Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:45:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 10 3 338 143 27 Max 18 11 4 343 159 31 Sum 847 499 163 16361 7239 1363 bravais-lattice index = 14 lattice parameter (alat) = 6.1681 a.u. unit-cell volume = 165.9334 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.168075 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: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7239 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 42, 26) NL pseudopotentials 0.02 Mb ( 21, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 339) G-vector shells 0.00 Mb ( 142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 42, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99658, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 54.5 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 63.4 secs total energy = -180.73718792 Ry Harris-Foulkes estimate = -180.88883947 Ry estimated scf accuracy < 0.36939412 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 1.3 total cpu time spent up to now is 67.0 secs total energy = -180.78366578 Ry Harris-Foulkes estimate = -180.78902882 Ry estimated scf accuracy < 0.01817249 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 72.4 secs total energy = -180.79387188 Ry Harris-Foulkes estimate = -180.79757635 Ry estimated scf accuracy < 0.00939721 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -180.79298664 Ry Harris-Foulkes estimate = -180.79800638 Ry estimated scf accuracy < 0.00839986 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.0 total cpu time spent up to now is 80.6 secs total energy = -180.79530868 Ry Harris-Foulkes estimate = -180.79736992 Ry estimated scf accuracy < 0.00525022 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 83.6 secs total energy = -180.79595069 Ry Harris-Foulkes estimate = -180.79600273 Ry estimated scf accuracy < 0.00016071 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-07, avg # of iterations = 3.1 total cpu time spent up to now is 88.7 secs total energy = -180.79615809 Ry Harris-Foulkes estimate = -180.79616755 Ry estimated scf accuracy < 0.00006300 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -180.79615346 Ry Harris-Foulkes estimate = -180.79615878 Ry estimated scf accuracy < 0.00003674 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 94.7 secs total energy = -180.79614775 Ry Harris-Foulkes estimate = -180.79615440 Ry estimated scf accuracy < 0.00001469 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.8 secs total energy = -180.79615168 Ry Harris-Foulkes estimate = -180.79615211 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.8 secs total energy = -180.79615200 Ry Harris-Foulkes estimate = -180.79615202 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 1.9 total cpu time spent up to now is 106.2 secs total energy = -180.79615194 Ry Harris-Foulkes estimate = -180.79615201 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 109.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -11.0334 -11.0334 1.1439 1.1439 1.1439 1.1439 1.2998 1.2998 2.4330 2.4330 2.4330 2.4330 6.7860 6.7860 6.7860 6.7860 6.8214 6.8214 7.4232 7.4232 19.8631 19.8631 20.1399 20.1399 20.1399 20.1399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 914 PWs) bands (ev): -10.9617 -10.9617 1.1132 1.1132 1.1582 1.1907 1.3149 1.3149 2.4083 2.4188 2.4188 2.4593 5.9323 5.9323 6.6862 6.7098 6.7242 6.7242 8.3716 8.3716 19.0468 19.0468 20.0640 20.0640 20.2346 20.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 914 PWs) bands (ev): -10.7755 -10.7755 1.0459 1.0459 1.2176 1.2726 1.3966 1.3966 2.3957 2.3957 2.4099 2.4960 4.8196 4.8196 6.4543 6.4929 6.5051 6.5051 9.6792 9.6792 17.3113 17.3113 20.1356 20.1356 20.2999 20.3006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 896 PWs) bands (ev): -10.5548 -10.5548 1.0957 1.0957 1.2824 1.3344 1.4914 1.4914 2.3931 2.3931 2.4675 2.5503 3.7294 3.7294 6.1925 6.2298 6.2498 6.2498 10.9846 10.9846 15.7907 15.7907 19.9587 19.9587 20.0936 20.0961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 899 PWs) bands (ev): -10.4053 -10.4053 1.3110 1.3110 1.3270 1.3479 1.5417 1.5417 2.3805 2.3805 2.5525 2.5868 2.9305 2.9305 6.0243 6.0402 6.0766 6.0766 11.9762 11.9762 14.7766 14.7766 19.7432 19.7432 19.8600 19.8614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 914 PWs) bands (ev): -10.9617 -10.9617 1.1132 1.1132 1.1582 1.1907 1.3149 1.3149 2.4083 2.4188 2.4188 2.4593 5.9323 5.9323 6.6862 6.7098 6.7242 6.7242 8.3716 8.3716 19.0468 19.0468 20.0640 20.0640 20.2346 20.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 901 PWs) bands (ev): -10.9380 -10.9380 1.0729 1.0729 1.2079 1.2079 1.3319 1.3319 2.3905 2.3905 2.4562 2.4562 5.9288 5.9288 6.5599 6.5599 6.5871 6.5871 8.6142 8.6142 19.0732 19.0732 19.9520 19.9520 20.1069 20.1069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 903 PWs) bands (ev): -10.7907 -10.7902 0.9963 1.0009 1.2635 1.2988 1.4053 1.4124 2.3594 2.3632 2.4537 2.4945 5.1343 5.1461 6.2980 6.3139 6.3769 6.3981 9.6381 9.6447 17.8132 17.8176 19.8386 19.8476 20.0848 20.0876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 906 PWs) bands (ev): -10.5822 -10.5807 1.0190 1.0219 1.3304 1.3734 1.4995 1.5155 2.3520 2.3811 2.4751 2.5441 4.1011 4.1144 6.0214 6.0413 6.1024 6.1309 10.9071 10.9167 16.3185 16.3271 19.3065 19.3101 20.0297 20.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 904 PWs) bands (ev): -10.4089 -10.4065 1.2048 1.2232 1.4088 1.4126 1.5627 1.5815 2.3738 2.4251 2.5369 2.5910 3.1540 3.1608 5.7876 5.8259 5.8911 5.8944 12.1088 12.1186 15.0704 15.0767 18.9346 18.9402 19.9123 19.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 905 PWs) bands (ev): -10.3586 -10.3558 1.3308 1.3390 1.4541 1.4858 1.5678 1.5822 2.3614 2.3829 2.5901 2.6009 2.8148 2.8343 5.6198 5.6396 5.9286 5.9445 12.6208 12.6312 14.5821 14.5885 18.7538 18.7577 19.9216 19.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 898 PWs) bands (ev): -10.4581 -10.4557 1.1969 1.2200 1.3258 1.3600 1.5256 1.5388 2.3605 2.4013 2.5171 2.5827 3.4438 3.4441 5.6581 5.6599 6.1493 6.1754 11.7851 11.7955 15.4573 15.4651 18.7076 18.7084 20.1816 20.1844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 910 PWs) bands (ev): -10.6550 -10.6535 1.0343 1.0529 1.2690 1.3272 1.4519 1.4577 2.3465 2.3921 2.4483 2.5323 4.4314 4.4395 5.9048 5.9115 6.4347 6.4622 10.5044 10.5144 16.8666 16.8731 18.8897 18.8976 20.5309 20.5316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 911 PWs) bands (ev): -10.8522 -10.8517 1.0486 1.0641 1.2036 1.2506 1.3633 1.3655 2.3716 2.4078 2.4195 2.4849 5.3455 5.3538 6.3221 6.3299 6.6525 6.6734 9.2356 9.2428 18.2497 18.2551 19.4833 19.5057 20.4735 20.4758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 914 PWs) bands (ev): -10.7755 -10.7755 1.0459 1.0459 1.2176 1.2726 1.3966 1.3966 2.3957 2.3957 2.4099 2.4960 4.8196 4.8196 6.4543 6.4929 6.5051 6.5051 9.6792 9.6792 17.3113 17.3113 20.1356 20.1356 20.2999 20.3006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 903 PWs) bands (ev): -10.7907 -10.7902 0.9963 1.0009 1.2635 1.2988 1.4053 1.4124 2.3594 2.3632 2.4537 2.4945 5.1343 5.1461 6.2980 6.3139 6.3769 6.3981 9.6381 9.6447 17.8132 17.8176 19.8386 19.8476 20.0848 20.0876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 897 PWs) bands (ev): -10.6925 -10.6925 0.8896 0.8896 1.3915 1.3915 1.5032 1.5032 2.3153 2.3153 2.5000 2.5000 5.0851 5.0851 5.9734 5.9734 6.0057 6.0057 10.1897 10.1897 17.4167 17.4167 20.0599 20.0599 20.1971 20.1971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 899 PWs) bands (ev): -10.5244 -10.5229 0.8685 0.8727 1.4911 1.5124 1.6071 1.6363 2.2980 2.3298 2.5149 2.5477 4.4229 4.4503 5.6097 5.6612 5.6801 5.6819 11.1294 11.1389 16.5307 16.5455 18.7695 18.7845 20.2173 20.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 902 PWs) bands (ev): -10.3628 -10.3594 1.0109 1.0387 1.5776 1.6006 1.6892 1.7414 2.3511 2.4547 2.5399 2.5954 3.5147 3.5407 5.2121 5.2771 5.4942 5.5052 12.3174 12.3281 15.5492 15.5645 17.9524 17.9785 20.2099 20.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 898 PWs) bands (ev): -10.2867 -10.2820 1.2031 1.2521 1.6170 1.6807 1.8033 1.8830 2.3777 2.4448 2.6377 2.6726 2.7799 2.8474 4.8701 4.9198 5.5637 5.5879 13.5110 13.5158 14.5608 14.5674 17.5631 17.5885 20.1920 20.1942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 903 PWs) bands (ev): -10.3344 -10.3298 1.3125 1.3181 1.5396 1.5805 1.6105 1.6573 2.3347 2.3759 2.5591 2.5880 3.2286 3.2765 4.7591 4.7823 5.8433 5.8769 13.1169 13.1270 15.1276 15.1469 17.1873 17.2149 20.3124 20.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 909 PWs) bands (ev): -10.4813 -10.4779 1.1694 1.2024 1.3282 1.3619 1.5218 1.5477 2.3181 2.3830 2.5121 2.5830 3.9632 3.9641 5.1058 5.1117 6.1861 6.2202 11.7907 11.8039 16.4893 16.5338 17.2111 17.2499 20.5451 20.5485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 910 PWs) bands (ev): -10.6550 -10.6535 1.0343 1.0529 1.2690 1.3272 1.4519 1.4577 2.3465 2.3921 2.4483 2.5323 4.4314 4.4395 5.9048 5.9115 6.4347 6.4622 10.5044 10.5144 16.8666 16.8731 18.8897 18.8976 20.5309 20.5316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 896 PWs) bands (ev): -10.5548 -10.5548 1.0957 1.0957 1.2824 1.3344 1.4914 1.4914 2.3931 2.3931 2.4675 2.5503 3.7294 3.7294 6.1925 6.2298 6.2498 6.2498 10.9846 10.9846 15.7907 15.7907 19.9587 19.9587 20.0936 20.0961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 906 PWs) bands (ev): -10.5822 -10.5807 1.0190 1.0219 1.3304 1.3734 1.4995 1.5155 2.3520 2.3811 2.4751 2.5441 4.1011 4.1144 6.0214 6.0413 6.1024 6.1309 10.9071 10.9167 16.3185 16.3271 19.3065 19.3101 20.0297 20.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 899 PWs) bands (ev): -10.5244 -10.5229 0.8685 0.8727 1.4911 1.5124 1.6071 1.6363 2.2980 2.3298 2.5149 2.5477 4.4229 4.4503 5.6096 5.6612 5.6801 5.6819 11.1294 11.1389 16.5307 16.5455 18.7695 18.7845 20.2173 20.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 906 PWs) bands (ev): -10.4066 -10.4066 0.7769 0.7769 1.6687 1.6687 1.7750 1.7750 2.2866 2.2866 2.5593 2.5593 4.3496 4.3496 5.2599 5.2599 5.2921 5.2921 11.4702 11.4702 16.0534 16.0534 18.8295 18.8295 20.3940 20.3940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 907 PWs) bands (ev): -10.2864 -10.2839 0.8317 0.8524 1.7775 1.7995 1.8508 1.9353 2.3117 2.4228 2.5819 2.6022 3.8103 3.8532 4.8157 4.8893 5.0443 5.0576 12.1341 12.1423 15.6318 15.6426 18.0629 18.0847 20.5434 20.5496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 906 PWs) bands (ev): -10.2205 -10.2159 1.0067 1.0604 1.7942 1.8717 1.9438 2.1142 2.3862 2.5691 2.6875 2.7080 3.0686 3.1011 4.3510 4.4359 5.1090 5.1362 13.1207 13.1217 15.2170 15.2266 17.4264 17.4670 20.5008 20.5025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 901 PWs) bands (ev): -10.2403 -10.2347 1.1839 1.2360 1.7046 1.7881 2.0768 2.2271 2.3350 2.3393 2.4791 2.5592 2.9656 3.0827 4.2232 4.2725 5.4350 5.4700 14.1070 14.1275 14.5654 14.5724 16.8765 16.9206 20.4026 20.4049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 903 PWs) bands (ev): -10.3344 -10.3298 1.3125 1.3181 1.5396 1.5805 1.6105 1.6573 2.3347 2.3759 2.5591 2.5880 3.2286 3.2765 4.7591 4.7823 5.8433 5.8769 13.1169 13.1270 15.1276 15.1469 17.1873 17.2149 20.3124 20.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 898 PWs) bands (ev): -10.4581 -10.4557 1.1969 1.2200 1.3258 1.3600 1.5256 1.5388 2.3605 2.4013 2.5171 2.5827 3.4438 3.4441 5.6581 5.6599 6.1493 6.1754 11.7851 11.7955 15.4573 15.4651 18.7076 18.7084 20.1816 20.1844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 899 PWs) bands (ev): -10.4053 -10.4053 1.3110 1.3110 1.3270 1.3479 1.5417 1.5417 2.3805 2.3805 2.5525 2.5868 2.9305 2.9305 6.0243 6.0402 6.0766 6.0766 11.9762 11.9762 14.7766 14.7766 19.7432 19.7432 19.8600 19.8614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 904 PWs) bands (ev): -10.4089 -10.4065 1.2048 1.2232 1.4088 1.4126 1.5627 1.5815 2.3738 2.4251 2.5369 2.5910 3.1540 3.1608 5.7876 5.8259 5.8911 5.8944 12.1088 12.1186 15.0704 15.0767 18.9346 18.9402 19.9123 19.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 902 PWs) bands (ev): -10.3628 -10.3594 1.0109 1.0387 1.5776 1.6006 1.6892 1.7414 2.3511 2.4547 2.5399 2.5954 3.5147 3.5407 5.2121 5.2771 5.4942 5.5052 12.3174 12.3281 15.5492 15.5645 17.9524 17.9785 20.2099 20.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 907 PWs) bands (ev): -10.2864 -10.2839 0.8317 0.8524 1.7775 1.7995 1.8508 1.9353 2.3117 2.4228 2.5819 2.6022 3.8103 3.8532 4.8157 4.8893 5.0443 5.0576 12.1341 12.1423 15.6318 15.6426 18.0629 18.0847 20.5434 20.5496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 914 PWs) bands (ev): -10.2165 -10.2165 0.7729 0.7729 1.9328 1.9328 2.0087 2.0087 2.3663 2.3663 2.6289 2.6289 3.7485 3.7485 4.7359 4.7359 4.7602 4.7602 12.0033 12.0033 15.4850 15.4850 18.1639 18.1639 20.7082 20.7082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 906 PWs) bands (ev): -10.1916 -10.1888 0.8375 0.8678 1.9424 1.9580 1.9804 2.1318 2.3390 2.5338 2.6512 2.6547 3.4740 3.5270 4.4303 4.5111 4.7699 4.7898 12.3826 12.3886 15.4201 15.4269 17.9356 17.9582 20.6883 20.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 906 PWs) bands (ev): -10.2205 -10.2159 1.0067 1.0604 1.7942 1.8717 1.9438 2.1142 2.3862 2.5691 2.6875 2.7080 3.0686 3.1011 4.3510 4.4359 5.1090 5.1362 13.1207 13.1217 15.2170 15.2266 17.4264 17.4670 20.5008 20.5025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 898 PWs) bands (ev): -10.2867 -10.2820 1.2031 1.2521 1.6170 1.6807 1.8033 1.8830 2.3777 2.4448 2.6377 2.6726 2.7799 2.8474 4.8701 4.9198 5.5637 5.5879 13.5110 13.5158 14.5608 14.5674 17.5631 17.5885 20.1920 20.1942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 905 PWs) bands (ev): -10.3586 -10.3558 1.3308 1.3390 1.4541 1.4858 1.5678 1.5822 2.3614 2.3829 2.5901 2.6009 2.8148 2.8343 5.6198 5.6396 5.9286 5.9445 12.6208 12.6312 14.5821 14.5885 18.7538 18.7577 19.9216 19.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 903 PWs) bands (ev): -10.7907 -10.7902 0.9963 1.0009 1.2635 1.2988 1.4053 1.4124 2.3594 2.3632 2.4537 2.4945 5.1343 5.1461 6.2980 6.3139 6.3769 6.3981 9.6381 9.6447 17.8132 17.8176 19.8386 19.8476 20.0848 20.0876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 911 PWs) bands (ev): -10.8522 -10.8517 1.0486 1.0641 1.2036 1.2506 1.3633 1.3655 2.3716 2.4078 2.4195 2.4849 5.3455 5.3538 6.3221 6.3299 6.6525 6.6734 9.2356 9.2428 18.2497 18.2551 19.4833 19.5057 20.4735 20.4758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 898 PWs) bands (ev): -10.6326 -10.6310 0.9604 0.9678 1.3481 1.3893 1.4898 1.5162 2.3200 2.3593 2.4762 2.5347 4.6104 4.6283 5.7104 5.7182 6.2184 6.2514 10.6355 10.6469 17.1087 17.1231 18.5622 18.5845 20.3979 20.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 900 PWs) bands (ev): -10.4476 -10.4445 1.0794 1.0981 1.4224 1.4362 1.5843 1.6349 2.3233 2.4015 2.5186 2.5833 3.7939 3.8122 5.2519 5.2725 5.9394 5.9809 11.9015 11.9147 16.0031 16.0235 17.8360 17.8577 20.2065 20.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 899 PWs) bands (ev): -10.3237 -10.3195 1.2549 1.3415 1.4479 1.5350 1.7271 1.7574 2.3404 2.4378 2.5810 2.6267 2.9647 3.0056 5.0909 5.1309 5.6802 5.7256 13.1161 13.1266 14.7835 14.7938 17.7946 17.8160 19.9393 20.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 906 PWs) bands (ev): -10.5822 -10.5807 1.0190 1.0219 1.3304 1.3734 1.4995 1.5155 2.3520 2.3811 2.4751 2.5441 4.1011 4.1144 6.0214 6.0413 6.1024 6.1309 10.9071 10.9167 16.3185 16.3271 19.3065 19.3101 20.0297 20.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 910 PWs) bands (ev): -10.6550 -10.6535 1.0343 1.0529 1.2690 1.3272 1.4519 1.4577 2.3465 2.3921 2.4483 2.5323 4.4314 4.4395 5.9048 5.9115 6.4347 6.4622 10.5044 10.5144 16.8666 16.8731 18.8897 18.8976 20.5309 20.5316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 898 PWs) bands (ev): -10.6326 -10.6310 0.9604 0.9678 1.3481 1.3893 1.4898 1.5162 2.3200 2.3593 2.4762 2.5347 4.6104 4.6283 5.7104 5.7182 6.2184 6.2514 10.6355 10.6469 17.1087 17.1231 18.5622 18.5845 20.3979 20.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 899 PWs) bands (ev): -10.5244 -10.5229 0.8685 0.8727 1.4911 1.5124 1.6071 1.6363 2.2980 2.3298 2.5149 2.5477 4.4229 4.4503 5.6097 5.6612 5.6801 5.6819 11.1294 11.1389 16.5307 16.5455 18.7695 18.7845 20.2173 20.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 892 PWs) bands (ev): -10.3798 -10.3769 0.9053 0.9259 1.5953 1.6080 1.7293 1.8053 2.2933 2.3984 2.5423 2.5857 3.9874 4.0226 5.0030 5.0151 5.4397 5.4961 11.9949 12.0071 15.9933 16.0148 17.8970 17.9228 20.0961 20.2089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 905 PWs) bands (ev): -10.2669 -10.2622 1.0695 1.1369 1.6237 1.6869 1.8973 1.9841 2.3208 2.5330 2.5862 2.6348 3.2947 3.3515 4.5781 4.6358 5.1911 5.2632 13.1117 13.1180 15.3696 15.3872 17.3756 17.4137 19.6822 19.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 903 PWs) bands (ev): -10.2403 -10.2347 1.2043 1.3056 1.6010 1.7066 2.0572 2.1614 2.2248 2.4606 2.6044 2.7240 2.8899 2.9970 4.3744 4.4254 5.2642 5.3286 14.0794 14.0973 14.6765 14.6837 17.0562 17.0984 19.6214 19.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 903 PWs) bands (ev): -10.3123 -10.3074 1.2203 1.3340 1.4310 1.5314 1.7914 1.8502 2.2941 2.4307 2.5598 2.5938 3.4173 3.4764 4.5200 4.5392 5.6025 5.6564 13.1823 13.1909 15.5112 15.5452 16.8522 16.8998 19.9659 20.0483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 900 PWs) bands (ev): -10.4476 -10.4445 1.0794 1.0981 1.4224 1.4362 1.5843 1.6349 2.3233 2.4015 2.5186 2.5833 3.7939 3.8122 5.2519 5.2725 5.9394 5.9809 11.9015 11.9147 16.0031 16.0235 17.8360 17.8577 20.2065 20.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 904 PWs) bands (ev): -10.4089 -10.4065 1.2048 1.2232 1.4088 1.4126 1.5627 1.5815 2.3738 2.4251 2.5369 2.5910 3.1540 3.1608 5.7876 5.8259 5.8911 5.8944 12.1088 12.1186 15.0704 15.0767 18.9346 18.9402 19.9123 19.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 898 PWs) bands (ev): -10.4581 -10.4557 1.1969 1.2200 1.3258 1.3600 1.5256 1.5388 2.3605 2.4013 2.5171 2.5827 3.4438 3.4441 5.6581 5.6599 6.1493 6.1754 11.7851 11.7955 15.4573 15.4651 18.7076 18.7084 20.1816 20.1844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 900 PWs) bands (ev): -10.4476 -10.4445 1.0794 1.0981 1.4224 1.4362 1.5843 1.6349 2.3233 2.4015 2.5186 2.5833 3.7939 3.8122 5.2519 5.2725 5.9394 5.9809 11.9015 11.9147 16.0031 16.0235 17.8360 17.8577 20.2065 20.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 892 PWs) bands (ev): -10.3798 -10.3769 0.9053 0.9259 1.5953 1.6080 1.7293 1.8053 2.2933 2.3984 2.5423 2.5857 3.9874 4.0226 5.0030 5.0151 5.4397 5.4961 11.9949 12.0071 15.9933 16.0148 17.8970 17.9228 20.0961 20.2089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 907 PWs) bands (ev): -10.2864 -10.2839 0.8317 0.8524 1.7775 1.7995 1.8508 1.9353 2.3117 2.4228 2.5819 2.6022 3.8103 3.8532 4.8157 4.8893 5.0443 5.0576 12.1341 12.1423 15.6318 15.6426 18.0629 18.0847 20.5434 20.5496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 910 PWs) bands (ev): -10.2136 -10.2099 0.9006 0.9458 1.8348 1.8784 1.9762 2.0808 2.3279 2.5653 2.6226 2.6355 3.5081 3.5549 4.4744 4.4917 4.7724 4.8558 12.6479 12.6554 15.4743 15.4855 17.8687 17.8932 19.6964 19.7781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 911 PWs) bands (ev): -10.1962 -10.1909 1.0547 1.1373 1.7955 1.9184 1.9832 2.1417 2.3553 2.5557 2.7336 2.8458 3.0863 3.1276 4.1302 4.2070 4.8615 4.9423 13.4524 13.4570 15.3097 15.3196 17.4524 17.5004 19.1893 19.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 903 PWs) bands (ev): -10.2403 -10.2347 1.2043 1.3056 1.6010 1.7066 2.0572 2.1614 2.2248 2.4606 2.6044 2.7240 2.8899 2.9970 4.3744 4.4254 5.2642 5.3286 14.0794 14.0973 14.6765 14.6837 17.0562 17.0984 19.6214 19.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 899 PWs) bands (ev): -10.3237 -10.3195 1.2549 1.3415 1.4479 1.5350 1.7271 1.7574 2.3404 2.4378 2.5810 2.6267 2.9647 3.0056 5.0909 5.1309 5.6802 5.7256 13.1161 13.1266 14.7835 14.7938 17.7946 17.8160 19.9393 20.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 905 PWs) bands (ev): -10.3586 -10.3558 1.3308 1.3390 1.4541 1.4858 1.5678 1.5822 2.3614 2.3829 2.5901 2.6009 2.8148 2.8343 5.6198 5.6396 5.9286 5.9445 12.6208 12.6312 14.5821 14.5885 18.7538 18.7577 19.9216 19.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 899 PWs) bands (ev): -10.3237 -10.3195 1.2549 1.3415 1.4479 1.5350 1.7271 1.7574 2.3404 2.4378 2.5810 2.6267 2.9647 3.0056 5.0909 5.1309 5.6802 5.7256 13.1161 13.1266 14.7835 14.7938 17.7946 17.8160 19.9393 20.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 905 PWs) bands (ev): -10.2669 -10.2622 1.0695 1.1369 1.6237 1.6869 1.8973 1.9841 2.3208 2.5330 2.5862 2.6348 3.2947 3.3515 4.5781 4.6358 5.1911 5.2632 13.1117 13.1180 15.3696 15.3872 17.3756 17.4137 19.6822 19.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 910 PWs) bands (ev): -10.2136 -10.2099 0.9006 0.9458 1.8348 1.8784 1.9762 2.0808 2.3279 2.5653 2.6226 2.6355 3.5081 3.5549 4.4744 4.4917 4.7724 4.8558 12.6479 12.6554 15.4743 15.4855 17.8687 17.8932 19.6964 19.7781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 906 PWs) bands (ev): -10.1916 -10.1888 0.8375 0.8678 1.9424 1.9580 1.9804 2.1318 2.3390 2.5338 2.6512 2.6547 3.4740 3.5270 4.4303 4.5111 4.7699 4.7898 12.3826 12.3886 15.4201 15.4269 17.9356 17.9582 20.6883 20.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 902 PWs) bands (ev): -10.3628 -10.3594 1.0109 1.0387 1.5776 1.6006 1.6892 1.7414 2.3511 2.4547 2.5399 2.5954 3.5147 3.5407 5.2121 5.2771 5.4942 5.5052 12.3174 12.3281 15.5492 15.5645 17.9524 17.9785 20.2099 20.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 900 PWs) bands (ev): -10.4476 -10.4445 1.0794 1.0981 1.4224 1.4362 1.5843 1.6349 2.3233 2.4015 2.5186 2.5833 3.7939 3.8122 5.2519 5.2725 5.9394 5.9809 11.9015 11.9147 16.0031 16.0235 17.8360 17.8577 20.2065 20.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 909 PWs) bands (ev): -10.4813 -10.4779 1.1694 1.2024 1.3282 1.3619 1.5218 1.5477 2.3181 2.3830 2.5121 2.5830 3.9632 3.9641 5.1058 5.1117 6.1861 6.2202 11.7907 11.8039 16.4893 16.5338 17.2111 17.2499 20.5451 20.5485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 905 PWs) bands (ev): -10.2669 -10.2622 1.0695 1.1369 1.6237 1.6869 1.8973 1.9841 2.3208 2.5330 2.5862 2.6348 3.2947 3.3515 4.5781 4.6358 5.1911 5.2632 13.1117 13.1180 15.3696 15.3872 17.3756 17.4137 19.6822 19.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 903 PWs) bands (ev): -10.2046 -10.1987 1.1550 1.2862 1.6771 1.8055 2.0377 2.0654 2.3132 2.5233 2.7055 2.8345 3.1501 3.2435 4.0899 4.1154 4.8401 4.9412 13.8729 13.8866 15.3571 15.3714 17.2314 17.2952 18.5894 18.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 898 PWs) bands (ev): -10.2867 -10.2820 1.2031 1.2521 1.6170 1.6807 1.8033 1.8830 2.3777 2.4448 2.6377 2.6726 2.7799 2.8474 4.8701 4.9198 5.5637 5.5879 13.5110 13.5158 14.5608 14.5674 17.5631 17.5885 20.1920 20.1942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 899 PWs) bands (ev): -10.3237 -10.3195 1.2549 1.3415 1.4479 1.5350 1.7271 1.7574 2.3404 2.4378 2.5810 2.6267 2.9647 3.0056 5.0909 5.1309 5.6802 5.7256 13.1161 13.1266 14.7835 14.7938 17.7946 17.8160 19.9393 20.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 903 PWs) bands (ev): -10.3344 -10.3298 1.3125 1.3181 1.5396 1.5805 1.6105 1.6573 2.3347 2.3759 2.5591 2.5880 3.2286 3.2765 4.7591 4.7823 5.8433 5.8769 13.1169 13.1270 15.1276 15.1469 17.1873 17.2149 20.3124 20.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 903 PWs) bands (ev): -10.3123 -10.3074 1.2203 1.3340 1.4310 1.5314 1.7914 1.8502 2.2941 2.4307 2.5598 2.5938 3.4173 3.4764 4.5200 4.5392 5.6025 5.6564 13.1823 13.1909 15.5112 15.5452 16.8522 16.8998 19.9659 20.0483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 905 PWs) bands (ev): -10.2669 -10.2622 1.0695 1.1369 1.6237 1.6869 1.8973 1.9841 2.3208 2.5330 2.5862 2.6348 3.2947 3.3515 4.5781 4.6358 5.1911 5.2632 13.1117 13.1180 15.3696 15.3872 17.3756 17.4137 19.6822 19.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 906 PWs) bands (ev): -10.2205 -10.2159 1.0067 1.0604 1.7942 1.8717 1.9438 2.1142 2.3862 2.5691 2.6875 2.7080 3.0686 3.1011 4.3510 4.4359 5.1090 5.1362 13.1207 13.1217 15.2170 15.2266 17.4264 17.4670 20.5008 20.5025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 911 PWs) bands (ev): -10.1962 -10.1909 1.0547 1.1373 1.7955 1.9184 1.9832 2.1417 2.3553 2.5557 2.7336 2.8458 3.0863 3.1276 4.1302 4.2070 4.8615 4.9423 13.4524 13.4570 15.3097 15.3196 17.4524 17.5004 19.1893 19.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 903 PWs) bands (ev): -10.2046 -10.1987 1.1550 1.2862 1.6771 1.8055 2.0377 2.0654 2.3132 2.5233 2.7055 2.8345 3.1501 3.2435 4.0899 4.1154 4.8401 4.9412 13.8729 13.8866 15.3571 15.3714 17.2314 17.2952 18.5894 18.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 903 PWs) bands (ev): -10.2403 -10.2347 1.2043 1.3056 1.6010 1.7066 2.0572 2.1614 2.2248 2.4606 2.6044 2.7240 2.8899 2.9970 4.3744 4.4254 5.2642 5.3286 14.0794 14.0973 14.6765 14.6837 17.0562 17.0984 19.6214 19.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 901 PWs) bands (ev): -10.2403 -10.2347 1.1839 1.2360 1.7046 1.7881 2.0768 2.2271 2.3350 2.3393 2.4791 2.5592 2.9656 3.0827 4.2232 4.2725 5.4350 5.4700 14.1070 14.1275 14.5654 14.5724 16.8765 16.9206 20.4026 20.4049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 903 PWs) bands (ev): -10.2403 -10.2347 1.2043 1.3056 1.6010 1.7066 2.0572 2.1614 2.2248 2.4606 2.6044 2.7240 2.8899 2.9970 4.3744 4.4254 5.2642 5.3286 14.0794 14.0973 14.6765 14.6837 17.0562 17.0984 19.6214 19.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0806 ev ! total energy = -180.79615197 Ry Harris-Foulkes estimate = -180.79615197 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -77.29839541 Ry hartree contribution = 59.10070061 Ry xc contribution = -54.75062599 Ry ewald contribution = -107.84783118 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnO.save init_run : 6.10s CPU 23.80s WALL ( 1 calls) electrons : 51.88s CPU 55.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 3.98s WALL ( 1 calls) potinit : 0.53s CPU 2.11s WALL ( 1 calls) Called by electrons: c_bands : 43.74s CPU 44.27s WALL ( 13 calls) sum_band : 6.74s CPU 7.53s WALL ( 13 calls) v_of_rho : 0.28s CPU 1.29s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.26s CPU 0.77s WALL ( 14 calls) newd : 0.85s CPU 1.31s WALL ( 14 calls) mix_rho : 0.35s CPU 1.40s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 2295 calls) cegterg : 42.21s CPU 42.08s WALL ( 1105 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.66s WALL ( 1105 calls) addusdens : 0.21s CPU 0.26s WALL ( 13 calls) Called by *egterg: h_psi : 24.76s CPU 26.58s WALL ( 3743 calls) s_psi : 1.48s CPU 1.71s WALL ( 3743 calls) g_psi : 0.01s CPU 0.03s WALL ( 2553 calls) cdiaghg : 8.71s CPU 8.83s WALL ( 3658 calls) cegterg:over : 3.10s CPU 2.40s WALL ( 2553 calls) cegterg:upda : 0.07s CPU 0.20s WALL ( 2553 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 1105 calls) Called by h_psi: h_psi:vloc : 21.27s CPU 22.78s WALL ( 3743 calls) h_psi:vnl : 3.48s CPU 3.75s WALL ( 3743 calls) add_vuspsi : 0.40s CPU 1.12s WALL ( 3743 calls) General routines calbec : 4.21s CPU 3.20s WALL ( 4848 calls) fft : 0.79s CPU 2.17s WALL ( 418 calls) ffts : 0.05s CPU 0.08s WALL ( 108 calls) fftw : 24.98s CPU 26.01s WALL ( 338396 calls) interpolate : 0.21s CPU 0.29s WALL ( 108 calls) Parallel routines fft_scatter : 19.42s CPU 19.47s WALL ( 338922 calls) PWSCF : 1m 4.72s CPU 1m56.14s WALL This run was terminated on: 7:47: 3 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=