Program PWSCF v.5.1.1 starts on 27Aug2015 at 7:29:18 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 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 9 2 338 117 19 Max 18 10 3 343 126 25 Sum 847 433 139 16361 5817 1067 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.1333 a.u. unit-cell volume = 163.1453 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 41.0000 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)= 6.133333 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 Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 Ge 4.00 72.64000 Ge( 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 32, 16) NL pseudopotentials 0.01 Mb ( 16, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 339) G-vector shells 0.00 Mb ( 143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 32, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 7.99926, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 51.6 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 57.6 secs total energy = -24.10674990 Ry Harris-Foulkes estimate = -24.25616656 Ry estimated scf accuracy < 0.38522965 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 59.6 secs total energy = -24.14042720 Ry Harris-Foulkes estimate = -24.15007444 Ry estimated scf accuracy < 0.03000862 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 1.8 total cpu time spent up to now is 61.4 secs total energy = -24.14465580 Ry Harris-Foulkes estimate = -24.14505220 Ry estimated scf accuracy < 0.00478897 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 1.4 total cpu time spent up to now is 63.0 secs total energy = -24.14481455 Ry Harris-Foulkes estimate = -24.14485609 Ry estimated scf accuracy < 0.00010132 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.9 total cpu time spent up to now is 65.1 secs total energy = -24.14482556 Ry Harris-Foulkes estimate = -24.14482944 Ry estimated scf accuracy < 0.00000960 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -24.14482822 Ry Harris-Foulkes estimate = -24.14483224 Ry estimated scf accuracy < 0.00001089 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 68.4 secs total energy = -24.14482920 Ry Harris-Foulkes estimate = -24.14482944 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -24.14482930 Ry Harris-Foulkes estimate = -24.14482930 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -7.0072 -7.0072 8.4333 8.4333 8.4893 8.4893 8.4893 8.4893 12.0421 12.0421 14.4652 14.4652 14.8092 14.8092 14.8092 14.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -6.7834 -6.7834 7.0362 7.0362 8.2348 8.2348 8.2795 8.2795 12.5911 12.5911 14.7280 14.7280 14.9983 14.9983 15.1267 15.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -6.1241 -6.1241 4.4807 4.4807 7.7753 7.7753 7.8345 7.8345 12.5150 12.5150 15.4243 15.4243 15.6336 15.6336 15.8893 15.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.0864 -5.0864 1.9487 1.9487 7.3569 7.3569 7.4266 7.4266 12.1367 12.1367 15.5342 15.5342 15.6985 15.6985 17.0164 17.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -3.9513 -3.9513 0.0180 0.0180 7.1239 7.1239 7.1987 7.1987 11.9154 11.9154 15.3932 15.3932 15.5353 15.5353 17.4982 17.4982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -6.7834 -6.7834 7.0362 7.0362 8.2348 8.2348 8.2795 8.2795 12.5911 12.5911 14.7280 14.7280 14.9983 14.9983 15.1267 15.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -6.7086 -6.7086 7.2730 7.2730 7.7933 7.7933 7.8424 7.8424 13.0278 13.0278 13.7710 13.7710 15.4915 15.4915 15.6875 15.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.1934 -6.1927 5.2770 5.2999 7.2534 7.2617 7.4532 7.4913 13.1602 13.1805 13.9211 13.9481 16.1925 16.2254 16.3886 16.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -5.2742 -5.2719 2.8191 2.8304 6.8233 6.8571 6.9107 6.9184 12.8339 12.8566 14.7316 14.7368 16.5343 16.5539 16.6610 16.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -4.1105 -4.1046 0.6661 0.6685 6.3191 6.3562 6.7391 6.7422 12.6420 12.6568 14.7827 14.8021 16.3055 16.3087 17.5779 17.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -3.5635 -3.5542 -0.1384 -0.1360 5.9833 6.0148 6.9022 6.9036 12.6545 12.6625 14.8172 14.8333 16.0006 16.0030 18.0196 18.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.5043 -4.4993 1.3189 1.3237 5.9403 5.9728 7.3081 7.3090 12.8569 12.8622 15.1422 15.1581 15.8424 15.8462 17.3761 17.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -5.6231 -5.6209 3.6243 3.6432 6.2464 6.2897 7.8365 7.8374 13.1834 13.1867 15.2366 15.2693 15.6128 15.6189 16.4032 16.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.4142 -6.4135 5.8347 5.8756 7.0567 7.1182 8.2551 8.2560 13.1875 13.1887 14.5143 14.5894 15.1266 15.1435 16.0509 16.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -6.1241 -6.1241 4.4807 4.4807 7.7753 7.7753 7.8345 7.8345 12.5150 12.5150 15.4243 15.4243 15.6336 15.6336 15.8893 15.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.1934 -6.1927 5.2770 5.2999 7.2534 7.2617 7.4532 7.4913 13.1602 13.1805 13.9211 13.9481 16.1925 16.2254 16.3886 16.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -5.8242 -5.8242 5.1038 5.1038 6.5755 6.5755 6.6450 6.6450 12.1980 12.1980 13.7624 13.7624 17.3683 17.3683 17.5424 17.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -5.0414 -5.0390 3.4114 3.4390 5.8376 5.9044 6.1496 6.1570 12.0216 12.0441 13.8161 13.8212 17.3711 17.3945 18.1289 18.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -3.9429 -3.9348 1.4675 1.4838 4.9022 4.9625 6.0042 6.0064 12.1325 12.1391 14.8109 14.8119 17.2040 17.2600 18.0395 18.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -3.0445 -3.0261 0.2003 0.2010 4.1983 4.2490 6.2019 6.2030 12.3691 12.3781 15.4461 15.4480 17.5787 17.5888 18.0054 18.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -3.5988 -3.5850 0.9724 0.9828 3.9303 3.9826 6.6948 6.6956 12.9217 12.9440 15.5569 15.5670 17.0664 17.0731 17.6264 17.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -4.7287 -4.7224 2.5974 2.6314 4.4533 4.5195 7.3400 7.3406 13.5807 13.6115 15.4706 15.5033 16.2994 16.3404 16.4211 16.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -5.6231 -5.6209 3.6243 3.6432 6.2464 6.2897 7.8365 7.8374 13.1834 13.1867 15.2366 15.2693 15.6128 15.6189 16.4032 16.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.0864 -5.0864 1.9487 1.9487 7.3569 7.3569 7.4266 7.4266 12.1367 12.1367 15.5342 15.5342 15.6985 15.6985 17.0164 17.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -5.2742 -5.2719 2.8191 2.8304 6.8233 6.8571 6.9107 6.9184 12.8339 12.8566 14.7316 14.7368 16.5343 16.5539 16.6610 16.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -5.0414 -5.0390 3.4114 3.4390 5.8376 5.9044 6.1496 6.1570 12.0216 12.0441 13.8161 13.8212 17.3711 17.3945 18.1289 18.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -4.3985 -4.3985 2.6865 2.6865 5.5612 5.5612 5.6419 5.6419 10.8957 10.8957 12.7940 12.7940 19.3628 19.3628 19.5818 19.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 728 PWs) bands (ev): -3.4211 -3.4144 1.3660 1.3818 4.6338 4.6894 5.3780 5.3811 10.9744 10.9922 12.9583 12.9633 19.1200 19.1573 19.8575 19.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -2.4453 -2.4227 0.3273 0.3367 3.3686 3.4356 5.5204 5.5217 11.3905 11.3912 14.5833 14.5917 18.9671 19.0281 19.4403 19.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -2.6073 -2.5810 0.5063 0.5177 2.8497 2.9191 6.0008 6.0017 12.0329 12.0463 16.0331 16.0386 18.4425 18.4733 18.5889 18.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -3.5988 -3.5850 0.9724 0.9828 3.9303 3.9826 6.6948 6.6956 12.9217 12.9440 15.5569 15.5670 17.0664 17.0731 17.6264 17.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.5043 -4.4993 1.3189 1.3237 5.9403 5.9728 7.3081 7.3090 12.8569 12.8622 15.1422 15.1581 15.8424 15.8462 17.3761 17.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -3.9513 -3.9513 0.0180 0.0180 7.1239 7.1239 7.1987 7.1987 11.9154 11.9154 15.3932 15.3932 15.5353 15.5353 17.4982 17.4982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -4.1105 -4.1046 0.6661 0.6685 6.3191 6.3562 6.7391 6.7422 12.6420 12.6568 14.7827 14.8021 16.3055 16.3087 17.5779 17.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -3.9429 -3.9348 1.4675 1.4838 4.9022 4.9625 6.0042 6.0064 12.1325 12.1391 14.8109 14.8119 17.2040 17.2600 18.0395 18.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 728 PWs) bands (ev): -3.4211 -3.4144 1.3660 1.3818 4.6338 4.6894 5.3780 5.3811 10.9744 10.9922 12.9583 12.9633 19.1200 19.1573 19.8575 19.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -2.6174 -2.6174 0.3488 0.3488 5.0132 5.0132 5.0985 5.0985 10.1741 10.1741 11.9725 11.9725 20.6948 20.6949 20.8377 20.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -2.0458 -2.0287 -0.1873 -0.1872 4.2263 4.2755 5.1077 5.1102 10.5948 10.6110 12.5987 12.6043 20.4969 20.5111 20.6891 20.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -2.4453 -2.4227 0.3273 0.3367 3.3686 3.4356 5.5204 5.5217 11.3905 11.3912 14.5833 14.5917 18.9671 19.0281 19.4403 19.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -3.0445 -3.0261 0.2003 0.2010 4.1983 4.2490 6.2019 6.2030 12.3691 12.3781 15.4461 15.4480 17.5787 17.5888 18.0054 18.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -3.5635 -3.5542 -0.1384 -0.1360 5.9833 6.0148 6.9022 6.9036 12.6545 12.6625 14.8172 14.8333 16.0006 16.0030 18.0196 18.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.1934 -6.1927 5.2770 5.2999 7.2534 7.2617 7.4532 7.4913 13.1602 13.1805 13.9211 13.9481 16.1925 16.2254 16.3886 16.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.4142 -6.4135 5.8347 5.8756 7.0567 7.1182 8.2551 8.2560 13.1875 13.1887 14.5143 14.5894 15.1266 15.1435 16.0509 16.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -5.5445 -5.5422 4.0596 4.0982 5.7725 5.8413 7.2212 7.2714 13.3573 13.3781 14.0184 14.0483 16.3097 16.3998 17.0204 17.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -4.5271 -4.5208 2.1365 2.1560 4.9850 5.0417 6.6797 6.7293 13.3962 13.4038 14.5982 14.6287 16.1906 16.2870 17.6029 17.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -3.4219 -3.4080 0.3973 0.3993 4.7487 4.8022 6.2471 6.2991 13.3391 13.3454 14.4379 14.4929 16.9484 17.0025 18.1300 18.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -5.2742 -5.2719 2.8191 2.8304 6.8233 6.8571 6.9107 6.9184 12.8339 12.8566 14.7316 14.7368 16.5343 16.5539 16.6610 16.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -5.6231 -5.6209 3.6243 3.6432 6.2464 6.2897 7.8365 7.8374 13.1834 13.1867 15.2366 15.2693 15.6128 15.6189 16.4032 16.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -5.5445 -5.5422 4.0596 4.0982 5.7725 5.8413 7.2212 7.2714 13.3573 13.3781 14.0184 14.0483 16.3097 16.3998 17.0204 17.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -5.0414 -5.0390 3.4114 3.4390 5.8376 5.9044 6.1496 6.1570 12.0216 12.0441 13.8161 13.8212 17.3711 17.3945 18.1289 18.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -4.1562 -4.1501 2.2539 2.2819 4.7606 4.8355 5.6423 5.7157 12.1288 12.1618 13.7492 13.7522 17.2169 17.3149 19.2946 19.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -3.0605 -3.0443 0.9000 0.9164 3.8592 3.9305 5.2287 5.2897 12.5857 12.6076 14.8042 14.8099 16.8899 17.0052 19.6213 19.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -2.5956 -2.5695 0.3782 0.3836 3.3098 3.3752 5.3925 5.4430 13.0133 13.0310 15.4350 15.4592 17.1398 17.2300 19.4343 19.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 725 PWs) bands (ev): -3.4817 -3.4670 1.3337 1.3575 3.5205 3.5886 5.9865 6.0352 13.5706 13.5934 15.1474 15.1999 16.1672 16.2530 18.8711 18.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -4.5271 -4.5208 2.1365 2.1560 4.9850 5.0418 6.6797 6.7293 13.3962 13.4038 14.5982 14.6287 16.1906 16.2870 17.6029 17.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -4.1105 -4.1046 0.6661 0.6685 6.3191 6.3562 6.7391 6.7422 12.6420 12.6568 14.7827 14.8021 16.3055 16.3087 17.5779 17.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.5043 -4.4993 1.3189 1.3237 5.9403 5.9728 7.3081 7.3090 12.8569 12.8622 15.1422 15.1581 15.8424 15.8462 17.3761 17.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -4.5271 -4.5208 2.1365 2.1560 4.9850 5.0418 6.6797 6.7293 13.3962 13.4038 14.5982 14.6287 16.1906 16.2870 17.6029 17.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -4.1562 -4.1501 2.2539 2.2819 4.7606 4.8355 5.6423 5.7157 12.1288 12.1618 13.7492 13.7522 17.2169 17.3149 19.2946 19.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 728 PWs) bands (ev): -3.4211 -3.4144 1.3660 1.3818 4.6338 4.6894 5.3780 5.3811 10.9744 10.9922 12.9583 12.9633 19.1200 19.1573 19.8575 19.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -2.4763 -2.4598 0.3843 0.3927 4.3026 4.3865 4.5721 4.6478 11.4330 11.4650 13.1579 13.1601 18.9905 19.0821 20.4939 20.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -2.0107 -1.9772 0.0738 0.0752 3.2750 3.3428 4.7248 4.7704 12.2416 12.2653 14.6998 14.7063 18.3193 18.4313 19.3116 19.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -2.5956 -2.5695 0.3782 0.3836 3.3098 3.3752 5.3925 5.4430 13.0133 13.0310 15.4350 15.4592 17.1398 17.2300 19.4343 19.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -3.4219 -3.4080 0.3973 0.3993 4.7487 4.8022 6.2471 6.2991 13.3391 13.3454 14.4379 14.4929 16.9484 17.0025 18.1300 18.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -3.5635 -3.5542 -0.1384 -0.1360 5.9833 6.0148 6.9022 6.9036 12.6545 12.6625 14.8172 14.8333 16.0006 16.0030 18.0196 18.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -3.4219 -3.4080 0.3973 0.3993 4.7487 4.8022 6.2471 6.2991 13.3391 13.3454 14.4379 14.4929 16.9484 17.0025 18.1300 18.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -3.0605 -3.0443 0.9000 0.9164 3.8592 3.9305 5.2287 5.2897 12.5857 12.6076 14.8042 14.8099 16.8899 17.0052 19.6213 19.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -2.4763 -2.4598 0.3843 0.3927 4.3026 4.3865 4.5721 4.6478 11.4330 11.4650 13.1579 13.1601 18.9905 19.0821 20.4939 20.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -2.0458 -2.0287 -0.1873 -0.1872 4.2263 4.2755 5.1077 5.1102 10.5948 10.6110 12.5987 12.6043 20.4969 20.5111 20.6891 20.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -3.9429 -3.9348 1.4675 1.4838 4.9022 4.9625 6.0042 6.0064 12.1325 12.1391 14.8109 14.8119 17.2040 17.2600 18.0395 18.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -4.5271 -4.5208 2.1365 2.1560 4.9850 5.0417 6.6797 6.7293 13.3962 13.4038 14.5982 14.6287 16.1906 16.2870 17.6029 17.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -4.7287 -4.7224 2.5974 2.6314 4.4533 4.5195 7.3400 7.3406 13.5807 13.6115 15.4706 15.5033 16.2994 16.3404 16.4211 16.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -3.0605 -3.0443 0.9000 0.9164 3.8592 3.9305 5.2287 5.2897 12.5857 12.6076 14.8042 14.8099 16.8899 17.0052 19.6213 19.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -2.1688 -2.1363 0.3391 0.3453 3.3477 3.4212 4.2477 4.3167 13.6441 13.6470 15.3227 15.3276 16.6221 16.7576 18.9015 18.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -3.0445 -3.0261 0.2003 0.2010 4.1983 4.2490 6.2019 6.2030 12.3691 12.3781 15.4461 15.4480 17.5787 17.5888 18.0054 18.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -3.4219 -3.4080 0.3973 0.3993 4.7487 4.8022 6.2471 6.2991 13.3391 13.3454 14.4379 14.4929 16.9484 17.0025 18.1300 18.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -3.5988 -3.5850 0.9724 0.9828 3.9303 3.9826 6.6948 6.6956 12.9217 12.9440 15.5569 15.5670 17.0664 17.0731 17.6264 17.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 725 PWs) bands (ev): -3.4817 -3.4670 1.3337 1.3575 3.5205 3.5886 5.9865 6.0352 13.5706 13.5934 15.1474 15.1999 16.1672 16.2530 18.8711 18.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 726 PWs) bands (ev): -3.0605 -3.0443 0.9000 0.9164 3.8592 3.9305 5.2287 5.2897 12.5857 12.6076 14.8042 14.8099 16.8899 17.0052 19.6213 19.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -2.4453 -2.4227 0.3273 0.3367 3.3686 3.4356 5.5204 5.5217 11.3905 11.3912 14.5833 14.5917 18.9671 19.0281 19.4403 19.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 722 PWs) bands (ev): -2.0107 -1.9772 0.0738 0.0752 3.2750 3.3428 4.7248 4.7704 12.2416 12.2653 14.6998 14.7063 18.3193 18.4313 19.3116 19.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -2.1688 -2.1363 0.3391 0.3453 3.3477 3.4212 4.2477 4.3167 13.6441 13.6470 15.3227 15.3276 16.6221 16.7576 18.9015 18.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -2.5956 -2.5695 0.3782 0.3836 3.3098 3.3752 5.3925 5.4430 13.0133 13.0310 15.4350 15.4592 17.1398 17.2300 19.4343 19.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -2.6073 -2.5810 0.5063 0.5177 2.8497 2.9191 6.0008 6.0017 12.0329 12.0463 16.0331 16.0386 18.4425 18.4733 18.5889 18.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -2.5956 -2.5695 0.3782 0.3836 3.3098 3.3752 5.3925 5.4430 13.0133 13.0310 15.4350 15.4592 17.1398 17.2300 19.4343 19.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 9.5308 ev ! total energy = -24.14482931 Ry Harris-Foulkes estimate = -24.14482930 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.59041814 Ry hartree contribution = 2.44367838 Ry xc contribution = -11.30566417 Ry ewald contribution = -19.87326166 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeC.save init_run : 2.38s CPU 21.56s WALL ( 1 calls) electrons : 17.13s CPU 20.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 4.08s WALL ( 1 calls) potinit : 0.50s CPU 2.33s WALL ( 1 calls) Called by electrons: c_bands : 13.91s CPU 14.57s WALL ( 9 calls) sum_band : 2.31s CPU 2.91s WALL ( 9 calls) v_of_rho : 0.21s CPU 1.48s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.17s CPU 0.84s WALL ( 10 calls) newd : 0.15s CPU 0.64s WALL ( 10 calls) mix_rho : 0.34s CPU 1.41s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.69s WALL ( 1615 calls) cegterg : 12.95s CPU 13.37s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.13s WALL ( 765 calls) addusdens : 0.03s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 9.46s CPU 10.58s WALL ( 2323 calls) s_psi : 0.09s CPU 0.33s WALL ( 2323 calls) g_psi : 0.00s CPU 0.01s WALL ( 1473 calls) cdiaghg : 1.30s CPU 1.94s WALL ( 2238 calls) cegterg:over : 0.84s CPU 0.71s WALL ( 1473 calls) cegterg:upda : 0.02s CPU 0.04s WALL ( 1473 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 8.02s CPU 8.87s WALL ( 2323 calls) h_psi:vnl : 1.43s CPU 1.69s WALL ( 2323 calls) add_vuspsi : 0.04s CPU 0.22s WALL ( 2323 calls) General routines calbec : 1.99s CPU 1.65s WALL ( 3088 calls) fft : 0.54s CPU 1.30s WALL ( 294 calls) ffts : 0.10s CPU 0.13s WALL ( 76 calls) fftw : 9.16s CPU 10.20s WALL ( 141712 calls) interpolate : 0.16s CPU 0.20s WALL ( 76 calls) Parallel routines fft_scatter : 7.00s CPU 8.16s WALL ( 142082 calls) PWSCF : 0m23.88s CPU 1m16.17s WALL This run was terminated on: 7:30:32 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=