Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 5 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 27 16 5 565 250 43 Max 28 17 6 568 260 48 Sum 979 583 187 20395 9185 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.6545 a.u. unit-cell volume = 208.3649 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 6.654466 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9185 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 72, 20) NL pseudopotentials 0.05 Mb ( 36, 82) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 566) G-vector shells 0.00 Mb ( 195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 72, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.05 Mb ( 82, 2, 20) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 11.99547, renormalised to 12.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 4.4 secs total energy = -42.00017999 Ry Harris-Foulkes estimate = -42.23941996 Ry estimated scf accuracy < 0.30423428 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.5 secs total energy = -41.99568472 Ry Harris-Foulkes estimate = -42.39303623 Ry estimated scf accuracy < 1.05321830 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.3 secs total energy = -42.15034978 Ry Harris-Foulkes estimate = -42.15314944 Ry estimated scf accuracy < 0.00792323 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 4.1 total cpu time spent up to now is 10.9 secs total energy = -42.17593895 Ry Harris-Foulkes estimate = -42.17993983 Ry estimated scf accuracy < 0.01333656 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 12.3 secs total energy = -42.17599822 Ry Harris-Foulkes estimate = -42.17691106 Ry estimated scf accuracy < 0.00184743 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs total energy = -42.17694832 Ry Harris-Foulkes estimate = -42.17726699 Ry estimated scf accuracy < 0.00127087 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -42.17697698 Ry Harris-Foulkes estimate = -42.17702625 Ry estimated scf accuracy < 0.00024155 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 2.4 total cpu time spent up to now is 17.4 secs total energy = -42.17702239 Ry Harris-Foulkes estimate = -42.17701673 Ry estimated scf accuracy < 0.00001587 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.4 total cpu time spent up to now is 18.9 secs total energy = -42.17701471 Ry Harris-Foulkes estimate = -42.17702416 Ry estimated scf accuracy < 0.00004513 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -42.17701485 Ry Harris-Foulkes estimate = -42.17701662 Ry estimated scf accuracy < 0.00001235 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.2 total cpu time spent up to now is 21.7 secs total energy = -42.17701539 Ry Harris-Foulkes estimate = -42.17701540 Ry estimated scf accuracy < 0.00000428 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -42.17701531 Ry Harris-Foulkes estimate = -42.17701550 Ry estimated scf accuracy < 0.00000389 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 24.4 secs total energy = -42.17701585 Ry Harris-Foulkes estimate = -42.17701536 Ry estimated scf accuracy < 0.00000280 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 25.8 secs total energy = -42.17701384 Ry Harris-Foulkes estimate = -42.17701592 Ry estimated scf accuracy < 0.00000514 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.9 total cpu time spent up to now is 27.4 secs total energy = -42.17701478 Ry Harris-Foulkes estimate = -42.17701480 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.8 total cpu time spent up to now is 29.9 secs total energy = -42.17701492 Ry Harris-Foulkes estimate = -42.17701493 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -10.5643 -10.5643 4.2993 4.2993 4.6855 4.6855 4.7149 4.7149 4.7149 4.7149 13.8349 13.8349 13.8827 13.8827 13.8827 13.8827 18.6126 18.6126 18.6126 18.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1137 PWs) bands (ev): -10.4983 -10.4983 3.2037 3.2037 4.6442 4.6442 4.6641 4.6641 5.7960 5.7960 13.4216 13.4216 13.9838 13.9838 14.0146 14.0146 17.4540 17.4540 17.4613 17.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1128 PWs) bands (ev): -10.3247 -10.3247 2.0622 2.0622 4.5220 4.5220 4.5423 4.5423 6.8818 6.8818 12.5986 12.5986 14.0722 14.0722 14.0994 14.0994 16.8932 16.8932 16.9071 16.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1149 PWs) bands (ev): -10.1147 -10.1147 1.1778 1.1778 4.3936 4.3936 4.4142 4.4142 7.5965 7.5965 11.9834 11.9834 13.7651 13.7651 13.7870 13.7870 17.4348 17.4348 17.4571 17.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1143 PWs) bands (ev): -9.9694 -9.9694 0.6870 0.6870 4.3150 4.3150 4.3359 4.3359 7.8942 7.8942 11.7143 11.7143 13.4732 13.4732 13.4931 13.4931 18.2268 18.2268 18.2551 18.2551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1137 PWs) bands (ev): -10.4983 -10.4983 3.2037 3.2037 4.6442 4.6442 4.6641 4.6641 5.7960 5.7960 13.4216 13.4216 13.9838 13.9838 14.0146 14.0146 17.4540 17.4540 17.4613 17.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1151 PWs) bands (ev): -10.4765 -10.4765 3.1034 3.1034 4.5232 4.5232 4.5406 4.5406 6.1151 6.1151 13.3497 13.3497 14.0100 14.0100 14.0362 14.0362 16.0106 16.0106 18.8767 18.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1136 PWs) bands (ev): -10.3391 -10.3391 2.2868 2.2868 4.3579 4.3579 4.3887 4.3887 7.0400 7.0400 12.7347 12.7347 13.8900 13.8900 14.1614 14.1614 15.2971 15.2971 18.4362 18.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1129 PWs) bands (ev): -10.1409 -10.1409 1.4615 1.4615 4.1658 4.1658 4.2257 4.2257 7.8849 7.8849 12.0541 12.0541 13.3074 13.3074 14.0566 14.0566 15.9703 15.9703 18.4602 18.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1137 PWs) bands (ev): -9.9724 -9.9724 0.9104 0.9104 3.9291 3.9291 4.1796 4.1796 8.3974 8.3974 11.5202 11.5202 13.1405 13.1405 13.8023 13.8023 16.8973 16.8973 18.6933 18.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1132 PWs) bands (ev): -9.9227 -9.9227 0.7665 0.7665 3.7828 3.7828 4.2399 4.2399 8.5426 8.5426 11.3660 11.3660 13.1229 13.1229 13.7073 13.7073 17.7272 17.7272 18.1526 18.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1135 PWs) bands (ev): -10.0204 -10.0204 1.0612 1.0612 3.7970 3.7970 4.3815 4.3815 8.3021 8.3021 11.6876 11.6876 13.0895 13.0895 13.9319 13.9319 16.9074 16.9074 18.1319 18.1319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1131 PWs) bands (ev): -10.2102 -10.2102 1.7088 1.7088 3.9894 3.9894 4.5473 4.5473 7.6273 7.6273 12.3569 12.3569 13.2529 13.2529 14.4347 14.4347 15.7681 15.7681 17.8629 17.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1929 0.1929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 1153 PWs) bands (ev): -10.3964 -10.3964 2.5305 2.5305 4.3259 4.3259 4.6594 4.6594 6.6387 6.6387 13.0118 13.0118 13.7353 13.7353 14.3378 14.3378 16.0324 16.0324 17.5496 17.5496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1128 PWs) bands (ev): -10.3247 -10.3247 2.0622 2.0622 4.5220 4.5220 4.5423 4.5423 6.8818 6.8818 12.5986 12.5986 14.0722 14.0722 14.0994 14.0994 16.8932 16.8932 16.9071 16.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1136 PWs) bands (ev): -10.3391 -10.3391 2.2868 2.2868 4.3579 4.3579 4.3887 4.3887 7.0400 7.0400 12.7347 12.7347 13.8900 13.8900 14.1614 14.1614 15.2971 15.2971 18.4362 18.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1130 PWs) bands (ev): -10.2475 -10.2475 2.0703 2.0703 4.1245 4.1245 4.1372 4.1372 7.6039 7.6039 12.3312 12.3312 13.5385 13.5385 14.4173 14.4173 14.4343 14.4343 19.6475 19.6475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6122 0.6122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1137 PWs) bands (ev): -10.0869 -10.0869 1.5993 1.5993 3.8276 3.8276 3.9538 3.9538 8.2383 8.2383 11.9230 11.9230 12.6197 12.6197 14.5484 14.5484 14.9951 14.9951 19.7592 19.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1136 PWs) bands (ev): -9.9288 -9.9288 1.2425 1.2425 3.3393 3.3393 3.8973 3.8973 8.8633 8.8633 11.4243 11.4243 12.5261 12.5261 14.4438 14.4438 15.5163 15.5163 19.5350 19.5350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1136 PWs) bands (ev): -9.8525 -9.8525 1.1418 1.1418 2.9035 2.9035 3.9802 3.9802 9.4214 9.4214 10.8847 10.8847 12.7911 12.7911 14.3162 14.3162 16.0354 16.0354 18.5625 18.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1136 PWs) bands (ev): -9.8992 -9.8992 1.2496 1.2496 2.8201 2.8201 4.1726 4.1726 9.5299 9.5299 10.8976 10.8976 12.6094 12.6094 14.3692 14.3692 17.0659 17.0659 17.0838 17.0838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1131 PWs) bands (ev): -10.0430 -10.0430 1.4364 1.4364 3.2476 3.2476 4.3981 4.3981 8.7169 8.7169 11.8426 11.8426 12.4146 12.4146 14.6500 14.6500 15.7554 15.7554 18.0243 18.0243 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 1131 PWs) bands (ev): -10.2102 -10.2102 1.7088 1.7088 3.9894 3.9894 4.5473 4.5473 7.6273 7.6273 12.3569 12.3569 13.2529 13.2529 14.4347 14.4347 15.7681 15.7681 17.8629 17.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1929 0.1929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1149 PWs) bands (ev): -10.1147 -10.1147 1.1778 1.1778 4.3936 4.3936 4.4142 4.4142 7.5965 7.5965 11.9834 11.9834 13.7651 13.7651 13.7870 13.7870 17.4348 17.4348 17.4571 17.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1129 PWs) bands (ev): -10.1409 -10.1409 1.4615 1.4615 4.1658 4.1658 4.2257 4.2257 7.8849 7.8849 12.0541 12.0541 13.3074 13.3074 14.0566 14.0566 15.9703 15.9703 18.4602 18.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 1137 PWs) bands (ev): -10.0869 -10.0869 1.5993 1.5993 3.8276 3.8276 3.9538 3.9538 8.2383 8.2383 11.9230 11.9230 12.6197 12.6197 14.5484 14.5484 14.9951 14.9951 19.7592 19.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1118 PWs) bands (ev): -9.9751 -9.9751 1.4266 1.4266 3.7218 3.7218 3.7306 3.7306 8.1900 8.1900 11.4403 11.4403 12.6050 12.6050 14.9147 14.9147 14.9247 14.9247 20.6052 20.6052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1129 PWs) bands (ev): -9.8565 -9.8565 1.2805 1.2805 3.3143 3.3143 3.6300 3.6300 8.3356 8.3356 11.3372 11.3372 12.6153 12.6153 15.0122 15.0122 15.0596 15.0596 20.4998 20.4998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1136 PWs) bands (ev): -9.7891 -9.7891 1.4314 1.4314 2.5424 2.5424 3.6956 3.6956 8.8682 8.8682 11.4098 11.4098 12.7856 12.7856 14.8067 14.8067 14.9060 14.9060 19.6534 19.6534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1141 PWs) bands (ev): -9.8068 -9.8068 1.7428 1.7428 1.9950 1.9950 3.9017 3.9017 9.6310 9.6310 10.9445 10.9445 12.7090 12.7090 14.7044 14.7044 15.4954 15.4954 18.1186 18.1186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1136 PWs) bands (ev): -9.8992 -9.8992 1.2496 1.2496 2.8201 2.8201 4.1726 4.1726 9.5299 9.5299 10.8976 10.8976 12.6094 12.6094 14.3692 14.3692 17.0659 17.0659 17.0838 17.0838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1135 PWs) bands (ev): -10.0204 -10.0204 1.0612 1.0612 3.7970 3.7970 4.3815 4.3815 8.3021 8.3021 11.6876 11.6876 13.0895 13.0895 13.9319 13.9319 16.9074 16.9074 18.1319 18.1319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1143 PWs) bands (ev): -9.9694 -9.9694 0.6870 0.6870 4.3150 4.3150 4.3359 4.3359 7.8942 7.8942 11.7143 11.7143 13.4732 13.4732 13.4931 13.4931 18.2268 18.2268 18.2551 18.2551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1137 PWs) bands (ev): -9.9724 -9.9724 0.9104 0.9104 3.9291 3.9291 4.1796 4.1796 8.3974 8.3974 11.5202 11.5202 13.1405 13.1405 13.8023 13.8023 16.8973 16.8973 18.6933 18.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1136 PWs) bands (ev): -9.9288 -9.9288 1.2425 1.2425 3.3393 3.3393 3.8973 3.8973 8.8633 8.8633 11.4243 11.4243 12.5261 12.5261 14.4438 14.4438 15.5163 15.5163 19.5350 19.5350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1129 PWs) bands (ev): -9.8565 -9.8565 1.2805 1.2805 3.3143 3.3143 3.6300 3.6300 8.3356 8.3356 11.3372 11.3372 12.6153 12.6153 15.0122 15.0122 15.0596 15.0596 20.4998 20.4998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1138 PWs) bands (ev): -9.7899 -9.7899 1.1432 1.1432 3.4819 3.4819 3.4885 3.4885 7.8306 7.8306 10.9481 10.9481 13.0974 13.0974 15.2741 15.2741 15.2810 15.2810 19.5999 19.5999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1134 PWs) bands (ev): -9.7631 -9.7631 1.2148 1.2148 3.0944 3.0944 3.5096 3.5096 8.0920 8.0920 11.1247 11.1247 13.1591 13.1591 14.9200 14.9200 15.2331 15.2331 20.0992 20.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1136 PWs) bands (ev): -9.7891 -9.7891 1.4314 1.4314 2.5424 2.5424 3.6956 3.6956 8.8682 8.8682 11.4098 11.4098 12.7856 12.7856 14.8067 14.8067 14.9060 14.9060 19.6534 19.6534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1136 PWs) bands (ev): -9.8525 -9.8525 1.1418 1.1418 2.9035 2.9035 3.9802 3.9802 9.4214 9.4214 10.8847 10.8847 12.7911 12.7911 14.3162 14.3162 16.0354 16.0354 18.5625 18.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1132 PWs) bands (ev): -9.9227 -9.9227 0.7665 0.7665 3.7828 3.7828 4.2399 4.2399 8.5426 8.5426 11.3660 11.3660 13.1229 13.1229 13.7073 13.7073 17.7272 17.7272 18.1526 18.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1136 PWs) bands (ev): -10.3391 -10.3391 2.2868 2.2868 4.3579 4.3579 4.3887 4.3887 7.0400 7.0400 12.7347 12.7347 13.8900 13.8900 14.1614 14.1614 15.2971 15.2971 18.4362 18.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1153 PWs) bands (ev): -10.3964 -10.3964 2.5305 2.5305 4.3259 4.3259 4.6594 4.6594 6.6387 6.6387 13.0118 13.0118 13.7353 13.7353 14.3378 14.3378 16.0324 16.0324 17.5496 17.5496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1124 PWs) bands (ev): -10.1895 -10.1895 1.7942 1.7942 3.8554 3.8554 4.3363 4.3363 7.8906 7.8906 12.3872 12.3872 12.8593 12.8593 14.8077 14.8077 14.8351 14.8351 18.6784 18.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1138 PWs) bands (ev): -10.0108 -10.0108 1.3340 1.3340 3.4190 3.4190 4.1673 4.1673 8.7535 8.7535 11.6641 11.6641 12.5071 12.5071 14.3774 14.3774 15.8260 15.8260 18.6342 18.6342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 1133 PWs) bands (ev): -9.8888 -9.8888 1.0600 1.0600 3.1843 3.1843 4.0198 4.0198 9.3332 9.3332 10.9511 10.9511 12.7719 12.7719 14.0872 14.0872 16.7172 16.7172 18.1172 18.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1129 PWs) bands (ev): -10.1409 -10.1409 1.4615 1.4615 4.1658 4.1658 4.2257 4.2257 7.8849 7.8849 12.0541 12.0541 13.3074 13.3074 14.0566 14.0566 15.9703 15.9703 18.4602 18.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1131 PWs) bands (ev): -10.2102 -10.2102 1.7088 1.7088 3.9894 3.9894 4.5473 4.5473 7.6273 7.6273 12.3569 12.3569 13.2529 13.2529 14.4347 14.4347 15.7681 15.7681 17.8629 17.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1929 0.1929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1124 PWs) bands (ev): -10.1895 -10.1895 1.7942 1.7942 3.8554 3.8554 4.3363 4.3363 7.8906 7.8906 12.3872 12.3872 12.8593 12.8593 14.8077 14.8077 14.8351 14.8351 18.6784 18.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1137 PWs) bands (ev): -10.0869 -10.0869 1.5993 1.5993 3.8276 3.8276 3.9538 3.9538 8.2383 8.2383 11.9230 11.9230 12.6197 12.6197 14.5484 14.5484 14.9951 14.9951 19.7592 19.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1141 PWs) bands (ev): -9.9466 -9.9466 1.3949 1.3949 3.3865 3.3865 3.7723 3.7723 8.7071 8.7071 11.7719 11.7719 12.0922 12.0922 14.6151 14.6151 15.3278 15.3278 19.7722 19.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1128 PWs) bands (ev): -9.8343 -9.8343 1.3820 1.3820 2.8220 2.8220 3.6064 3.6064 9.3282 9.3282 11.3937 11.3937 12.3019 12.3019 14.1921 14.1921 15.9146 15.9146 18.9498 18.9498 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 0.9317 0.9317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1129 PWs) bands (ev): -9.8067 -9.8067 1.5206 1.5206 2.3826 2.3826 3.6733 3.6733 10.0285 10.0285 10.7398 10.7398 12.6236 12.6236 13.9903 13.9903 16.4780 16.4780 17.8526 17.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1130 PWs) bands (ev): -9.8780 -9.8780 1.4250 1.4250 2.6644 2.6644 3.9173 3.9173 9.8428 9.8428 10.8674 10.8674 12.3389 12.3389 14.3201 14.3201 16.5522 16.5522 17.6182 17.6182 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 0.4739 0.4739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1138 PWs) bands (ev): -10.0108 -10.0108 1.3340 1.3340 3.4190 3.4190 4.1673 4.1673 8.7535 8.7535 11.6641 11.6641 12.5071 12.5071 14.3774 14.3774 15.8260 15.8260 18.6342 18.6342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 1137 PWs) bands (ev): -9.9724 -9.9724 0.9104 0.9104 3.9291 3.9291 4.1796 4.1796 8.3974 8.3974 11.5202 11.5202 13.1405 13.1405 13.8023 13.8023 16.8973 16.8973 18.6933 18.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1135 PWs) bands (ev): -10.0204 -10.0204 1.0612 1.0612 3.7970 3.7970 4.3815 4.3815 8.3021 8.3021 11.6876 11.6876 13.0895 13.0895 13.9319 13.9319 16.9074 16.9074 18.1319 18.1319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1138 PWs) bands (ev): -10.0108 -10.0108 1.3340 1.3340 3.4190 3.4190 4.1673 4.1673 8.7535 8.7535 11.6641 11.6641 12.5071 12.5071 14.3774 14.3774 15.8260 15.8260 18.6342 18.6342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 1141 PWs) bands (ev): -9.9466 -9.9466 1.3949 1.3949 3.3865 3.3865 3.7723 3.7723 8.7071 8.7071 11.7719 11.7719 12.0922 12.0922 14.6151 14.6151 15.3278 15.3278 19.7722 19.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1129 PWs) bands (ev): -9.8565 -9.8565 1.2805 1.2805 3.3143 3.3143 3.6300 3.6300 8.3356 8.3356 11.3372 11.3372 12.6153 12.6153 15.0122 15.0122 15.0596 15.0596 20.4998 20.4998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1133 PWs) bands (ev): -9.7838 -9.7838 1.3147 1.3147 3.1095 3.1095 3.3113 3.3113 8.5204 8.5204 11.4039 11.4039 12.8020 12.8020 14.2756 14.2756 15.6749 15.6749 20.2518 20.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1140 PWs) bands (ev): -9.7645 -9.7645 1.6151 1.6151 2.4103 2.4103 3.3637 3.3637 9.1984 9.1984 11.6129 11.6129 12.8682 12.8682 13.4547 13.4547 16.0380 16.0380 19.0954 19.0954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1129 PWs) bands (ev): -9.8067 -9.8067 1.5206 1.5206 2.3826 2.3826 3.6733 3.6733 10.0285 10.0285 10.7398 10.7398 12.6236 12.6236 13.9903 13.9903 16.4780 16.4780 17.8526 17.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1133 PWs) bands (ev): -9.8888 -9.8888 1.0600 1.0600 3.1843 3.1843 4.0198 4.0198 9.3332 9.3332 10.9511 10.9511 12.7719 12.7719 14.0872 14.0872 16.7172 16.7172 18.1172 18.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1132 PWs) bands (ev): -9.9227 -9.9227 0.7665 0.7665 3.7828 3.7828 4.2399 4.2399 8.5426 8.5426 11.3660 11.3660 13.1229 13.1229 13.7073 13.7073 17.7272 17.7272 18.1526 18.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1133 PWs) bands (ev): -9.8888 -9.8888 1.0600 1.0600 3.1843 3.1843 4.0198 4.0198 9.3332 9.3332 10.9511 10.9511 12.7719 12.7719 14.0872 14.0872 16.7172 16.7172 18.1172 18.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1128 PWs) bands (ev): -9.8343 -9.8343 1.3820 1.3820 2.8220 2.8220 3.6064 3.6064 9.3282 9.3282 11.3937 11.3937 12.3019 12.3019 14.1921 14.1921 15.9146 15.9146 18.9498 18.9498 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 0.9317 0.9317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1133 PWs) bands (ev): -9.7838 -9.7838 1.3147 1.3147 3.1095 3.1095 3.3113 3.3113 8.5204 8.5204 11.4039 11.4039 12.8020 12.8020 14.2756 14.2756 15.6749 15.6749 20.2518 20.2519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 1134 PWs) bands (ev): -9.7631 -9.7631 1.2148 1.2148 3.0944 3.0944 3.5096 3.5096 8.0920 8.0920 11.1247 11.1247 13.1591 13.1591 14.9200 14.9200 15.2331 15.2331 20.0992 20.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1136 PWs) bands (ev): -9.9288 -9.9288 1.2425 1.2425 3.3393 3.3393 3.8973 3.8973 8.8633 8.8633 11.4243 11.4243 12.5261 12.5261 14.4438 14.4438 15.5163 15.5163 19.5350 19.5350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1138 PWs) bands (ev): -10.0108 -10.0108 1.3340 1.3340 3.4190 3.4190 4.1673 4.1673 8.7535 8.7535 11.6641 11.6641 12.5071 12.5071 14.3774 14.3774 15.8260 15.8260 18.6342 18.6342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1131 PWs) bands (ev): -10.0430 -10.0430 1.4364 1.4364 3.2476 3.2476 4.3981 4.3981 8.7169 8.7169 11.8426 11.8426 12.4146 12.4146 14.6500 14.6500 15.7554 15.7554 18.0243 18.0243 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 1128 PWs) bands (ev): -9.8343 -9.8343 1.3820 1.3820 2.8220 2.8220 3.6064 3.6064 9.3282 9.3282 11.3937 11.3937 12.3019 12.3019 14.1921 14.1921 15.9146 15.9146 18.9498 18.9498 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 0.9317 0.9317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1141 PWs) bands (ev): -9.7719 -9.7719 1.7780 1.7780 2.3273 2.3273 3.1715 3.1715 9.8948 9.8948 11.6511 11.6511 12.2515 12.2515 13.2365 13.2365 16.9758 16.9758 17.9171 17.9171 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1136 PWs) bands (ev): -9.8525 -9.8525 1.1418 1.1418 2.9035 2.9035 3.9802 3.9802 9.4214 9.4214 10.8847 10.8847 12.7911 12.7911 14.3162 14.3162 16.0354 16.0354 18.5625 18.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1133 PWs) bands (ev): -9.8888 -9.8888 1.0600 1.0600 3.1843 3.1843 4.0198 4.0198 9.3332 9.3332 10.9511 10.9511 12.7719 12.7719 14.0872 14.0872 16.7172 16.7172 18.1172 18.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1136 PWs) bands (ev): -9.8992 -9.8992 1.2496 1.2496 2.8201 2.8201 4.1726 4.1726 9.5299 9.5299 10.8976 10.8976 12.6094 12.6094 14.3692 14.3692 17.0659 17.0659 17.0838 17.0838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1130 PWs) bands (ev): -9.8780 -9.8780 1.4250 1.4250 2.6644 2.6644 3.9173 3.9173 9.8428 9.8428 10.8674 10.8674 12.3389 12.3389 14.3201 14.3201 16.5522 16.5522 17.6182 17.6182 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 0.4739 0.4739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1128 PWs) bands (ev): -9.8343 -9.8343 1.3820 1.3820 2.8220 2.8220 3.6064 3.6064 9.3282 9.3282 11.3937 11.3937 12.3019 12.3019 14.1921 14.1921 15.9146 15.9146 18.9498 18.9498 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 0.9317 0.9317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1136 PWs) bands (ev): -9.7891 -9.7891 1.4314 1.4314 2.5424 2.5424 3.6956 3.6956 8.8682 8.8682 11.4098 11.4098 12.7856 12.7856 14.8067 14.8067 14.9060 14.9060 19.6534 19.6534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1140 PWs) bands (ev): -9.7645 -9.7645 1.6151 1.6151 2.4103 2.4103 3.3637 3.3637 9.1984 9.1984 11.6129 11.6129 12.8682 12.8682 13.4547 13.4547 16.0380 16.0380 19.0954 19.0954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1141 PWs) bands (ev): -9.7719 -9.7719 1.7780 1.7780 2.3273 2.3273 3.1715 3.1715 9.8948 9.8948 11.6511 11.6511 12.2515 12.2515 13.2365 13.2365 16.9758 16.9758 17.9171 17.9171 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1129 PWs) bands (ev): -9.8067 -9.8067 1.5206 1.5206 2.3826 2.3826 3.6733 3.6733 10.0285 10.0285 10.7398 10.7398 12.6236 12.6236 13.9903 13.9903 16.4780 16.4780 17.8526 17.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1141 PWs) bands (ev): -9.8068 -9.8068 1.7428 1.7428 1.9950 1.9950 3.9017 3.9017 9.6310 9.6310 10.9445 10.9445 12.7090 12.7090 14.7044 14.7044 15.4954 15.4954 18.1186 18.1186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1129 PWs) bands (ev): -9.8067 -9.8067 1.5206 1.5206 2.3826 2.3826 3.6733 3.6733 10.0285 10.0285 10.7398 10.7398 12.6236 12.6236 13.9903 13.9903 16.4780 16.4780 17.8526 17.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3374 ev ! total energy = -42.17701493 Ry Harris-Foulkes estimate = -42.17701493 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -6.19796543 Ry hartree contribution = 11.53563263 Ry xc contribution = -12.98657150 Ry ewald contribution = -34.52797962 Ry smearing contrib. (-TS) = -0.00013100 Ry convergence has been achieved in 17 iterations Writing output data file Al2O.save init_run : 0.65s CPU 0.71s WALL ( 1 calls) electrons : 28.23s CPU 29.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.00s CPU 22.91s WALL ( 17 calls) sum_band : 5.72s CPU 5.82s WALL ( 17 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 18 calls) v_h : 0.01s CPU 0.00s WALL ( 18 calls) v_xc : 0.03s CPU 0.04s WALL ( 18 calls) newd : 0.44s CPU 0.45s WALL ( 18 calls) mix_rho : 0.02s CPU 0.02s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 2975 calls) cegterg : 20.81s CPU 21.37s WALL ( 1445 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.92s WALL ( 1445 calls) addusdens : 0.14s CPU 0.13s WALL ( 17 calls) Called by *egterg: h_psi : 12.22s CPU 12.56s WALL ( 4472 calls) s_psi : 0.58s CPU 0.66s WALL ( 4472 calls) g_psi : 0.02s CPU 0.02s WALL ( 2942 calls) cdiaghg : 7.00s CPU 7.18s WALL ( 4387 calls) cegterg:over : 0.36s CPU 0.41s WALL ( 2942 calls) cegterg:upda : 0.34s CPU 0.33s WALL ( 2942 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 1449 calls) cdiaghg:chol : 0.52s CPU 0.43s WALL ( 4387 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 4387 calls) cdiaghg:para : 0.59s CPU 0.56s WALL ( 8774 calls) Called by h_psi: h_psi:vloc : 10.74s CPU 11.00s WALL ( 4472 calls) h_psi:vnl : 1.46s CPU 1.54s WALL ( 4472 calls) add_vuspsi : 0.88s CPU 0.88s WALL ( 4472 calls) General routines calbec : 0.77s CPU 0.88s WALL ( 5917 calls) fft : 0.07s CPU 0.08s WALL ( 542 calls) ffts : 0.00s CPU 0.01s WALL ( 140 calls) fftw : 12.08s CPU 12.39s WALL ( 338404 calls) interpolate : 0.02s CPU 0.03s WALL ( 140 calls) Parallel routines fft_scatter : 6.62s CPU 6.68s WALL ( 339086 calls) PWSCF : 30.98s CPU 34.15s WALL This run was terminated on: 18:30:39 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=