Program PWSCF v.5.1.1 starts on 27Aug2015 at 7:37: 3 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 21 12 3 463 191 32 Max 22 13 4 470 200 37 Sum 1045 583 187 22419 9409 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.8282 a.u. unit-cell volume = 225.1123 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 6.828176 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 Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 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 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) C 4.00 12.01070 C( 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: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99780, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 53.6 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -111.68930058 Ry Harris-Foulkes estimate = -112.10843593 Ry estimated scf accuracy < 1.00902438 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-03, avg # of iterations = 2.4 total cpu time spent up to now is 65.4 secs total energy = -111.87163198 Ry Harris-Foulkes estimate = -111.87370353 Ry estimated scf accuracy < 0.01737405 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.4 total cpu time spent up to now is 69.8 secs total energy = -111.87428699 Ry Harris-Foulkes estimate = -111.87471059 Ry estimated scf accuracy < 0.00707939 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 1.9 total cpu time spent up to now is 75.5 secs total energy = -111.87467741 Ry Harris-Foulkes estimate = -111.87476631 Ry estimated scf accuracy < 0.00033705 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 5.0 total cpu time spent up to now is 80.7 secs total energy = -111.87459030 Ry Harris-Foulkes estimate = -111.87470763 Ry estimated scf accuracy < 0.00016436 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.2 total cpu time spent up to now is 85.4 secs total energy = -111.87464107 Ry Harris-Foulkes estimate = -111.87468551 Ry estimated scf accuracy < 0.00011841 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 88.7 secs total energy = -111.87465732 Ry Harris-Foulkes estimate = -111.87465678 Ry estimated scf accuracy < 0.00000301 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 92.3 secs total energy = -111.87465647 Ry Harris-Foulkes estimate = -111.87465776 Ry estimated scf accuracy < 0.00000384 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.9 total cpu time spent up to now is 95.6 secs total energy = -111.87465661 Ry Harris-Foulkes estimate = -111.87465680 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.9 total cpu time spent up to now is 99.5 secs total energy = -111.87465673 Ry Harris-Foulkes estimate = -111.87465674 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.1 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -37.3661 -37.3661 -16.5007 -16.5007 -14.7288 -14.7288 -14.7288 -14.7288 0.8278 0.8278 8.3802 8.3802 8.3802 8.3802 8.3986 8.3986 13.6645 13.6645 13.6645 13.6645 13.9594 13.9594 18.9467 18.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1209 PWs) bands (ev): -37.3615 -37.3615 -16.5189 -16.5189 -14.7668 -14.7668 -14.7361 -14.7361 0.9882 0.9882 8.1909 8.1909 8.4730 8.4808 8.4897 8.4897 13.5245 13.5365 13.5365 13.5580 14.4842 14.4842 18.6542 18.6542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -37.3507 -37.3507 -16.5661 -16.5661 -14.8592 -14.8592 -14.7544 -14.7544 1.3815 1.3815 7.9213 7.9213 8.6899 8.7035 8.7106 8.7106 13.3971 13.4058 13.4058 13.4504 15.4052 15.4052 18.2680 18.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -37.3382 -37.3382 -16.6220 -16.6220 -14.9580 -14.9580 -14.7750 -14.7750 1.7901 1.7901 7.9682 7.9682 8.8765 8.8895 8.9003 8.9003 13.6409 13.6409 13.6506 13.7076 15.2320 15.2320 18.1616 18.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3303 -37.3303 -16.6598 -16.6598 -15.0190 -15.0190 -14.7884 -14.7884 2.0211 2.0211 8.2583 8.2583 8.9550 8.9601 8.9783 8.9783 14.1659 14.1659 14.2220 14.2547 14.4400 14.4400 17.3302 17.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1209 PWs) bands (ev): -37.3615 -37.3615 -16.5189 -16.5189 -14.7668 -14.7668 -14.7361 -14.7361 0.9882 0.9882 8.1909 8.1909 8.4730 8.4808 8.4897 8.4897 13.5245 13.5365 13.5365 13.5580 14.4842 14.4842 18.6542 18.6542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -37.3601 -37.3601 -16.5247 -16.5247 -14.7706 -14.7706 -14.7473 -14.7473 1.0421 1.0421 8.0524 8.0524 8.5527 8.5527 8.5735 8.5735 13.1616 13.1616 13.7998 13.7998 14.6776 14.6776 18.9125 18.9127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3514 -37.3514 -16.5640 -16.5593 -14.8446 -14.8384 -14.7657 -14.7655 1.3550 1.3640 7.7888 7.7946 8.7417 8.7636 8.7971 8.7994 12.7859 12.7979 13.8631 13.8771 15.5362 15.5374 18.3443 18.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -37.3396 -37.3396 -16.6198 -16.6079 -14.9437 -14.9277 -14.7884 -14.7882 1.7531 1.7773 7.7863 7.7867 8.8872 8.9213 9.0233 9.0247 12.8450 12.8592 14.0499 14.0675 15.5385 15.5512 18.1058 18.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3302 -37.3302 -16.6661 -16.6477 -15.0198 -14.9944 -14.8071 -14.8065 2.0316 2.0696 8.1152 8.1253 8.9131 8.9447 9.1278 9.1298 13.3842 13.3978 14.3781 14.3787 14.5422 14.5495 17.2432 17.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3275 -37.3275 -16.6797 -16.6588 -15.0417 -15.0118 -14.8129 -14.8112 2.1009 2.1444 8.3585 8.3874 8.8547 8.8659 9.1221 9.1282 13.6828 13.7220 14.0648 14.0996 14.4891 14.5237 17.2819 17.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3328 -37.3328 -16.6539 -16.6354 -15.0015 -14.9740 -14.8024 -14.7999 1.9551 1.9932 8.0897 8.1134 8.8537 8.8597 9.0357 9.0440 13.3319 13.3692 14.2740 14.2767 14.6241 14.6374 17.5778 17.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3437 -37.3437 -16.6018 -16.5897 -14.9150 -14.8961 -14.7796 -14.7771 1.6165 1.6405 7.8541 7.8598 8.8150 8.8188 8.8506 8.8558 12.9803 13.0163 13.8271 13.8651 15.5888 15.6021 17.9377 17.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -37.3549 -37.3549 -16.5488 -16.5441 -14.8211 -14.8134 -14.7533 -14.7521 1.2229 1.2319 7.9618 7.9692 8.5984 8.6100 8.6595 8.6751 13.1364 13.1651 13.6504 13.6809 15.1706 15.1716 18.3413 18.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -37.3507 -37.3507 -16.5661 -16.5661 -14.8592 -14.8592 -14.7544 -14.7544 1.3815 1.3815 7.9213 7.9213 8.6899 8.7035 8.7106 8.7106 13.3971 13.4058 13.4058 13.4504 15.4052 15.4052 18.2680 18.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3514 -37.3514 -16.5640 -16.5593 -14.8446 -14.8384 -14.7657 -14.7655 1.3550 1.3640 7.7888 7.7946 8.7417 8.7636 8.7971 8.7994 12.7859 12.7979 13.8631 13.8771 15.5362 15.5374 18.3443 18.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3456 -37.3456 -16.5854 -16.5854 -14.8724 -14.8724 -14.7940 -14.7940 1.5710 1.5710 7.4839 7.4839 9.0536 9.0536 9.0931 9.0931 12.1426 12.1426 14.1659 14.1659 16.2483 16.2483 18.3663 18.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -37.3360 -37.3360 -16.6323 -16.6204 -14.9491 -14.9326 -14.8214 -14.8210 1.8890 1.9137 7.3941 7.3952 9.2766 9.3094 9.3905 9.3931 11.9627 11.9667 14.3875 14.3917 16.1011 16.1192 17.7207 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3271 -37.3271 -16.6775 -16.6520 -15.0211 -14.9830 -14.8496 -14.8459 2.1517 2.2058 7.6673 7.6733 9.2555 9.3085 9.5577 9.5639 12.3469 12.3513 14.5485 14.5645 14.7586 14.7802 17.0099 17.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3230 -37.3230 -16.6995 -16.6649 -15.0565 -15.0004 -14.8668 -14.8572 2.2560 2.3292 8.1116 8.1242 9.1061 9.1686 9.5449 9.5566 12.4435 12.4620 14.0629 14.1082 14.6265 14.6362 17.2497 17.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3256 -37.3256 -16.6883 -16.6534 -15.0422 -14.9822 -14.8595 -14.8462 2.1817 2.2551 8.3972 8.4477 8.6565 8.6737 9.3922 9.4067 13.0763 13.1159 13.2868 13.3360 14.9489 15.0014 17.2292 17.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1193 PWs) bands (ev): -37.3339 -37.3339 -16.6498 -16.6239 -14.9861 -14.9415 -14.8249 -14.8152 1.9396 1.9931 8.0177 8.0519 8.7465 8.7575 9.1257 9.1392 12.8795 12.9231 14.3037 14.3170 14.6805 14.7108 17.7471 17.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3437 -37.3437 -16.6018 -16.5897 -14.9150 -14.8961 -14.7796 -14.7771 1.6165 1.6405 7.8541 7.8598 8.8150 8.8188 8.8506 8.8558 12.9803 13.0163 13.8271 13.8651 15.5888 15.6021 17.9377 17.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -37.3382 -37.3382 -16.6220 -16.6220 -14.9580 -14.9580 -14.7750 -14.7750 1.7901 1.7901 7.9682 7.9682 8.8765 8.8895 8.9003 8.9003 13.6409 13.6409 13.6506 13.7076 15.2320 15.2320 18.1616 18.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -37.3396 -37.3396 -16.6198 -16.6079 -14.9437 -14.9277 -14.7884 -14.7882 1.7531 1.7773 7.7863 7.7867 8.8872 8.9213 9.0233 9.0247 12.8450 12.8592 14.0499 14.0675 15.5385 15.5512 18.1058 18.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -37.3360 -37.3360 -16.6323 -16.6204 -14.9491 -14.9326 -14.8214 -14.8210 1.8890 1.9137 7.3941 7.3952 9.2766 9.3094 9.3905 9.3931 11.9627 11.9667 14.3875 14.3917 16.1011 16.1192 17.7207 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1186 PWs) bands (ev): -37.3293 -37.3293 -16.6542 -16.6542 -14.9813 -14.9813 -14.8467 -14.8467 2.1217 2.1217 7.1436 7.1436 9.7934 9.7934 9.8565 9.8565 11.3964 11.3964 14.6350 14.6350 16.5154 16.5154 17.0616 17.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3227 -37.3227 -16.6913 -16.6732 -15.0350 -15.0089 -14.8730 -14.8714 2.3036 2.3428 7.2251 7.2287 9.9449 9.9847 10.1137 10.1220 11.5342 11.5492 14.7441 14.7711 15.0932 15.1349 16.4984 16.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3189 -37.3189 -16.7132 -16.6789 -15.0654 -15.0072 -14.9019 -14.8898 2.3889 2.4627 7.5921 7.5974 9.8990 9.9902 10.0901 10.1115 11.4711 11.4758 14.2664 14.3214 14.6153 14.6410 16.7723 16.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3202 -37.3202 -16.7113 -16.6702 -15.0666 -14.9880 -14.9065 -14.8830 2.3475 2.4351 8.0477 8.0592 9.3527 9.4420 9.8052 9.8242 11.7638 11.7966 13.6155 13.6707 15.0989 15.1141 17.0190 17.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3256 -37.3256 -16.6883 -16.6534 -15.0422 -14.9822 -14.8595 -14.8462 2.1817 2.2551 8.3972 8.4477 8.6565 8.6737 9.3922 9.4067 13.0763 13.1159 13.2868 13.3360 14.9489 15.0014 17.2292 17.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3328 -37.3328 -16.6539 -16.6354 -15.0015 -14.9740 -14.8024 -14.7999 1.9551 1.9932 8.0897 8.1134 8.8537 8.8597 9.0357 9.0440 13.3319 13.3692 14.2740 14.2767 14.6241 14.6374 17.5778 17.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3303 -37.3303 -16.6598 -16.6598 -15.0190 -15.0190 -14.7884 -14.7884 2.0211 2.0211 8.2583 8.2583 8.9550 8.9601 8.9783 8.9783 14.1659 14.1659 14.2220 14.2547 14.4400 14.4400 17.3302 17.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3302 -37.3302 -16.6661 -16.6477 -15.0198 -14.9944 -14.8071 -14.8065 2.0316 2.0696 8.1152 8.1253 8.9131 8.9447 9.1278 9.1298 13.3842 13.3978 14.3781 14.3787 14.5422 14.5495 17.2432 17.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3271 -37.3271 -16.6775 -16.6520 -15.0211 -14.9830 -14.8496 -14.8459 2.1517 2.2058 7.6673 7.6733 9.2555 9.3085 9.5577 9.5639 12.3469 12.3513 14.5485 14.5645 14.7586 14.7802 17.0099 17.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3227 -37.3227 -16.6913 -16.6732 -15.0350 -15.0089 -14.8730 -14.8714 2.3036 2.3428 7.2251 7.2287 9.9449 9.9847 10.1137 10.1220 11.5342 11.5492 14.7441 14.7711 15.0932 15.1349 16.4984 16.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3187 -37.3187 -16.6990 -16.6990 -15.0489 -15.0489 -14.8808 -14.8808 2.4268 2.4268 7.0492 7.0492 10.4667 10.4667 10.5518 10.5518 11.2569 11.2569 14.9802 14.9802 15.3879 15.3879 15.9153 15.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -37.3172 -37.3172 -16.7143 -16.6937 -15.0677 -15.0378 -14.8936 -14.8914 2.4454 2.4901 7.1905 7.1931 10.4687 10.4813 10.5668 10.5809 11.1926 11.2253 14.6627 14.6763 14.7548 14.7620 16.0969 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3189 -37.3189 -16.7132 -16.6789 -15.0654 -15.0072 -14.9019 -14.8898 2.3889 2.4627 7.5921 7.5974 9.8990 9.9902 10.0901 10.1115 11.4711 11.4758 14.2664 14.3214 14.6153 14.6410 16.7723 16.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3230 -37.3230 -16.6995 -16.6649 -15.0565 -15.0004 -14.8668 -14.8572 2.2560 2.3292 8.1116 8.1242 9.1061 9.1686 9.5449 9.5566 12.4435 12.4620 14.0629 14.1082 14.6265 14.6362 17.2497 17.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3275 -37.3275 -16.6797 -16.6588 -15.0417 -15.0118 -14.8129 -14.8112 2.1009 2.1444 8.3585 8.3874 8.8547 8.8659 9.1221 9.1282 13.6828 13.7220 14.0648 14.0996 14.4891 14.5237 17.2819 17.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3514 -37.3514 -16.5640 -16.5593 -14.8446 -14.8384 -14.7657 -14.7655 1.3550 1.3640 7.7888 7.7946 8.7417 8.7636 8.7971 8.7994 12.7859 12.7979 13.8631 13.8771 15.5362 15.5374 18.3443 18.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -37.3549 -37.3549 -16.5488 -16.5441 -14.8211 -14.8134 -14.7533 -14.7521 1.2229 1.2319 7.9618 7.9692 8.5984 8.6100 8.6595 8.6751 13.1364 13.1651 13.6504 13.6809 15.1706 15.1716 18.3413 18.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -37.3423 -37.3423 -16.6069 -16.5940 -14.9148 -14.8944 -14.7972 -14.7926 1.6719 1.6979 7.6456 7.6543 8.9350 8.9431 9.0482 9.0657 12.4815 12.4996 14.0942 14.1130 15.8809 15.8953 17.9373 17.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -37.3319 -37.3319 -16.6571 -16.6330 -14.9951 -14.9569 -14.8299 -14.8223 2.0010 2.0515 7.8333 7.8587 8.9017 8.9207 9.3219 9.3548 12.6546 12.6767 14.3707 14.3949 14.8632 14.8831 17.5283 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3251 -37.3251 -16.6902 -16.6586 -15.0462 -14.9971 -14.8501 -14.8420 2.1893 2.2560 8.2574 8.2989 8.7715 8.7943 9.4769 9.5216 12.8433 12.8680 13.9120 13.9673 14.6989 14.7435 17.1674 17.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -37.3396 -37.3396 -16.6198 -16.6079 -14.9437 -14.9277 -14.7884 -14.7882 1.7531 1.7773 7.7863 7.7867 8.8872 8.9213 9.0233 9.0247 12.8450 12.8592 14.0499 14.0675 15.5385 15.5512 18.1058 18.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3437 -37.3437 -16.6018 -16.5897 -14.9150 -14.8961 -14.7796 -14.7771 1.6165 1.6405 7.8541 7.8598 8.8150 8.8188 8.8506 8.8558 12.9803 13.0163 13.8271 13.8651 15.5888 15.6021 17.9377 17.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -37.3423 -37.3423 -16.6069 -16.5940 -14.9148 -14.8944 -14.7972 -14.7926 1.6719 1.6979 7.6456 7.6543 8.9350 8.9431 9.0482 9.0657 12.4815 12.4996 14.0942 14.1130 15.8809 15.8953 17.9373 17.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -37.3360 -37.3360 -16.6323 -16.6204 -14.9491 -14.9326 -14.8214 -14.8210 1.8890 1.9137 7.3941 7.3952 9.2766 9.3094 9.3905 9.3931 11.9627 11.9667 14.3875 14.3917 16.1011 16.1192 17.7207 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3280 -37.3280 -16.6711 -16.6494 -15.0062 -14.9732 -14.8569 -14.8501 2.1422 2.1889 7.4214 7.4354 9.3593 9.3645 9.8005 9.8416 11.9088 11.9145 14.5358 14.5729 15.2253 15.2284 17.0814 17.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3217 -37.3217 -16.7028 -16.6682 -15.0503 -14.9935 -14.8911 -14.8781 2.3142 2.3890 7.7631 7.7852 9.2372 9.2643 10.0764 10.1422 11.9085 11.9224 13.9487 14.0212 14.9178 14.9631 16.7467 16.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3202 -37.3202 -16.7112 -16.6704 -15.0634 -14.9896 -14.9060 -14.8850 2.3478 2.4356 8.1482 8.1717 9.0018 9.0358 10.0635 10.1433 11.7520 11.7741 13.7575 13.8158 14.9081 14.9394 16.9786 17.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3243 -37.3243 -16.6933 -16.6566 -15.0420 -14.9767 -14.8808 -14.8623 2.2332 2.3115 8.1663 8.2215 8.7247 8.7343 9.7437 9.8035 12.4415 12.4650 13.5434 13.6052 15.0646 15.1070 17.0422 17.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -37.3319 -37.3319 -16.6571 -16.6330 -14.9951 -14.9569 -14.8299 -14.8223 2.0010 2.0515 7.8333 7.8587 8.9017 8.9207 9.3219 9.3548 12.6546 12.6767 14.3707 14.3949 14.8632 14.8831 17.5283 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3302 -37.3302 -16.6661 -16.6477 -15.0198 -14.9944 -14.8071 -14.8065 2.0316 2.0696 8.1152 8.1253 8.9131 8.9447 9.1278 9.1298 13.3842 13.3978 14.3781 14.3787 14.5422 14.5495 17.2432 17.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3328 -37.3328 -16.6539 -16.6354 -15.0015 -14.9740 -14.8024 -14.7999 1.9551 1.9932 8.0897 8.1134 8.8537 8.8597 9.0357 9.0440 13.3319 13.3692 14.2740 14.2767 14.6241 14.6374 17.5778 17.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -37.3319 -37.3319 -16.6571 -16.6330 -14.9951 -14.9569 -14.8299 -14.8223 2.0010 2.0515 7.8333 7.8587 8.9017 8.9207 9.3219 9.3548 12.6546 12.6767 14.3707 14.3949 14.8632 14.8831 17.5283 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3280 -37.3280 -16.6711 -16.6494 -15.0062 -14.9732 -14.8569 -14.8501 2.1422 2.1889 7.4214 7.4354 9.3593 9.3645 9.8005 9.8416 11.9088 11.9145 14.5358 14.5729 15.2253 15.2284 17.0814 17.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3227 -37.3227 -16.6913 -16.6732 -15.0350 -15.0089 -14.8730 -14.8714 2.3036 2.3428 7.2251 7.2287 9.9449 9.9847 10.1137 10.1220 11.5342 11.5492 14.7441 14.7711 15.0932 15.1349 16.4984 16.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -37.3185 -37.3185 -16.7119 -16.6845 -15.0608 -15.0206 -14.8967 -14.8923 2.4097 2.4695 7.3452 7.3528 9.9867 9.9906 10.5128 10.5552 11.3508 11.4036 14.1516 14.2435 15.0995 15.1045 16.1236 16.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3175 -37.3175 -16.7200 -16.6813 -15.0685 -15.0019 -14.9204 -14.9049 2.4289 2.5130 7.7119 7.7193 9.7043 9.7436 10.5334 10.5889 11.0956 11.1545 13.8544 13.9345 14.9358 14.9909 16.4158 16.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3202 -37.3202 -16.7112 -16.6704 -15.0634 -14.9896 -14.9060 -14.8850 2.3478 2.4356 8.1482 8.1717 9.0018 9.0358 10.0635 10.1433 11.7520 11.7741 13.7575 13.8158 14.9081 14.9394 16.9786 17.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3251 -37.3251 -16.6902 -16.6586 -15.0462 -14.9971 -14.8501 -14.8420 2.1893 2.2560 8.2574 8.2989 8.7715 8.7943 9.4769 9.5216 12.8433 12.8680 13.9120 13.9673 14.6989 14.7435 17.1674 17.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3275 -37.3275 -16.6797 -16.6588 -15.0417 -15.0118 -14.8129 -14.8112 2.1009 2.1444 8.3585 8.3874 8.8547 8.8659 9.1221 9.1282 13.6828 13.7220 14.0648 14.0996 14.4891 14.5237 17.2819 17.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3251 -37.3251 -16.6902 -16.6586 -15.0462 -14.9971 -14.8501 -14.8420 2.1893 2.2560 8.2574 8.2989 8.7715 8.7943 9.4769 9.5216 12.8433 12.8680 13.9120 13.9673 14.6989 14.7435 17.1674 17.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3217 -37.3217 -16.7028 -16.6682 -15.0503 -14.9935 -14.8911 -14.8781 2.3142 2.3890 7.7631 7.7852 9.2372 9.2643 10.0764 10.1422 11.9085 11.9224 13.9487 14.0212 14.9178 14.9631 16.7467 16.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -37.3185 -37.3185 -16.7119 -16.6845 -15.0608 -15.0206 -14.8967 -14.8923 2.4097 2.4695 7.3452 7.3528 9.9867 9.9906 10.5128 10.5552 11.3508 11.4036 14.1516 14.2435 15.0995 15.1045 16.1236 16.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -37.3172 -37.3172 -16.7143 -16.6937 -15.0677 -15.0378 -14.8936 -14.8914 2.4454 2.4901 7.1905 7.1931 10.4687 10.4813 10.5668 10.5809 11.1926 11.2253 14.6627 14.6763 14.7548 14.7620 16.0969 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -37.3271 -37.3271 -16.6775 -16.6520 -15.0211 -14.9830 -14.8496 -14.8459 2.1517 2.2058 7.6673 7.6733 9.2555 9.3085 9.5577 9.5639 12.3469 12.3513 14.5485 14.5645 14.7586 14.7802 17.0099 17.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -37.3319 -37.3319 -16.6571 -16.6330 -14.9951 -14.9569 -14.8299 -14.8223 2.0010 2.0515 7.8333 7.8587 8.9017 8.9207 9.3219 9.3548 12.6546 12.6767 14.3707 14.3949 14.8632 14.8831 17.5283 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1193 PWs) bands (ev): -37.3339 -37.3339 -16.6498 -16.6239 -14.9861 -14.9415 -14.8249 -14.8152 1.9396 1.9931 8.0177 8.0519 8.7465 8.7575 9.1257 9.1392 12.8795 12.9231 14.3037 14.3170 14.6805 14.7108 17.7471 17.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3217 -37.3217 -16.7028 -16.6682 -15.0503 -14.9935 -14.8911 -14.8781 2.3142 2.3890 7.7631 7.7852 9.2372 9.2643 10.0764 10.1422 11.9085 11.9224 13.9487 14.0212 14.9178 14.9631 16.7467 16.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3181 -37.3181 -16.7193 -16.6768 -15.0638 -14.9849 -14.9322 -14.9088 2.4158 2.5085 8.0119 8.0323 9.2067 9.2090 10.5342 10.5951 11.2233 11.2910 13.6388 13.7174 15.0841 15.1038 16.4613 16.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3230 -37.3230 -16.6995 -16.6649 -15.0565 -15.0004 -14.8668 -14.8572 2.2560 2.3292 8.1116 8.1242 9.1061 9.1686 9.5449 9.5566 12.4435 12.4620 14.0629 14.1082 14.6265 14.6362 17.2497 17.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3251 -37.3251 -16.6902 -16.6586 -15.0462 -14.9971 -14.8501 -14.8420 2.1893 2.2560 8.2574 8.2989 8.7715 8.7943 9.4769 9.5216 12.8433 12.8680 13.9120 13.9673 14.6989 14.7435 17.1674 17.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3256 -37.3256 -16.6883 -16.6534 -15.0422 -14.9822 -14.8595 -14.8462 2.1817 2.2551 8.3972 8.4477 8.6565 8.6737 9.3922 9.4067 13.0763 13.1159 13.2868 13.3360 14.9489 15.0014 17.2292 17.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3243 -37.3243 -16.6933 -16.6566 -15.0420 -14.9767 -14.8808 -14.8623 2.2332 2.3115 8.1663 8.2215 8.7247 8.7343 9.7437 9.8035 12.4415 12.4650 13.5434 13.6052 15.0646 15.1070 17.0422 17.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -37.3217 -37.3217 -16.7028 -16.6682 -15.0503 -14.9935 -14.8911 -14.8781 2.3142 2.3890 7.7631 7.7852 9.2372 9.2643 10.0764 10.1422 11.9085 11.9224 13.9487 14.0212 14.9178 14.9631 16.7467 16.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -37.3189 -37.3189 -16.7132 -16.6789 -15.0654 -15.0072 -14.9019 -14.8898 2.3889 2.4627 7.5921 7.5974 9.8990 9.9902 10.0901 10.1115 11.4711 11.4758 14.2664 14.3214 14.6153 14.6410 16.7723 16.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -37.3175 -37.3175 -16.7200 -16.6813 -15.0685 -15.0019 -14.9204 -14.9049 2.4289 2.5130 7.7119 7.7193 9.7043 9.7436 10.5334 10.5889 11.0956 11.1545 13.8544 13.9345 14.9358 14.9909 16.4158 16.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -37.3181 -37.3181 -16.7193 -16.6768 -15.0638 -14.9849 -14.9322 -14.9088 2.4158 2.5085 8.0119 8.0323 9.2067 9.2090 10.5342 10.5951 11.2233 11.2910 13.6388 13.7174 15.0841 15.1038 16.4613 16.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3202 -37.3202 -16.7112 -16.6704 -15.0634 -14.9896 -14.9060 -14.8850 2.3478 2.4356 8.1482 8.1717 9.0018 9.0358 10.0635 10.1433 11.7520 11.7741 13.7575 13.8158 14.9081 14.9394 16.9786 17.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -37.3202 -37.3202 -16.7113 -16.6702 -15.0666 -14.9880 -14.9065 -14.8830 2.3475 2.4351 8.0477 8.0592 9.3527 9.4420 9.8052 9.8242 11.7637 11.7966 13.6155 13.6707 15.0989 15.1141 17.0190 17.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -37.3202 -37.3202 -16.7112 -16.6704 -15.0634 -14.9896 -14.9060 -14.8850 2.3478 2.4356 8.1482 8.1717 9.0018 9.0358 10.0635 10.1433 11.7520 11.7741 13.7575 13.8158 14.9081 14.9394 16.9786 17.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.8489 ev ! total energy = -111.87465673 Ry Harris-Foulkes estimate = -111.87465673 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.56874450 Ry hartree contribution = 18.19179105 Ry xc contribution = -22.55799413 Ry ewald contribution = -83.93970915 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrC.save init_run : 3.53s CPU 23.80s WALL ( 1 calls) electrons : 45.89s CPU 49.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 4.65s WALL ( 1 calls) potinit : 0.34s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 37.92s CPU 38.64s WALL ( 11 calls) sum_band : 6.29s CPU 6.66s WALL ( 11 calls) v_of_rho : 0.26s CPU 1.56s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.23s CPU 0.92s WALL ( 12 calls) newd : 0.80s CPU 1.28s WALL ( 12 calls) mix_rho : 0.45s CPU 1.39s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.10s WALL ( 1955 calls) cegterg : 36.48s CPU 36.67s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.53s WALL ( 935 calls) addusdens : 0.24s CPU 0.32s WALL ( 11 calls) Called by *egterg: h_psi : 22.49s CPU 23.93s WALL ( 3311 calls) s_psi : 1.08s CPU 1.36s WALL ( 3311 calls) g_psi : 0.02s CPU 0.02s WALL ( 2291 calls) cdiaghg : 6.80s CPU 6.99s WALL ( 3226 calls) cegterg:over : 2.67s CPU 2.18s WALL ( 2291 calls) cegterg:upda : 0.11s CPU 0.17s WALL ( 2291 calls) cegterg:last : 0.02s CPU 0.09s WALL ( 935 calls) Called by h_psi: h_psi:vloc : 19.59s CPU 20.61s WALL ( 3311 calls) h_psi:vnl : 2.89s CPU 3.27s WALL ( 3311 calls) add_vuspsi : 0.30s CPU 0.98s WALL ( 3311 calls) General routines calbec : 3.77s CPU 2.80s WALL ( 4246 calls) fft : 0.44s CPU 1.77s WALL ( 356 calls) ffts : 0.11s CPU 0.23s WALL ( 92 calls) fftw : 23.08s CPU 23.98s WALL ( 265568 calls) interpolate : 0.19s CPU 0.34s WALL ( 92 calls) Parallel routines fft_scatter : 16.79s CPU 17.30s WALL ( 266016 calls) PWSCF : 0m55.83s CPU 1m48.65s WALL This run was terminated on: 7:38:49 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=