 PWs) bands (ev): -49.1689 -49.1689 -23.4462 -23.4462 -15.8503 -15.8503 -15.6622 -15.6622 -5.4320 -5.4320 -4.5298 -4.5298 7.1236 7.1236 8.0414 8.0414 8.6397 8.6397 9.3159 9.3159 9.4559 9.4559 11.2510 11.2510 16.2288 16.2288 17.0137 17.0137 19.0476 19.0476 19.8447 19.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 1278 PWs) bands (ev): -49.1722 -49.1722 -23.4258 -23.4258 -15.7830 -15.7830 -15.6110 -15.6110 -5.8106 -5.8106 -4.3364 -4.3364 7.1511 7.1511 7.4993 7.4993 8.4342 8.4342 9.4092 9.4092 9.9709 9.9709 11.1412 11.1412 16.3031 16.3031 16.7438 16.7438 18.9242 18.9242 20.5426 20.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1272 PWs) bands (ev): -49.1704 -49.1704 -23.4370 -23.4370 -15.8517 -15.8517 -15.6031 -15.6031 -5.6600 -5.6600 -4.3984 -4.3984 7.4935 7.4935 7.5308 7.5308 8.6384 8.6384 9.4146 9.4146 10.1703 10.1703 10.3443 10.3443 16.4581 16.4581 16.6620 16.6620 18.6793 18.6793 21.0032 21.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1273 PWs) bands (ev): -49.1708 -49.1708 -23.4343 -23.4343 -15.8227 -15.8227 -15.6195 -15.6195 -5.6635 -5.6635 -4.4139 -4.4139 7.3789 7.3789 7.4631 7.4631 8.7490 8.7490 8.8144 8.8144 10.5291 10.5291 10.7640 10.7640 16.4459 16.4459 16.6538 16.6538 18.9014 18.9014 20.7321 20.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 1277 PWs) bands (ev): -49.1697 -49.1697 -23.4416 -23.4416 -15.8368 -15.8368 -15.6493 -15.6493 -5.4708 -5.4708 -4.5364 -4.5364 7.3643 7.3643 7.5654 7.5654 7.7847 7.7847 9.3872 9.3872 10.9234 10.9234 11.0681 11.0681 16.3987 16.3987 16.6297 16.6297 19.5257 19.5257 20.3296 20.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1266 PWs) bands (ev): -49.1674 -49.1674 -23.4552 -23.4552 -15.8951 -15.8951 -15.6684 -15.6684 -5.1600 -5.1600 -4.7044 -4.7044 6.7439 6.7439 7.7197 7.7197 7.9244 7.9244 10.1956 10.1956 10.9045 10.9045 11.0425 11.0425 16.1192 16.1192 16.8795 16.8795 19.7576 19.7576 20.0068 20.0068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1267 PWs) bands (ev): -49.1652 -49.1652 -23.4690 -23.4690 -15.9429 -15.9429 -15.6982 -15.6982 -4.9118 -4.9118 -4.7860 -4.7860 6.2664 6.2664 7.9840 7.9840 8.2429 8.2429 10.5867 10.5867 10.7221 10.7221 10.9884 10.9884 16.0531 16.0531 17.0733 17.0733 19.0971 19.0971 19.7185 19.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1265 PWs) bands (ev): -49.1640 -49.1640 -23.4763 -23.4763 -15.9490 -15.9490 -15.7353 -15.7353 -4.9412 -4.9412 -4.6550 -4.6550 6.2584 6.2584 7.9951 7.9951 8.4941 8.4941 10.0092 10.0092 10.6104 10.6104 11.4014 11.4014 16.1878 16.1878 17.1776 17.1776 18.7461 18.7461 19.4002 19.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1276 PWs) bands (ev): -49.1644 -49.1644 -23.4739 -23.4739 -15.9256 -15.9256 -15.7469 -15.7469 -4.9805 -4.9805 -4.6486 -4.6486 6.6497 6.6497 7.8413 7.8413 8.7532 8.7532 9.3053 9.3053 10.6861 10.6861 11.2373 11.2373 16.2413 16.2413 17.2082 17.2082 18.9272 18.9272 19.2398 19.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1267 PWs) bands (ev): -49.1662 -49.1662 -23.4627 -23.4627 -15.9063 -15.9063 -15.7013 -15.7013 -5.1712 -5.1712 -4.6054 -4.6054 7.0806 7.0806 8.0939 8.0939 8.4370 8.4370 9.2576 9.2576 10.1698 10.1698 11.0447 11.0447 16.2429 16.2429 17.0680 17.0680 18.9372 18.9372 19.6720 19.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1272 PWs) bands (ev): -49.1686 -49.1686 -23.4483 -23.4483 -15.8855 -15.8855 -15.6352 -15.6352 -5.4622 -5.4622 -4.4852 -4.4852 7.3517 7.3517 7.8672 7.8672 8.7929 8.7929 9.2294 9.2294 9.7271 9.7271 10.8005 10.8005 16.3414 16.3414 16.8165 16.8165 18.7573 18.7573 20.3964 20.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1260 PWs) bands (ev): -49.1677 -49.1677 -23.4536 -23.4536 -15.9297 -15.9297 -15.6158 -15.6158 -5.4653 -5.4653 -4.4363 -4.4363 7.7031 7.7031 7.7661 7.7661 8.9783 8.9783 9.1171 9.1171 9.9932 9.9932 10.2108 10.2108 16.3851 16.3851 16.6233 16.6233 18.7266 18.7266 20.8956 20.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1269 PWs) bands (ev): -49.1677 -49.1677 -23.4538 -23.4538 -15.9109 -15.9109 -15.6399 -15.6399 -5.3964 -5.3964 -4.4952 -4.4952 7.5397 7.5397 7.7382 7.7382 8.4876 8.4876 9.4673 9.4673 10.2232 10.2232 10.3987 10.3987 16.4544 16.4544 16.6657 16.6657 18.7446 18.7446 20.4859 20.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1268 PWs) bands (ev): -49.1667 -49.1667 -23.4598 -23.4598 -15.9056 -15.9056 -15.6843 -15.6843 -5.1743 -5.1743 -4.6384 -4.6384 7.0520 7.0520 7.8391 7.8391 7.9830 7.9830 10.2026 10.2026 10.4988 10.4988 10.6575 10.6575 16.4144 16.4144 16.8022 16.8022 19.0079 19.0079 19.9486 19.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1267 PWs) bands (ev): -49.1652 -49.1652 -23.4690 -23.4690 -15.9429 -15.9429 -15.6982 -15.6982 -4.9118 -4.9118 -4.7860 -4.7860 6.2664 6.2664 7.9840 7.9840 8.2429 8.2429 10.5867 10.5867 10.7221 10.7221 10.9884 10.9884 16.0531 16.0531 17.0733 17.0733 19.0971 19.0971 19.7185 19.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1266 PWs) bands (ev): -49.1639 -49.1639 -23.4771 -23.4771 -15.9830 -15.9830 -15.7001 -15.7001 -4.9291 -4.9291 -4.6636 -4.6636 5.7727 5.7727 8.2259 8.2259 8.5499 8.5499 10.4925 10.4925 10.5737 10.5737 11.6021 11.6021 15.7614 15.7614 17.2445 17.2445 18.6431 18.6431 19.8107 19.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1264 PWs) bands (ev): -49.1634 -49.1634 -23.4798 -23.4798 -15.9830 -15.9830 -15.7175 -15.7175 -4.9461 -4.9461 -4.6033 -4.6033 5.7740 5.7740 8.2490 8.2490 8.6188 8.6188 10.2865 10.2865 10.4896 10.4896 11.7855 11.7855 15.8673 15.8673 17.2740 17.2740 18.4912 18.4912 19.6680 19.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1265 PWs) bands (ev): -49.1640 -49.1640 -23.4763 -23.4763 -15.9490 -15.9490 -15.7353 -15.7353 -4.9412 -4.9412 -4.6550 -4.6550 6.2584 6.2584 7.9951 7.9951 8.4941 8.4941 10.0092 10.0092 10.6104 10.6104 11.4014 11.4014 16.1878 16.1878 17.1776 17.1776 18.7461 18.7461 19.4002 19.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1256 PWs) bands (ev): -49.1653 -49.1653 -23.4679 -23.4679 -15.9298 -15.9298 -15.7074 -15.7074 -5.1170 -5.1170 -4.5935 -4.5935 6.9837 6.9837 7.9445 7.9445 8.2320 8.2320 9.8605 9.8605 10.4804 10.4804 10.7445 10.7445 16.3705 16.3705 16.9390 16.9390 18.7993 18.7993 19.7602 19.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1260 PWs) bands (ev): -49.1668 -49.1668 -23.4592 -23.4592 -15.9345 -15.9345 -15.6462 -15.6462 -5.3504 -5.3504 -4.4818 -4.4818 7.4885 7.4885 7.9286 7.9286 8.4805 8.4805 9.6151 9.6151 9.9248 9.9248 10.4647 10.4647 16.3880 16.3880 16.6979 16.6979 18.7748 18.7748 20.3533 20.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1280 PWs) bands (ev): -49.1748 -49.1748 -23.4098 -23.4098 -15.7055 -15.7055 -15.5952 -15.5952 -6.0885 -6.0885 -4.1723 -4.1723 7.0684 7.0684 7.1398 7.1398 7.9086 7.9086 9.4111 9.4111 11.0010 11.0010 11.1462 11.1462 16.2273 16.2273 16.4312 16.4312 18.9204 18.9204 20.8775 20.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1283 PWs) bands (ev): -49.1760 -49.1760 -23.4024 -23.4024 -15.6725 -15.6725 -15.5833 -15.5833 -6.2274 -6.2274 -4.0788 -4.0788 6.9530 6.9530 7.0969 7.0969 7.5742 7.5742 10.1919 10.1919 10.5102 10.5102 11.3111 11.3111 16.1182 16.1182 16.4004 16.4004 18.6376 18.6376 21.0479 21.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1277 PWs) bands (ev): -49.1717 -49.1717 -23.4287 -23.4287 -15.7848 -15.7848 -15.6270 -15.6270 -5.7361 -5.7361 -4.3859 -4.3859 7.1781 7.1781 7.5002 7.5002 8.5840 8.5840 8.7066 8.7066 10.5345 10.5345 11.2762 11.2762 16.3299 16.3299 16.6720 16.6720 19.2005 19.2005 20.3531 20.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1271 PWs) bands (ev): -49.1683 -49.1683 -23.4500 -23.4500 -15.8696 -15.8696 -15.6645 -15.6645 -5.3600 -5.3600 -4.5625 -4.5625 7.2545 7.2545 7.8771 7.8771 8.1496 8.1496 9.5951 9.5951 10.0111 10.0111 11.0653 11.0653 16.3573 16.3573 16.8524 16.8524 19.0258 19.0258 19.9905 19.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 1260 PWs) bands (ev): -49.1660 -49.1660 -23.4637 -23.4637 -15.9223 -15.9223 -15.6893 -15.6893 -5.1944 -5.1944 -4.5731 -4.5731 7.2734 7.2734 7.7171 7.7171 8.3751 8.3751 9.7624 9.7624 10.2391 10.2391 10.7344 10.7344 16.4092 16.4092 16.8430 16.8430 18.8161 18.8161 19.9313 19.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1273 PWs) bands (ev): -49.1708 -49.1708 -23.4343 -23.4343 -15.8227 -15.8227 -15.6195 -15.6195 -5.6635 -5.6635 -4.4139 -4.4139 7.3789 7.3789 7.4631 7.4631 8.7490 8.7490 8.8144 8.8144 10.5291 10.5291 10.7640 10.7640 16.4459 16.4459 16.6538 16.6538 18.9014 18.9014 20.7321 20.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1278 PWs) bands (ev): -49.1722 -49.1722 -23.4258 -23.4258 -15.7830 -15.7830 -15.6110 -15.6110 -5.8106 -5.8106 -4.3364 -4.3364 7.1511 7.1511 7.4993 7.4993 8.4342 8.4342 9.4092 9.4092 9.9709 9.9709 11.1412 11.1412 16.3031 16.3031 16.7438 16.7438 18.9242 18.9242 20.5426 20.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1277 PWs) bands (ev): -49.1717 -49.1717 -23.4287 -23.4287 -15.7848 -15.7848 -15.6270 -15.6270 -5.7361 -5.7361 -4.3859 -4.3859 7.1781 7.1781 7.5002 7.5002 8.5840 8.5840 8.7066 8.7066 10.5345 10.5345 11.2762 11.2762 16.3299 16.3299 16.6720 16.6720 19.2005 19.2005 20.3531 20.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1277 PWs) bands (ev): -49.1697 -49.1697 -23.4416 -23.4416 -15.8368 -15.8368 -15.6493 -15.6493 -5.4708 -5.4708 -4.5364 -4.5364 7.3643 7.3643 7.5654 7.5654 7.7847 7.7847 9.3872 9.3872 10.9234 10.9234 11.0681 11.0681 16.3987 16.3987 16.6297 16.6297 19.5257 19.5257 20.3296 20.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1264 PWs) bands (ev): -49.1669 -49.1669 -23.4581 -23.4581 -15.8960 -15.8960 -15.6853 -15.6853 -5.1362 -5.1362 -4.6933 -4.6933 6.9113 6.9113 7.6595 7.6595 8.0687 8.0687 10.2458 10.2458 10.4685 10.4685 11.0138 11.0138 16.3182 16.3182 16.8495 16.8495 19.4954 19.4954 19.5934 19.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1262 PWs) bands (ev): -49.1649 -49.1649 -23.4708 -23.4708 -15.9273 -15.9273 -15.7272 -15.7272 -4.9710 -4.9710 -4.6986 -4.6986 6.6922 6.6922 7.5898 7.5898 8.5356 8.5356 9.9774 9.9774 10.7468 10.7468 10.9741 10.9741 16.3916 16.3916 16.9675 16.9675 18.9621 18.9621 19.4362 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1262 PWs) bands (ev): -49.1644 -49.1644 -23.4736 -23.4736 -15.9250 -15.9250 -15.7471 -15.7471 -4.9790 -4.9790 -4.6502 -4.6502 6.8596 6.8596 7.4127 7.4127 8.8565 8.8565 9.4974 9.4974 10.7060 10.7060 11.1353 11.1353 16.4185 16.4185 17.0425 17.0425 18.8522 18.8522 19.3328 19.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1266 PWs) bands (ev): -49.1658 -49.1658 -23.4654 -23.4654 -15.9041 -15.9041 -15.7209 -15.7209 -5.0694 -5.0694 -4.6692 -4.6692 7.1095 7.1095 7.5262 7.5262 8.6309 8.6309 9.4465 9.4465 10.4556 10.4556 11.0706 11.0706 16.3329 16.3329 17.0285 17.0285 19.1433 19.1433 19.3521 19.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1271 PWs) bands (ev): -49.1683 -49.1683 -23.4500 -23.4500 -15.8696 -15.8696 -15.6645 -15.6645 -5.3600 -5.3600 -4.5625 -4.5625 7.2545 7.2545 7.8771 7.8771 8.1496 8.1496 9.5951 9.5951 10.0111 10.0111 11.0653 11.0653 16.3573 16.3573 16.8524 16.8524 19.0258 19.0258 19.9905 19.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 1269 PWs) bands (ev): -49.1677 -49.1677 -23.4538 -23.4538 -15.9109 -15.9109 -15.6399 -15.6399 -5.3964 -5.3964 -4.4952 -4.4952 7.5397 7.5397 7.7382 7.7382 8.4876 8.4876 9.4673 9.4673 10.2232 10.2232 10.3987 10.3987 16.4544 16.4544 16.6657 16.6657 18.7446 18.7446 20.4859 20.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1272 PWs) bands (ev): -49.1686 -49.1686 -23.4483 -23.4483 -15.8855 -15.8855 -15.6352 -15.6352 -5.4622 -5.4622 -4.4852 -4.4852 7.3517 7.3517 7.8672 7.8672 8.7929 8.7929 9.2294 9.2294 9.7271 9.7271 10.8005 10.8005 16.3414 16.3414 16.8165 16.8165 18.7573 18.7573 20.3964 20.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1271 PWs) bands (ev): -49.1683 -49.1683 -23.4500 -23.4500 -15.8696 -15.8696 -15.6645 -15.6645 -5.3600 -5.3600 -4.5625 -4.5625 7.2545 7.2545 7.8771 7.8771 8.1496 8.1496 9.5951 9.5951 10.0111 10.0111 11.0653 11.0653 16.3573 16.3573 16.8524 16.8524 19.0258 19.0258 19.9905 19.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 1264 PWs) bands (ev): -49.1669 -49.1669 -23.4581 -23.4581 -15.8960 -15.8960 -15.6853 -15.6853 -5.1362 -5.1362 -4.6933 -4.6933 6.9113 6.9113 7.6595 7.6595 8.0687 8.0687 10.2458 10.2458 10.4685 10.4685 11.0138 11.0138 16.3182 16.3182 16.8495 16.8495 19.4954 19.4954 19.5934 19.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1267 PWs) bands (ev): -49.1652 -49.1652 -23.4690 -23.4690 -15.9429 -15.9429 -15.6982 -15.6982 -4.9118 -4.9118 -4.7860 -4.7860 6.2664 6.2664 7.9840 7.9840 8.2429 8.2429 10.5867 10.5867 10.7221 10.7221 10.9884 10.9884 16.0531 16.0531 17.0733 17.0733 19.0971 19.0971 19.7185 19.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1266 PWs) bands (ev): -49.1638 -49.1638 -23.4773 -23.4773 -15.9631 -15.9631 -15.7252 -15.7252 -4.9110 -4.9110 -4.6725 -4.6725 6.0269 6.0269 7.9674 7.9674 8.6263 8.6263 10.2324 10.2324 10.5847 10.5847 11.5475 11.5475 16.0694 16.0694 17.1875 17.1875 18.6808 18.6808 19.5441 19.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1264 PWs) bands (ev): -49.1635 -49.1635 -23.4790 -23.4790 -15.9459 -15.9459 -15.7558 -15.7558 -4.9139 -4.9139 -4.6390 -4.6390 6.2704 6.2704 7.6531 7.6531 8.8940 8.8940 9.8171 9.8171 10.5871 10.5871 11.6185 11.6185 16.3087 16.3087 17.1726 17.1726 18.6597 18.6597 19.2454 19.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1262 PWs) bands (ev): -49.1644 -49.1644 -23.4736 -23.4736 -15.9250 -15.9250 -15.7471 -15.7471 -4.9790 -4.9790 -4.6502 -4.6502 6.8596 6.8596 7.4127 7.4127 8.8565 8.8565 9.4974 9.4974 10.7060 10.7060 11.1353 11.1353 16.4185 16.4185 17.0425 17.0425 18.8522 18.8522 19.3328 19.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1260 PWs) bands (ev): -49.1660 -49.1660 -23.4637 -23.4637 -15.9223 -15.9223 -15.6893 -15.6893 -5.1944 -5.1944 -4.5731 -4.5731 7.2734 7.2734 7.7171 7.7171 8.3751 8.3751 9.7624 9.7624 10.2391 10.2391 10.7344 10.7344 16.4092 16.4092 16.8430 16.8430 18.8161 18.8161 19.9313 19.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1260 PWs) bands (ev): -49.1668 -49.1668 -23.4592 -23.4592 -15.9345 -15.9345 -15.6462 -15.6462 -5.3504 -5.3504 -4.4818 -4.4818 7.4885 7.4885 7.9286 7.9286 8.4805 8.4805 9.6151 9.6151 9.9248 9.9248 10.4647 10.4647 16.3880 16.3880 16.6979 16.6979 18.7748 18.7748 20.3533 20.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1260 PWs) bands (ev): -49.1660 -49.1660 -23.4637 -23.4637 -15.9223 -15.9223 -15.6893 -15.6893 -5.1944 -5.1944 -4.5731 -4.5731 7.2734 7.2734 7.7171 7.7171 8.3751 8.3751 9.7624 9.7624 10.2391 10.2391 10.7344 10.7344 16.4092 16.4092 16.8430 16.8430 18.8161 18.8161 19.9313 19.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1262 PWs) bands (ev): -49.1649 -49.1649 -23.4708 -23.4708 -15.9273 -15.9273 -15.7272 -15.7272 -4.9710 -4.9710 -4.6986 -4.6986 6.6922 6.6922 7.5898 7.5898 8.5356 8.5356 9.9774 9.9774 10.7468 10.7468 10.9741 10.9741 16.3916 16.3916 16.9675 16.9675 18.9621 18.9621 19.4362 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1266 PWs) bands (ev): -49.1638 -49.1638 -23.4773 -23.4773 -15.9631 -15.9631 -15.7252 -15.7252 -4.9110 -4.9110 -4.6725 -4.6725 6.0269 6.0269 7.9674 7.9674 8.6263 8.6263 10.2324 10.2324 10.5847 10.5847 11.5475 11.5475 16.0694 16.0694 17.1875 17.1875 18.6808 18.6808 19.5441 19.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 1264 PWs) bands (ev): -49.1634 -49.1634 -23.4798 -23.4798 -15.9830 -15.9830 -15.7175 -15.7175 -4.9461 -4.9461 -4.6033 -4.6033 5.7740 5.7740 8.2490 8.2490 8.6188 8.6188 10.2865 10.2865 10.4896 10.4896 11.7855 11.7855 15.8673 15.8673 17.2740 17.2740 18.4912 18.4912 19.6680 19.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1268 PWs) bands (ev): -49.1667 -49.1667 -23.4598 -23.4598 -15.9056 -15.9056 -15.6843 -15.6843 -5.1743 -5.1743 -4.6384 -4.6384 7.0520 7.0520 7.8391 7.8391 7.9830 7.9830 10.2026 10.2026 10.4988 10.4988 10.6575 10.6575 16.4144 16.4144 16.8022 16.8022 19.0079 19.0079 19.9486 19.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1271 PWs) bands (ev): -49.1683 -49.1683 -23.4500 -23.4500 -15.8696 -15.8696 -15.6645 -15.6645 -5.3600 -5.3600 -4.5625 -4.5625 7.2545 7.2545 7.8771 7.8771 8.1496 8.1496 9.5951 9.5951 10.0111 10.0111 11.0653 11.0653 16.3573 16.3573 16.8524 16.8524 19.0258 19.0258 19.9905 19.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1279 PWs) bands (ev): -49.1689 -49.1689 -23.4462 -23.4462 -15.8503 -15.8503 -15.6622 -15.6622 -5.4320 -5.4320 -4.5298 -4.5298 7.1236 7.1236 8.0414 8.0414 8.6397 8.6397 9.3159 9.3159 9.4559 9.4559 11.2510 11.2510 16.2288 16.2288 17.0137 17.0137 19.0476 19.0476 19.8447 19.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 1262 PWs) bands (ev): -49.1649 -49.1649 -23.4708 -23.4708 -15.9273 -15.9273 -15.7272 -15.7272 -4.9710 -4.9710 -4.6986 -4.6986 6.6922 6.6922 7.5898 7.5898 8.5356 8.5356 9.9774 9.9774 10.7468 10.7468 10.9741 10.9741 16.3916 16.3916 16.9675 16.9675 18.9621 18.9621 19.4362 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1253 PWs) bands (ev): -49.1637 -49.1637 -23.4777 -23.4777 -15.9275 -15.9275 -15.7698 -15.7698 -4.8905 -4.8905 -4.6748 -4.6748 6.7106 6.7106 7.1426 7.1426 9.1347 9.1347 9.5749 9.5749 10.6440 10.6440 11.4963 11.4963 16.5792 16.5792 16.9933 16.9933 18.8329 18.8329 19.0498 19.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1256 PWs) bands (ev): -49.1653 -49.1653 -23.4679 -23.4679 -15.9298 -15.9298 -15.7074 -15.7074 -5.1170 -5.1170 -4.5935 -4.5935 6.9837 6.9837 7.9445 7.9445 8.2320 8.2320 9.8605 9.8605 10.4804 10.4804 10.7445 10.7445 16.3705 16.3705 16.9390 16.9390 18.7993 18.7993 19.7602 19.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1260 PWs) bands (ev): -49.1660 -49.1660 -23.4637 -23.4637 -15.9223 -15.9223 -15.6893 -15.6893 -5.1944 -5.1944 -4.5731 -4.5731 7.2734 7.2734 7.7171 7.7171 8.3751 8.3751 9.7624 9.7624 10.2391 10.2391 10.7344 10.7344 16.4092 16.4092 16.8430 16.8430 18.8161 18.8161 19.9313 19.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1267 PWs) bands (ev): -49.1662 -49.1662 -23.4627 -23.4627 -15.9063 -15.9063 -15.7013 -15.7013 -5.1712 -5.1712 -4.6054 -4.6054 7.0806 7.0806 8.0939 8.0939 8.4370 8.4370 9.2576 9.2576 10.1698 10.1698 11.0447 11.0447 16.2429 16.2429 17.0680 17.0680 18.9372 18.9372 19.6720 19.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1266 PWs) bands (ev): -49.1658 -49.1658 -23.4654 -23.4654 -15.9041 -15.9041 -15.7209 -15.7209 -5.0694 -5.0694 -4.6692 -4.6692 7.1095 7.1095 7.5262 7.5262 8.6309 8.6309 9.4465 9.4465 10.4556 10.4556 11.0706 11.0706 16.3329 16.3329 17.0285 17.0285 19.1433 19.1433 19.3521 19.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1262 PWs) bands (ev): -49.1649 -49.1649 -23.4708 -23.4708 -15.9273 -15.9273 -15.7272 -15.7272 -4.9710 -4.9710 -4.6986 -4.6986 6.6922 6.6922 7.5898 7.5898 8.5356 8.5356 9.9774 9.9774 10.7468 10.7468 10.9741 10.9741 16.3916 16.3916 16.9675 16.9675 18.9621 18.9621 19.4362 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1265 PWs) bands (ev): -49.1640 -49.1640 -23.4763 -23.4763 -15.9490 -15.9490 -15.7353 -15.7353 -4.9412 -4.9412 -4.6550 -4.6550 6.2584 6.2584 7.9951 7.9951 8.4941 8.4941 10.0092 10.0092 10.6104 10.6104 11.4014 11.4014 16.1878 16.1878 17.1776 17.1776 18.7461 18.7461 19.4002 19.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1264 PWs) bands (ev): -49.1635 -49.1635 -23.4790 -23.4790 -15.9459 -15.9459 -15.7558 -15.7558 -4.9139 -4.9139 -4.6390 -4.6390 6.2704 6.2704 7.6531 7.6531 8.8940 8.8940 9.8171 9.8171 10.5871 10.5871 11.6185 11.6185 16.3087 16.3087 17.1726 17.1726 18.6597 18.6597 19.2454 19.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1253 PWs) bands (ev): -49.1637 -49.1637 -23.4777 -23.4777 -15.9275 -15.9275 -15.7698 -15.7698 -4.8905 -4.8905 -4.6748 -4.6748 6.7106 6.7106 7.1426 7.1426 9.1347 9.1347 9.5749 9.5749 10.6440 10.6440 11.4963 11.4963 16.5792 16.5792 16.9933 16.9933 18.8329 18.8329 19.0498 19.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1262 PWs) bands (ev): -49.1644 -49.1644 -23.4736 -23.4736 -15.9250 -15.9250 -15.7471 -15.7471 -4.9790 -4.9790 -4.6502 -4.6502 6.8596 6.8596 7.4127 7.4127 8.8565 8.8565 9.4974 9.4974 10.7060 10.7060 11.1353 11.1353 16.4185 16.4185 17.0425 17.0425 18.8522 18.8522 19.3328 19.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1276 PWs) bands (ev): -49.1644 -49.1644 -23.4739 -23.4739 -15.9256 -15.9256 -15.7469 -15.7469 -4.9805 -4.9805 -4.6486 -4.6486 6.6497 6.6497 7.8413 7.8413 8.7532 8.7532 9.3053 9.3053 10.6861 10.6861 11.2373 11.2373 16.2413 16.2413 17.2082 17.2082 18.9272 18.9272 19.2398 19.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1262 PWs) bands (ev): -49.1644 -49.1644 -23.4736 -23.4736 -15.9250 -15.9250 -15.7471 -15.7471 -4.9790 -4.9790 -4.6502 -4.6502 6.8596 6.8596 7.4127 7.4127 8.8565 8.8565 9.4974 9.4974 10.7060 10.7060 11.1353 11.1353 16.4185 16.4185 17.0425 17.0425 18.8522 18.8522 19.3328 19.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0934 ev ! total energy = -190.47276282 Ry Harris-Foulkes estimate = -190.47276283 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.66907415 Ry hartree contribution = 28.29968177 Ry xc contribution = -56.63663456 Ry ewald contribution = -134.46673588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file HfO2.save init_run : 0.79s CPU 0.86s WALL ( 1 calls) electrons : 34.21s CPU 35.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 29.80s CPU 30.88s WALL ( 13 calls) sum_band : 4.12s CPU 4.29s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.03s WALL ( 14 calls) newd : 0.24s CPU 0.25s WALL ( 14 calls) mix_rho : 0.00s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 2295 calls) cegterg : 29.04s CPU 29.87s WALL ( 1105 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.27s WALL ( 1105 calls) addusdens : 0.12s CPU 0.12s WALL ( 13 calls) Called by *egterg: h_psi : 13.61s CPU 14.06s WALL ( 4949 calls) s_psi : 0.66s CPU 0.58s WALL ( 4949 calls) g_psi : 0.02s CPU 0.03s WALL ( 3759 calls) cdiaghg : 13.34s CPU 13.70s WALL ( 4864 calls) cegterg:over : 0.72s CPU 0.73s WALL ( 3759 calls) cegterg:upda : 0.58s CPU 0.53s WALL ( 3759 calls) cegterg:last : 0.16s CPU 0.23s WALL ( 1106 calls) cdiaghg:chol : 0.69s CPU 0.69s WALL ( 4864 calls) cdiaghg:inve : 0.18s CPU 0.20s WALL ( 4864 calls) cdiaghg:para : 0.89s CPU 0.89s WALL ( 9728 calls) Called by h_psi: h_psi:vloc : 12.13s CPU 12.60s WALL ( 4949 calls) h_psi:vnl : 1.47s CPU 1.44s WALL ( 4949 calls) add_vuspsi : 0.72s CPU 0.76s WALL ( 4949 calls) General routines calbec : 0.89s CPU 0.87s WALL ( 6054 calls) fft : 0.06s CPU 0.06s WALL ( 418 calls) ffts : 0.00s CPU 0.01s WALL ( 108 calls) fftw : 13.43s CPU 13.85s WALL ( 440400 calls) interpolate : 0.01s CPU 0.02s WALL ( 108 calls) Parallel routines fft_scatter : 8.38s CPU 8.73s WALL ( 440926 calls) PWSCF : 37.73s CPU 43.52s WALL This run was terminated on: 19:27:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=