Program PWSCF v.5.1.1 starts on 27Aug2015 at 3:39:23 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 19 9 3 372 137 24 Max 20 10 4 375 149 27 Sum 913 475 151 17933 6855 1243 bravais-lattice index = 14 lattice parameter (alat) = 6.3338 a.u. unit-cell volume = 179.6683 (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 = 43.0000 Ry charge density cutoff = 325.0000 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)= 6.333768 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 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: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 16) NL pseudopotentials 0.01 Mb ( 20, 28) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 373) G-vector shells 0.00 Mb ( 150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 40, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 7.99949, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 35.9 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 40.9 secs total energy = -26.76553178 Ry Harris-Foulkes estimate = -26.82001101 Ry estimated scf accuracy < 0.16573386 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.9 secs total energy = -26.76825999 Ry Harris-Foulkes estimate = -26.77754592 Ry estimated scf accuracy < 0.02885262 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 44.7 secs total energy = -26.77088028 Ry Harris-Foulkes estimate = -26.77143638 Ry estimated scf accuracy < 0.00405414 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 1.4 total cpu time spent up to now is 46.4 secs total energy = -26.77115607 Ry Harris-Foulkes estimate = -26.77114861 Ry estimated scf accuracy < 0.00007374 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-07, avg # of iterations = 2.8 total cpu time spent up to now is 48.6 secs total energy = -26.77114039 Ry Harris-Foulkes estimate = -26.77116341 Ry estimated scf accuracy < 0.00009420 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 50.1 secs total energy = -26.77112795 Ry Harris-Foulkes estimate = -26.77114703 Ry estimated scf accuracy < 0.00004104 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 51.7 secs total energy = -26.77112997 Ry Harris-Foulkes estimate = -26.77113030 Ry estimated scf accuracy < 0.00000435 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.2 secs total energy = -26.77113020 Ry Harris-Foulkes estimate = -26.77113014 Ry estimated scf accuracy < 0.00000170 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 54.8 secs total energy = -26.77113024 Ry Harris-Foulkes estimate = -26.77113027 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 56.8 secs total energy = -26.77113033 Ry Harris-Foulkes estimate = -26.77113032 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -6.6437 -6.6437 8.8218 8.8218 9.0343 9.0343 9.0343 9.0343 12.1555 12.1555 12.3817 12.3817 12.3817 12.3817 14.0623 14.0623 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 ( 881 PWs) bands (ev): -6.4370 -6.4370 7.2921 7.2921 8.5313 8.5313 8.6672 8.6672 12.4813 12.4813 12.7434 12.7434 12.8718 12.8718 15.0751 15.0751 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 ( 872 PWs) bands (ev): -5.8299 -5.8299 4.6062 4.6062 7.8759 7.8759 8.0196 8.0196 12.2697 12.2697 13.5088 13.5088 13.6501 13.6501 16.8427 16.8427 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 ( 854 PWs) bands (ev): -4.8861 -4.8861 2.1093 2.1093 7.3553 7.3553 7.5027 7.5027 11.9936 11.9936 13.8071 13.8071 13.9254 13.9254 17.9608 17.9608 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 ( 859 PWs) bands (ev): -3.8938 -3.8938 0.3106 0.3106 7.0823 7.0823 7.2316 7.2316 11.8401 11.8401 13.7582 13.7582 13.8597 13.8597 18.1085 18.1085 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 ( 881 PWs) bands (ev): -6.4370 -6.4370 7.2921 7.2921 8.5313 8.5313 8.6672 8.6672 12.4813 12.4813 12.7434 12.7434 12.8718 12.8718 15.0751 15.0751 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 ( 881 PWs) bands (ev): -6.3678 -6.3678 7.7325 7.7325 7.9459 7.9459 8.0291 8.0291 11.6955 11.6955 13.5485 13.5485 13.6983 13.6983 14.8919 14.8919 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 ( 866 PWs) bands (ev): -5.8927 -5.8925 5.4724 5.5038 7.2445 7.2586 7.6029 7.6515 11.8754 11.9033 13.8521 13.8892 14.6129 14.6182 15.6896 15.7112 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 ( 854 PWs) bands (ev): -5.0522 -5.0515 2.9684 2.9852 6.7595 6.7853 6.9462 6.9676 12.2729 12.2898 13.8737 13.8870 14.9992 14.9994 16.3880 16.4171 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 ( 851 PWs) bands (ev): -4.0167 -4.0154 0.9093 0.9198 6.2839 6.3265 6.6724 6.6785 12.3074 12.3141 13.8637 13.8659 14.7709 14.7716 17.6876 17.7428 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 ( 849 PWs) bands (ev): -3.5571 -3.5554 0.1899 0.1990 5.9249 5.9601 6.8534 6.8560 12.3896 12.3899 13.9167 13.9197 14.4286 14.4290 18.4499 18.5016 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 ( 853 PWs) bands (ev): -4.3614 -4.3601 1.5191 1.5324 5.8642 5.9014 7.3256 7.3274 12.5995 12.6019 14.0937 14.0986 14.2194 14.2206 17.8869 17.9318 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 ( 865 PWs) bands (ev): -5.3700 -5.3693 3.7755 3.8043 6.1503 6.2034 7.9888 7.9906 12.8533 12.8616 13.6200 13.6248 14.3278 14.3581 16.6929 16.7042 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 ( 867 PWs) bands (ev): -6.0961 -6.0959 6.0842 6.1594 6.9644 7.0648 8.5913 8.5939 12.8332 12.8638 12.9111 12.9288 13.6483 13.7236 15.8880 15.9313 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 ( 872 PWs) bands (ev): -5.8299 -5.8299 4.6062 4.6062 7.8759 7.8759 8.0196 8.0196 12.2697 12.2697 13.5088 13.5088 13.6501 13.6501 16.8427 16.8427 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 ( 866 PWs) bands (ev): -5.8927 -5.8925 5.4724 5.5038 7.2445 7.2586 7.6029 7.6515 11.8754 11.9033 13.8521 13.8892 14.6129 14.6182 15.6896 15.7112 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 ( 853 PWs) bands (ev): -5.5524 -5.5524 5.4716 5.4716 6.4531 6.4531 6.5828 6.5828 10.8089 10.8089 14.1115 14.1115 15.8835 15.8835 16.0347 16.0347 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 ( 852 PWs) bands (ev): -4.8360 -4.8353 3.6484 3.6906 5.7095 5.7970 6.0226 6.0363 11.0764 11.0950 13.5982 13.6164 16.4195 16.4468 16.8004 16.8048 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 ( 854 PWs) bands (ev): -3.8518 -3.8501 1.7116 1.7446 4.8014 4.8714 5.8626 5.8666 11.4788 11.4799 14.6700 14.6941 16.2928 16.3498 16.7354 16.7424 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 ( 852 PWs) bands (ev): -3.0950 -3.0925 0.5532 0.5821 4.1127 4.1733 6.0723 6.0743 11.7354 11.7473 15.6848 15.6910 16.2352 16.2388 17.3329 17.4080 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 ( 851 PWs) bands (ev): -3.5558 -3.5531 1.2504 1.2902 3.8182 3.8868 6.6098 6.6112 12.2310 12.2503 15.5810 15.5905 15.7626 15.7710 17.8580 17.9048 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 ( 855 PWs) bands (ev): -4.5555 -4.5538 2.8284 2.8991 4.2543 4.3516 7.3553 7.3566 12.8451 12.8698 14.6260 14.6311 15.5836 15.6033 16.3236 16.3707 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 ( 865 PWs) bands (ev): -5.3700 -5.3693 3.7755 3.8043 6.1503 6.2034 7.9888 7.9906 12.8533 12.8616 13.6200 13.6248 14.3278 14.3581 16.6929 16.7042 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 ( 854 PWs) bands (ev): -4.8861 -4.8861 2.1093 2.1093 7.3553 7.3553 7.5027 7.5027 11.9936 11.9936 13.8071 13.8071 13.9254 13.9254 17.9608 17.9608 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 ( 854 PWs) bands (ev): -5.0522 -5.0515 2.9684 2.9852 6.7595 6.7853 6.9462 6.9676 12.2729 12.2898 13.8737 13.8870 14.9992 14.9994 16.3880 16.4171 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 ( 852 PWs) bands (ev): -4.8360 -4.8353 3.6484 3.6906 5.7095 5.7970 6.0226 6.0363 11.0764 11.0950 13.5982 13.6164 16.4195 16.4468 16.8004 16.8048 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 ( 846 PWs) bands (ev): -4.2522 -4.2522 2.9687 2.9687 5.3726 5.3726 5.5059 5.5059 10.2200 10.2200 12.1155 12.1155 18.3007 18.3007 18.4543 18.4543 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 ( 847 PWs) bands (ev): -3.3861 -3.3850 1.6847 1.7164 4.4533 4.5182 5.2107 5.2156 10.6044 10.6098 12.0837 12.1058 18.6898 18.7461 18.9316 18.9426 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 ( 851 PWs) bands (ev): -2.5876 -2.5863 0.7862 0.8411 3.2131 3.3006 5.3550 5.3572 10.9321 10.9409 14.0349 14.0683 18.3944 18.4374 18.5651 18.5898 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 ( 856 PWs) bands (ev): -2.7181 -2.7158 0.9468 1.0262 2.6834 2.7935 5.8561 5.8576 11.4492 11.4643 16.4896 16.4971 17.3072 17.3138 18.5162 18.6027 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 ( 851 PWs) bands (ev): -3.5558 -3.5531 1.2504 1.2902 3.8182 3.8868 6.6098 6.6112 12.2310 12.2503 15.5810 15.5905 15.7626 15.7710 17.8580 17.9048 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 ( 853 PWs) bands (ev): -4.3614 -4.3601 1.5191 1.5324 5.8642 5.9014 7.3256 7.3274 12.5995 12.6019 14.0937 14.0986 14.2194 14.2206 17.8869 17.9318 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 ( 859 PWs) bands (ev): -3.8938 -3.8938 0.3106 0.3106 7.0823 7.0823 7.2316 7.2316 11.8401 11.8401 13.7582 13.7582 13.8597 13.8597 18.1085 18.1085 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 ( 851 PWs) bands (ev): -4.0167 -4.0154 0.9093 0.9198 6.2839 6.3265 6.6724 6.6785 12.3074 12.3141 13.8637 13.8659 14.7709 14.7716 17.6876 17.7428 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 ( 854 PWs) bands (ev): -3.8518 -3.8501 1.7116 1.7446 4.8014 4.8714 5.8626 5.8666 11.4788 11.4799 14.6700 14.6941 16.2928 16.3498 16.7354 16.7424 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 ( 847 PWs) bands (ev): -3.3861 -3.3850 1.6847 1.7164 4.4533 4.5182 5.2107 5.2156 10.6044 10.6098 12.0837 12.1058 18.6898 18.7461 18.9316 18.9426 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 ( 850 PWs) bands (ev): -2.7234 -2.7234 0.7767 0.7767 4.8132 4.8132 4.9470 4.9470 10.1549 10.1549 10.7534 10.7534 20.2437 20.2437 20.4005 20.4005 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 ( 850 PWs) bands (ev): -2.3089 -2.3087 0.3821 0.4080 4.0550 4.1101 4.9344 4.9381 10.4877 10.4920 11.5035 11.5329 20.0407 20.0869 20.2344 20.2593 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 ( 851 PWs) bands (ev): -2.5876 -2.5863 0.7862 0.8411 3.2131 3.3006 5.3550 5.3572 10.9321 10.9409 14.0349 14.0683 18.3944 18.4374 18.5651 18.5898 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 ( 852 PWs) bands (ev): -3.0950 -3.0925 0.5532 0.5821 4.1127 4.1733 6.0723 6.0743 11.7354 11.7474 15.6848 15.6910 16.2352 16.2388 17.3329 17.4080 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 ( 849 PWs) bands (ev): -3.5571 -3.5554 0.1899 0.1990 5.9249 5.9601 6.8534 6.8560 12.3896 12.3899 13.9167 13.9197 14.4286 14.4290 18.4499 18.5016 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 ( 866 PWs) bands (ev): -5.8927 -5.8925 5.4724 5.5038 7.2445 7.2586 7.6029 7.6515 11.8754 11.9033 13.8521 13.8892 14.6129 14.6182 15.6896 15.7112 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 ( 867 PWs) bands (ev): -6.0961 -6.0959 6.0842 6.1594 6.9644 7.0648 8.5913 8.5939 12.8332 12.8638 12.9111 12.9288 13.6483 13.7236 15.8880 15.9313 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 ( 858 PWs) bands (ev): -5.2966 -5.2959 4.2911 4.3593 5.5756 5.6781 7.2529 7.3217 12.1203 12.1549 14.2441 14.3412 15.2109 15.2652 15.6733 15.8160 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 ( 857 PWs) bands (ev): -4.3739 -4.3723 2.3417 2.3787 4.8572 4.9300 6.6051 6.6679 12.7266 12.7470 14.1288 14.2314 15.4324 15.4877 16.5555 16.6749 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 ( 855 PWs) bands (ev): -3.4133 -3.4109 0.7006 0.7234 4.6708 4.7364 6.1165 6.1797 12.8870 12.8954 13.7489 13.8520 16.1599 16.2342 17.7604 17.8289 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 ( 854 PWs) bands (ev): -5.0522 -5.0515 2.9684 2.9852 6.7595 6.7853 6.9462 6.9676 12.2729 12.2898 13.8737 13.8870 14.9992 14.9994 16.3880 16.4171 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 ( 865 PWs) bands (ev): -5.3700 -5.3693 3.7755 3.8043 6.1503 6.2034 7.9888 7.9906 12.8533 12.8616 13.6200 13.6248 14.3278 14.3581 16.6929 16.7042 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 ( 858 PWs) bands (ev): -5.2966 -5.2959 4.2911 4.3593 5.5756 5.6781 7.2529 7.3217 12.1203 12.1549 14.2441 14.3412 15.2109 15.2652 15.6733 15.8160 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 ( 852 PWs) bands (ev): -4.8360 -4.8353 3.6484 3.6906 5.7095 5.7970 6.0226 6.0363 11.0764 11.0950 13.5982 13.6164 16.4195 16.4468 16.8004 16.8048 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 ( 856 PWs) bands (ev): -4.0357 -4.0343 2.5284 2.5807 4.5631 4.6727 5.4774 5.5743 11.5558 11.5909 13.1627 13.1783 16.3563 16.4732 18.2535 18.4047 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 ( 854 PWs) bands (ev): -3.0837 -3.0814 1.2487 1.3013 3.7117 3.8092 5.0511 5.1238 12.1873 12.2206 14.3900 14.4138 15.8923 16.0074 18.7284 18.8748 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 ( 856 PWs) bands (ev): -2.7115 -2.7092 0.8013 0.8589 3.1795 3.2726 5.2244 5.2811 12.5773 12.6076 15.2222 15.2898 16.6754 16.7119 18.0504 18.2105 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 ( 851 PWs) bands (ev): -3.4459 -3.4431 1.6484 1.7206 3.3463 3.4512 5.8448 5.9018 13.1306 13.1483 14.6457 14.7672 15.5783 15.5957 18.1470 18.2926 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 ( 857 PWs) bands (ev): -4.3739 -4.3723 2.3417 2.3787 4.8572 4.9300 6.6051 6.6679 12.7266 12.7470 14.1288 14.2314 15.4324 15.4877 16.5555 16.6749 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 ( 851 PWs) bands (ev): -4.0167 -4.0154 0.9093 0.9198 6.2839 6.3265 6.6724 6.6785 12.3074 12.3141 13.8637 13.8659 14.7709 14.7716 17.6876 17.7428 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 ( 853 PWs) bands (ev): -4.3614 -4.3601 1.5191 1.5324 5.8642 5.9014 7.3256 7.3274 12.5995 12.6019 14.0937 14.0986 14.2194 14.2206 17.8869 17.9318 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 ( 857 PWs) bands (ev): -4.3739 -4.3723 2.3417 2.3787 4.8572 4.9300 6.6051 6.6679 12.7266 12.7470 14.1288 14.2314 15.4324 15.4877 16.5555 16.6749 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 ( 856 PWs) bands (ev): -4.0357 -4.0343 2.5284 2.5807 4.5631 4.6727 5.4774 5.5743 11.5558 11.5909 13.1627 13.1783 16.3563 16.4732 18.2535 18.4047 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 ( 847 PWs) bands (ev): -3.3861 -3.3850 1.6847 1.7164 4.4533 4.5182 5.2107 5.2156 10.6044 10.6098 12.0837 12.1058 18.6898 18.7461 18.9316 18.9426 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 ( 854 PWs) bands (ev): -2.6055 -2.6045 0.8318 0.8697 4.1102 4.2278 4.3947 4.4935 11.4465 11.4781 11.9712 11.9882 18.4123 18.5341 19.8524 20.0036 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 ( 857 PWs) bands (ev): -2.2645 -2.2643 0.6431 0.7075 3.0995 3.1950 4.5568 4.6044 11.9697 12.0025 14.0525 14.0834 17.7308 17.8395 18.2273 18.2866 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 ( 856 PWs) bands (ev): -2.7115 -2.7092 0.8013 0.8589 3.1795 3.2726 5.2244 5.2811 12.5773 12.6076 15.2222 15.2898 16.6754 16.7119 18.0504 18.2105 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 ( 855 PWs) bands (ev): -3.4133 -3.4109 0.7006 0.7234 4.6708 4.7364 6.1165 6.1797 12.8870 12.8954 13.7489 13.8520 16.1599 16.2342 17.7604 17.8289 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 ( 849 PWs) bands (ev): -3.5571 -3.5554 0.1899 0.1990 5.9249 5.9601 6.8534 6.8560 12.3896 12.3899 13.9167 13.9197 14.4286 14.4290 18.4499 18.5016 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 ( 855 PWs) bands (ev): -3.4133 -3.4109 0.7006 0.7234 4.6708 4.7364 6.1165 6.1797 12.8870 12.8954 13.7489 13.8520 16.1599 16.2342 17.7604 17.8289 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 ( 854 PWs) bands (ev): -3.0837 -3.0814 1.2487 1.3013 3.7117 3.8092 5.0511 5.1238 12.1873 12.2206 14.3900 14.4138 15.8923 16.0074 18.7284 18.8748 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 ( 854 PWs) bands (ev): -2.6055 -2.6045 0.8318 0.8697 4.1102 4.2278 4.3947 4.4935 11.4465 11.4781 11.9712 11.9882 18.4123 18.5341 19.8524 20.0036 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 ( 850 PWs) bands (ev): -2.3089 -2.3087 0.3821 0.4080 4.0550 4.1101 4.9344 4.9381 10.4877 10.4920 11.5035 11.5329 20.0407 20.0869 20.2344 20.2593 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 ( 854 PWs) bands (ev): -3.8518 -3.8501 1.7116 1.7446 4.8014 4.8714 5.8626 5.8666 11.4788 11.4799 14.6700 14.6941 16.2928 16.3498 16.7354 16.7424 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 ( 857 PWs) bands (ev): -4.3739 -4.3723 2.3417 2.3787 4.8572 4.9300 6.6051 6.6679 12.7266 12.7470 14.1288 14.2314 15.4324 15.4877 16.5555 16.6749 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 ( 855 PWs) bands (ev): -4.5555 -4.5538 2.8284 2.8991 4.2543 4.3516 7.3553 7.3566 12.8451 12.8698 14.6260 14.6311 15.5836 15.6033 16.3236 16.3707 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 ( 854 PWs) bands (ev): -3.0837 -3.0814 1.2487 1.3013 3.7117 3.8092 5.0511 5.1238 12.1873 12.2206 14.3900 14.4138 15.8923 16.0074 18.7284 18.8748 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 ( 861 PWs) bands (ev): -2.3680 -2.3670 0.8622 0.9385 3.1508 3.2697 4.0846 4.1606 13.8997 13.9070 14.7222 14.7272 15.4556 15.5769 17.5529 17.6658 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 ( 852 PWs) bands (ev): -3.0950 -3.0925 0.5532 0.5821 4.1127 4.1733 6.0723 6.0743 11.7354 11.7473 15.6848 15.6910 16.2352 16.2388 17.3329 17.4080 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 ( 855 PWs) bands (ev): -3.4133 -3.4109 0.7006 0.7234 4.6708 4.7364 6.1165 6.1797 12.8870 12.8954 13.7489 13.8520 16.1599 16.2342 17.7604 17.8289 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 ( 851 PWs) bands (ev): -3.5558 -3.5531 1.2504 1.2902 3.8182 3.8868 6.6098 6.6112 12.2310 12.2503 15.5810 15.5905 15.7626 15.7710 17.8580 17.9048 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 ( 851 PWs) bands (ev): -3.4459 -3.4431 1.6484 1.7206 3.3463 3.4512 5.8448 5.9018 13.1306 13.1483 14.6457 14.7672 15.5783 15.5957 18.1470 18.2926 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 ( 854 PWs) bands (ev): -3.0837 -3.0814 1.2487 1.3013 3.7117 3.8092 5.0511 5.1238 12.1873 12.2206 14.3900 14.4138 15.8923 16.0074 18.7284 18.8748 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 ( 851 PWs) bands (ev): -2.5876 -2.5863 0.7862 0.8411 3.2131 3.3006 5.3550 5.3572 10.9321 10.9409 14.0349 14.0683 18.3944 18.4374 18.5651 18.5898 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 ( 857 PWs) bands (ev): -2.2645 -2.2643 0.6431 0.7075 3.0995 3.1950 4.5568 4.6044 11.9697 12.0025 14.0525 14.0834 17.7308 17.8395 18.2273 18.2866 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 ( 861 PWs) bands (ev): -2.3680 -2.3670 0.8622 0.9385 3.1508 3.2697 4.0846 4.1606 13.8997 13.9070 14.7222 14.7272 15.4556 15.5769 17.5529 17.6658 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 ( 856 PWs) bands (ev): -2.7115 -2.7092 0.8013 0.8589 3.1795 3.2726 5.2244 5.2811 12.5773 12.6076 15.2222 15.2898 16.6754 16.7119 18.0504 18.2105 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 ( 856 PWs) bands (ev): -2.7181 -2.7158 0.9468 1.0262 2.6834 2.7935 5.8561 5.8576 11.4492 11.4643 16.4896 16.4971 17.3072 17.3138 18.5162 18.6028 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 ( 856 PWs) bands (ev): -2.7115 -2.7092 0.8013 0.8589 3.1795 3.2726 5.2244 5.2811 12.5773 12.6076 15.2222 15.2898 16.6754 16.7119 18.0504 18.2105 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 9.4189 ev ! total energy = -26.77113035 Ry Harris-Foulkes estimate = -26.77113033 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.61657446 Ry hartree contribution = 1.21999344 Ry xc contribution = -14.51867970 Ry ewald contribution = -20.08901854 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BAs.save init_run : 8.04s CPU 19.93s WALL ( 1 calls) electrons : 20.46s CPU 23.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 3.09s WALL ( 1 calls) potinit : 0.21s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 16.86s CPU 17.41s WALL ( 11 calls) sum_band : 3.00s CPU 3.50s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.91s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.53s WALL ( 12 calls) newd : 0.26s CPU 0.41s WALL ( 12 calls) mix_rho : 0.29s CPU 1.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 1955 calls) cegterg : 15.82s CPU 16.28s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.13s WALL ( 935 calls) addusdens : 0.06s CPU 0.09s WALL ( 11 calls) Called by *egterg: h_psi : 11.72s CPU 12.99s WALL ( 2507 calls) s_psi : 0.07s CPU 0.32s WALL ( 2507 calls) g_psi : 0.01s CPU 0.04s WALL ( 1487 calls) cdiaghg : 1.40s CPU 1.93s WALL ( 2422 calls) cegterg:over : 1.01s CPU 0.81s WALL ( 1487 calls) cegterg:upda : 0.02s CPU 0.05s WALL ( 1487 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 935 calls) Called by h_psi: h_psi:vloc : 10.23s CPU 11.11s WALL ( 2507 calls) h_psi:vnl : 1.49s CPU 1.86s WALL ( 2507 calls) add_vuspsi : 0.02s CPU 0.20s WALL ( 2507 calls) General routines calbec : 2.03s CPU 1.85s WALL ( 3442 calls) fft : 0.55s CPU 1.21s WALL ( 356 calls) ffts : 0.03s CPU 0.12s WALL ( 92 calls) fftw : 11.79s CPU 12.93s WALL ( 170428 calls) interpolate : 0.10s CPU 0.21s WALL ( 92 calls) Parallel routines fft_scatter : 8.83s CPU 9.82s WALL ( 170876 calls) PWSCF : 0m33.31s CPU 1m 3.24s WALL This run was terminated on: 3:40:26 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=