Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42: 8 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 26 8 2475 549 93 Max 74 27 9 2477 569 96 Sum 2635 967 301 89115 20107 3383 bravais-lattice index = 14 lattice parameter (alat) = 6.6171 a.u. unit-cell volume = 204.8700 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.617051 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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: /users/gautes/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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 1.00) Al 3.00 26.98150 Al( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 89115 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 154, 18) NL pseudopotentials 0.07 Mb ( 77, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2476) G-vector shells 0.00 Mb ( 587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 154, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 62, 2, 18) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 9.99730, renormalised to 10.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.0 secs total energy = -40.72058811 Ry Harris-Foulkes estimate = -40.89241721 Ry estimated scf accuracy < 0.26649246 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 2.1 total cpu time spent up to now is 13.3 secs total energy = -40.79255127 Ry Harris-Foulkes estimate = -40.83586032 Ry estimated scf accuracy < 0.08387709 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -40.80917492 Ry Harris-Foulkes estimate = -40.80904963 Ry estimated scf accuracy < 0.00069955 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 4.2 total cpu time spent up to now is 23.0 secs total energy = -40.80939564 Ry Harris-Foulkes estimate = -40.80939395 Ry estimated scf accuracy < 0.00003427 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 1.7 total cpu time spent up to now is 26.8 secs total energy = -40.80939884 Ry Harris-Foulkes estimate = -40.80939882 Ry estimated scf accuracy < 0.00000032 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.7 secs total energy = -40.80939903 Ry Harris-Foulkes estimate = -40.80939906 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 1.6 total cpu time spent up to now is 35.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -91.6581 -91.6581 -3.8499 -3.8499 9.0570 9.0570 9.0612 9.0612 9.0612 9.0612 11.3709 11.3709 11.3904 11.3904 11.3904 11.3904 14.8511 14.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 2550 PWs) bands (ev): -91.6581 -91.6581 -3.6603 -3.6603 7.5607 7.5607 8.6913 8.6913 8.6956 8.6956 11.8751 11.8751 11.8867 11.8867 12.2088 12.2088 15.2497 15.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 2547 PWs) bands (ev): -91.6580 -91.6580 -3.0968 -3.0968 5.2559 5.2559 8.1166 8.1166 8.1219 8.1219 12.4148 12.4148 12.4253 12.4253 12.7512 12.7512 15.7918 15.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2527 PWs) bands (ev): -91.6580 -91.6580 -2.1825 -2.1825 3.0619 3.0619 7.6982 7.6982 7.7038 7.7038 12.1534 12.1534 12.1645 12.1646 12.8914 12.8914 15.8050 15.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 2509 PWs) bands (ev): -91.6580 -91.6580 -1.0488 -1.0488 1.2659 1.2659 7.4920 7.4920 7.4975 7.4975 11.8006 11.8006 11.8123 11.8123 12.9124 12.9124 15.7066 15.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 2550 PWs) bands (ev): -91.6581 -91.6581 -3.6603 -3.6603 7.5607 7.5607 8.6913 8.6913 8.6956 8.6956 11.8751 11.8751 11.8867 11.8867 12.2088 12.2088 15.2497 15.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 2549 PWs) bands (ev): -91.6581 -91.6581 -3.5971 -3.5971 7.9796 7.9796 7.9831 7.9831 8.3537 8.3537 11.1462 11.1462 12.7456 12.7456 12.7542 12.7542 14.4259 14.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 2539 PWs) bands (ev): -91.6580 -91.6580 -3.1578 -3.1578 6.0789 6.0798 7.3325 7.3325 8.0743 8.0760 11.3864 11.3871 13.4470 13.4530 13.5644 13.5696 13.5851 13.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 2524 PWs) bands (ev): -91.6580 -91.6580 -2.3578 -2.3576 3.8837 3.8841 6.9558 6.9558 7.4818 7.4830 11.4051 11.4072 13.4838 13.4838 13.7216 13.7218 14.1781 14.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 2510 PWs) bands (ev): -91.6580 -91.6580 -1.2637 -1.2632 1.9365 1.9367 6.8890 6.8898 6.8953 6.8954 11.2276 11.2298 12.8829 12.8829 13.7750 13.7756 15.6795 15.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 2523 PWs) bands (ev): -91.6580 -91.6580 -0.6200 -0.6189 1.0747 1.0756 6.4794 6.4798 7.1351 7.1351 11.4046 11.4073 12.4440 12.4440 13.7559 13.7561 16.3492 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -1.6509 -1.6505 2.5418 2.5419 6.3350 6.3353 7.6326 7.6327 11.9505 11.9544 12.3257 12.3257 13.7136 13.7143 16.0909 16.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 2530 PWs) bands (ev): -91.6580 -91.6580 -2.6634 -2.6632 4.6022 4.6027 6.5037 6.5043 8.2858 8.2858 12.3161 12.3162 12.6470 12.6531 13.6160 13.6182 15.1801 15.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 2553 PWs) bands (ev): -91.6580 -91.6580 -3.3459 -3.3459 6.6618 6.6641 7.1329 7.1353 8.8365 8.8365 11.8607 11.8607 12.7407 12.7478 13.0099 13.0149 14.9861 14.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 2547 PWs) bands (ev): -91.6580 -91.6580 -3.0968 -3.0968 5.2559 5.2559 8.1166 8.1166 8.1219 8.1219 12.4148 12.4148 12.4253 12.4253 12.7512 12.7512 15.7918 15.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 2539 PWs) bands (ev): -91.6580 -91.6580 -3.1578 -3.1578 6.0789 6.0798 7.3325 7.3325 8.0743 8.0760 11.3864 11.3871 13.4470 13.4530 13.5644 13.5696 13.5851 13.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 2533 PWs) bands (ev): -91.6580 -91.6580 -2.8443 -2.8443 6.5997 6.5997 6.6054 6.6054 6.7334 6.7334 10.6024 10.6024 11.7984 11.7984 14.8807 14.8807 14.8879 14.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -2.1668 -2.1666 4.8115 4.8138 6.1563 6.1564 6.2907 6.2944 10.5438 10.5451 11.6066 11.6095 15.3779 15.3780 15.5256 15.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -1.1666 -1.1659 2.9164 2.9170 5.4763 5.4789 6.0509 6.0509 10.3909 10.3923 13.2170 13.2193 14.9019 14.9019 15.6583 15.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -0.1688 -0.1665 1.5353 1.5369 4.8105 4.8120 6.2917 6.2917 10.5687 10.5707 14.3020 14.3021 15.1016 15.1017 15.9347 15.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 2525 PWs) bands (ev): -91.6580 -91.6580 -0.8009 -0.7996 2.3705 2.3712 4.4684 4.4694 6.8499 6.8499 11.1033 11.1062 13.8869 13.8870 15.3038 15.3040 16.5723 16.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 2533 PWs) bands (ev): -91.6580 -91.6580 -1.8743 -1.8738 3.9825 3.9837 4.7279 4.7298 7.6267 7.6267 11.9101 11.9146 13.3129 13.3130 15.0535 15.0536 15.1185 15.1196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 2530 PWs) bands (ev): -91.6580 -91.6580 -2.6634 -2.6632 4.6022 4.6027 6.5037 6.5043 8.2858 8.2858 12.3161 12.3162 12.6470 12.6531 13.6160 13.6182 15.1802 15.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2527 PWs) bands (ev): -91.6580 -91.6580 -2.1825 -2.1825 3.0619 3.0619 7.6982 7.6982 7.7038 7.7038 12.1534 12.1534 12.1645 12.1646 12.8914 12.8914 15.8050 15.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2524 PWs) bands (ev): -91.6580 -91.6580 -2.3578 -2.3576 3.8837 3.8841 6.9558 6.9558 7.4818 7.4830 11.4051 11.4072 13.4838 13.4838 13.7216 13.7218 14.1781 14.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -2.1668 -2.1666 4.8115 4.8138 6.1563 6.1564 6.2907 6.2944 10.5438 10.5451 11.6066 11.6095 15.3779 15.3780 15.5256 15.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2502 PWs) bands (ev): -91.6580 -91.6580 -1.6156 -1.6156 4.6252 4.6252 5.6131 5.6131 5.6198 5.6198 9.7265 9.7265 10.3843 10.3843 16.9436 16.9436 16.9505 16.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 2515 PWs) bands (ev): -91.6580 -91.6580 -0.7381 -0.7376 3.4282 3.4308 4.6736 4.6784 5.4171 5.4171 9.6587 9.6588 10.9212 10.9225 17.1832 17.1833 17.4909 17.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 2519 PWs) bands (ev): -91.6580 -91.6580 0.2777 0.2801 2.3665 2.3672 3.4661 3.4706 5.5758 5.5758 9.8630 9.8639 12.8498 12.8512 16.6305 16.6306 17.4846 17.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2526 PWs) bands (ev): -91.6580 -91.6580 0.2009 0.2041 2.4074 2.4090 3.0146 3.0171 6.0770 6.0770 10.3457 10.3476 15.2492 15.2494 15.7321 15.7323 17.2536 17.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 2525 PWs) bands (ev): -91.6580 -91.6580 -0.8009 -0.7996 2.3705 2.3712 4.4684 4.4694 6.8499 6.8499 11.1033 11.1062 13.8869 13.8870 15.3038 15.3040 16.5723 16.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -1.6509 -1.6505 2.5418 2.5419 6.3350 6.3353 7.6326 7.6327 11.9505 11.9544 12.3257 12.3257 13.7136 13.7143 16.0909 16.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 2509 PWs) bands (ev): -91.6580 -91.6580 -1.0488 -1.0488 1.2659 1.2659 7.4920 7.4920 7.4975 7.4975 11.8006 11.8006 11.8123 11.8123 12.9124 12.9124 15.7066 15.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 2510 PWs) bands (ev): -91.6580 -91.6580 -1.2637 -1.2632 1.9365 1.9367 6.8890 6.8898 6.8953 6.8954 11.2276 11.2298 12.8829 12.8829 13.7750 13.7756 15.6795 15.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -1.1666 -1.1659 2.9164 2.9170 5.4763 5.4789 6.0509 6.0509 10.3909 10.3923 13.2170 13.2193 14.9019 14.9019 15.6583 15.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 2515 PWs) bands (ev): -91.6580 -91.6580 -0.7381 -0.7376 3.4282 3.4308 4.6736 4.6784 5.4171 5.4171 9.6587 9.6588 10.9212 10.9225 17.1832 17.1833 17.4909 17.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 2498 PWs) bands (ev): -91.6580 -91.6580 -0.0241 -0.0241 2.4554 2.4554 5.1088 5.1088 5.1160 5.1160 8.9875 8.9875 10.0389 10.0389 18.7168 18.7168 18.7203 18.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4976 0.4976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 2506 PWs) bands (ev): -91.6580 -91.6580 0.5797 0.5815 1.9487 1.9487 4.2581 4.2614 5.1669 5.1669 9.3394 9.3398 10.7417 10.7425 18.4956 18.4957 18.7596 18.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 2519 PWs) bands (ev): -91.6580 -91.6580 0.2777 0.2801 2.3665 2.3672 3.4661 3.4706 5.5758 5.5758 9.8630 9.8639 12.8498 12.8512 16.6305 16.6306 17.4846 17.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -0.1688 -0.1665 1.5353 1.5369 4.8105 4.8120 6.2917 6.2917 10.5687 10.5707 14.3020 14.3021 15.1016 15.1017 15.9347 15.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 2523 PWs) bands (ev): -91.6580 -91.6580 -0.6200 -0.6189 1.0747 1.0756 6.4794 6.4798 7.1351 7.1351 11.4046 11.4073 12.4440 12.4440 13.7559 13.7561 16.3492 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 2539 PWs) bands (ev): -91.6580 -91.6580 -3.1578 -3.1578 6.0789 6.0798 7.3325 7.3325 8.0743 8.0760 11.3864 11.3871 13.4470 13.4530 13.5644 13.5696 13.5851 13.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2553 PWs) bands (ev): -91.6580 -91.6580 -3.3459 -3.3459 6.6618 6.6641 7.1329 7.1353 8.8365 8.8365 11.8607 11.8607 12.7407 12.7478 13.0099 13.0149 14.9860 14.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -2.5991 -2.5990 5.2706 5.2729 5.8822 5.8843 7.6405 7.6436 11.6402 11.6406 12.6113 12.6120 13.7821 13.7906 14.8297 14.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -1.6948 -1.6943 3.4358 3.4364 5.4176 5.4194 6.9045 6.9080 11.7020 11.7049 12.9528 12.9560 14.0363 14.0441 15.3849 15.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 2505 PWs) bands (ev): -91.6580 -91.6580 -0.5823 -0.5808 1.7209 1.7218 5.4093 5.4125 6.3032 6.3082 11.5499 11.5524 12.7576 12.7601 15.3523 15.3550 15.9225 15.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 2524 PWs) bands (ev): -91.6580 -91.6580 -2.3578 -2.3576 3.8837 3.8841 6.9558 6.9558 7.4818 7.4830 11.4051 11.4072 13.4838 13.4838 13.7216 13.7218 14.1781 14.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 2530 PWs) bands (ev): -91.6580 -91.6580 -2.6634 -2.6632 4.6022 4.6027 6.5037 6.5043 8.2858 8.2858 12.3161 12.3162 12.6470 12.6531 13.6160 13.6182 15.1801 15.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -2.5991 -2.5990 5.2706 5.2729 5.8822 5.8843 7.6405 7.6436 11.6402 11.6406 12.6113 12.6120 13.7821 13.7906 14.8297 14.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -2.1668 -2.1666 4.8115 4.8138 6.1563 6.1564 6.2907 6.2944 10.5438 10.5451 11.6066 11.6095 15.3779 15.3780 15.5256 15.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 2529 PWs) bands (ev): -91.6580 -91.6580 -1.3852 -1.3847 4.0826 4.0857 4.9480 4.9502 5.6640 5.6696 10.8584 10.8595 11.4481 11.4493 15.2098 15.2164 16.9958 17.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -0.3359 -0.3344 2.6922 2.6931 4.3116 4.3157 5.1454 5.1509 11.0498 11.0517 13.0077 13.0094 14.7326 14.7391 17.4478 17.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 2524 PWs) bands (ev): -91.6580 -91.6580 0.2347 0.2380 1.9943 1.9965 3.7995 3.8018 5.3783 5.3820 11.3565 11.3583 13.9424 13.9436 15.5258 15.5300 16.3061 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 2510 PWs) bands (ev): -91.6580 -91.6580 -0.7223 -0.7209 3.0633 3.0640 3.8415 3.8434 6.0490 6.0523 11.8936 11.8953 13.4080 13.4095 14.2968 14.3048 17.0998 17.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -1.6948 -1.6943 3.4358 3.4364 5.4176 5.4194 6.9045 6.9080 11.7020 11.7049 12.9528 12.9560 14.0363 14.0441 15.3849 15.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 2510 PWs) bands (ev): -91.6580 -91.6580 -1.2637 -1.2632 1.9365 1.9367 6.8890 6.8898 6.8953 6.8954 11.2276 11.2298 12.8829 12.8829 13.7750 13.7756 15.6795 15.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 2518 PWs) bands (ev): -91.6580 -91.6580 -1.6509 -1.6505 2.5418 2.5419 6.3350 6.3353 7.6326 7.6327 11.9505 11.9544 12.3257 12.3257 13.7136 13.7143 16.0909 16.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -1.6948 -1.6943 3.4358 3.4364 5.4176 5.4194 6.9045 6.9080 11.7020 11.7049 12.9528 12.9560 14.0363 14.0441 15.3849 15.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 2529 PWs) bands (ev): -91.6580 -91.6580 -1.3852 -1.3847 4.0826 4.0857 4.9480 4.9502 5.6640 5.6696 10.8584 10.8595 11.4481 11.4493 15.2098 15.2164 16.9958 17.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 2515 PWs) bands (ev): -91.6580 -91.6580 -0.7381 -0.7376 3.4282 3.4308 4.6736 4.6784 5.4171 5.4171 9.6587 9.6588 10.9212 10.9225 17.1832 17.1833 17.4909 17.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 2525 PWs) bands (ev): -91.6580 -91.6580 0.1589 0.1604 2.5764 2.5777 4.4462 4.4527 4.4894 4.4952 10.2325 10.2342 11.1342 11.1344 16.9439 16.9480 18.4311 18.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 2521 PWs) bands (ev): -91.6580 -91.6580 0.7413 0.7454 2.3412 2.3416 3.1757 3.1809 4.7301 4.7332 10.8172 10.8189 12.8986 12.8996 16.2812 16.2832 16.6898 16.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 2524 PWs) bands (ev): -91.6580 -91.6580 0.2347 0.2380 1.9943 1.9965 3.7995 3.8018 5.3783 5.3820 11.3565 11.3583 13.9424 13.9436 15.5258 15.5300 16.3061 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 2505 PWs) bands (ev): -91.6580 -91.6580 -0.5823 -0.5808 1.7209 1.7218 5.4093 5.4125 6.3032 6.3082 11.5499 11.5524 12.7576 12.7601 15.3523 15.3550 15.9225 15.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 2523 PWs) bands (ev): -91.6580 -91.6580 -0.6200 -0.6189 1.0747 1.0756 6.4794 6.4798 7.1351 7.1351 11.4046 11.4073 12.4440 12.4440 13.7559 13.7561 16.3492 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 2505 PWs) bands (ev): -91.6580 -91.6580 -0.5823 -0.5808 1.7209 1.7218 5.4093 5.4125 6.3032 6.3082 11.5499 11.5524 12.7576 12.7601 15.3523 15.3550 15.9225 15.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -0.3359 -0.3344 2.6922 2.6931 4.3116 4.3157 5.1454 5.1509 11.0498 11.0517 13.0077 13.0094 14.7326 14.7391 17.4478 17.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 2525 PWs) bands (ev): -91.6580 -91.6580 0.1589 0.1604 2.5764 2.5777 4.4462 4.4527 4.4894 4.4952 10.2325 10.2342 11.1342 11.1344 16.9439 16.9480 18.4311 18.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 2506 PWs) bands (ev): -91.6580 -91.6580 0.5797 0.5815 1.9487 1.9487 4.2581 4.2614 5.1669 5.1669 9.3394 9.3398 10.7417 10.7425 18.4956 18.4957 18.7596 18.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -1.1666 -1.1659 2.9164 2.9170 5.4763 5.4789 6.0509 6.0509 10.3909 10.3923 13.2170 13.2193 14.9019 14.9019 15.6583 15.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -1.6948 -1.6943 3.4358 3.4364 5.4176 5.4194 6.9045 6.9080 11.7020 11.7049 12.9528 12.9560 14.0363 14.0441 15.3849 15.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2533 PWs) bands (ev): -91.6580 -91.6580 -1.8743 -1.8738 3.9825 3.9837 4.7279 4.7298 7.6267 7.6267 11.9101 11.9146 13.3129 13.3130 15.0535 15.0536 15.1185 15.1196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -0.3359 -0.3344 2.6922 2.6931 4.3116 4.3157 5.1454 5.1509 11.0498 11.0517 13.0077 13.0094 14.7326 14.7391 17.4478 17.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 2519 PWs) bands (ev): -91.6580 -91.6580 0.5844 0.5882 2.6286 2.6297 3.4098 3.4128 4.0907 4.0966 12.4008 12.4012 13.3845 13.3856 14.4552 14.4619 16.0490 16.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 2526 PWs) bands (ev): -91.6580 -91.6580 -0.1688 -0.1665 1.5353 1.5369 4.8105 4.8120 6.2917 6.2917 10.5687 10.5707 14.3020 14.3021 15.1016 15.1017 15.9347 15.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 2505 PWs) bands (ev): -91.6580 -91.6580 -0.5823 -0.5808 1.7209 1.7218 5.4093 5.4125 6.3032 6.3082 11.5499 11.5524 12.7576 12.7601 15.3523 15.3550 15.9225 15.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 2525 PWs) bands (ev): -91.6580 -91.6580 -0.8009 -0.7996 2.3705 2.3712 4.4684 4.4694 6.8499 6.8499 11.1033 11.1062 13.8869 13.8870 15.3038 15.3040 16.5723 16.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 2510 PWs) bands (ev): -91.6580 -91.6580 -0.7223 -0.7209 3.0633 3.0640 3.8415 3.8434 6.0490 6.0523 11.8936 11.8953 13.4080 13.4095 14.2968 14.3048 17.0998 17.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 2521 PWs) bands (ev): -91.6580 -91.6580 -0.3359 -0.3344 2.6922 2.6931 4.3116 4.3157 5.1454 5.1509 11.0498 11.0517 13.0077 13.0094 14.7326 14.7391 17.4478 17.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 2519 PWs) bands (ev): -91.6580 -91.6580 0.2777 0.2801 2.3665 2.3672 3.4661 3.4706 5.5758 5.5758 9.8630 9.8639 12.8498 12.8512 16.6305 16.6306 17.4846 17.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 2521 PWs) bands (ev): -91.6580 -91.6580 0.7413 0.7454 2.3412 2.3416 3.1757 3.1809 4.7301 4.7332 10.8172 10.8189 12.8986 12.8996 16.2812 16.2832 16.6898 16.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 2519 PWs) bands (ev): -91.6580 -91.6580 0.5844 0.5882 2.6286 2.6297 3.4098 3.4128 4.0907 4.0966 12.4008 12.4012 13.3845 13.3856 14.4552 14.4619 16.0490 16.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 2524 PWs) bands (ev): -91.6580 -91.6580 0.2347 0.2380 1.9943 1.9965 3.7995 3.8018 5.3783 5.3820 11.3565 11.3583 13.9424 13.9436 15.5258 15.5300 16.3061 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 2526 PWs) bands (ev): -91.6580 -91.6580 0.2009 0.2041 2.4074 2.4090 3.0146 3.0171 6.0770 6.0770 10.3457 10.3476 15.2492 15.2494 15.7321 15.7322 17.2534 17.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 2524 PWs) bands (ev): -91.6580 -91.6580 0.2347 0.2380 1.9943 1.9965 3.7995 3.8018 5.3783 5.3820 11.3565 11.3583 13.9424 13.9436 15.5258 15.5300 16.3061 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9874 ev ! total energy = -40.80939904 Ry Harris-Foulkes estimate = -40.80939904 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.96777867 Ry hartree contribution = 7.58305730 Ry xc contribution = -11.37251990 Ry ewald contribution = -23.05214611 Ry smearing contrib. (-TS) = -0.00001167 Ry convergence has been achieved in 7 iterations Writing output data file BeAlB.save init_run : 4.00s CPU 2.14s WALL ( 1 calls) electrons : 60.52s CPU 31.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 1.70s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 48.38s CPU 25.28s WALL ( 7 calls) sum_band : 10.90s CPU 5.72s WALL ( 7 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.15s CPU 0.67s WALL ( 8 calls) mix_rho : 0.03s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.11s WALL ( 1275 calls) cegterg : 47.08s CPU 24.59s WALL ( 595 calls) Called by sum_band: sum_band:bec : 2.22s CPU 1.14s WALL ( 595 calls) addusdens : 0.66s CPU 0.40s WALL ( 7 calls) Called by *egterg: h_psi : 35.93s CPU 18.91s WALL ( 2196 calls) s_psi : 0.75s CPU 0.39s WALL ( 2196 calls) g_psi : 0.05s CPU 0.02s WALL ( 1516 calls) cdiaghg : 11.28s CPU 5.69s WALL ( 2111 calls) cegterg:over : 0.63s CPU 0.34s WALL ( 1516 calls) cegterg:upda : 0.60s CPU 0.32s WALL ( 1516 calls) cegterg:last : 0.18s CPU 0.12s WALL ( 595 calls) cdiaghg:chol : 0.70s CPU 0.33s WALL ( 2111 calls) cdiaghg:inve : 0.15s CPU 0.08s WALL ( 2111 calls) cdiaghg:para : 0.72s CPU 0.41s WALL ( 4222 calls) Called by h_psi: h_psi:vloc : 33.98s CPU 17.98s WALL ( 2196 calls) h_psi:vnl : 1.93s CPU 0.91s WALL ( 2196 calls) add_vuspsi : 1.15s CPU 0.50s WALL ( 2196 calls) General routines calbec : 1.02s CPU 0.54s WALL ( 2791 calls) fft : 0.18s CPU 0.10s WALL ( 232 calls) ffts : 0.04s CPU 0.02s WALL ( 60 calls) fftw : 38.83s CPU 20.51s WALL ( 140488 calls) interpolate : 0.08s CPU 0.04s WALL ( 60 calls) Parallel routines fft_scatter : 15.76s CPU 8.20s WALL ( 140780 calls) PWSCF : 1m 7.49s CPU 0m38.27s WALL This run was terminated on: 5:42:46 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=