Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:41 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 36 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 27 22 7 577 418 72 Max 28 23 8 580 433 74 Sum 1003 823 253 20827 15473 2637 bravais-lattice index = 14 lattice parameter (alat) = 7.6967 a.u. unit-cell volume = 322.4066 (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 = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.696731 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 116, 16) NL pseudopotentials 0.01 Mb ( 58, 16) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 580) G-vector shells 0.00 Mb ( 192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 116, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 16, 2, 16) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 7.99997, renormalised to 8.00000 Starting wfc are 10 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.79E-04, avg # of iterations = 1.1 total cpu time spent up to now is 3.4 secs total energy = -30.78880670 Ry Harris-Foulkes estimate = -30.83092753 Ry estimated scf accuracy < 0.06985467 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-04, avg # of iterations = 1.6 total cpu time spent up to now is 4.3 secs total energy = -30.78905899 Ry Harris-Foulkes estimate = -30.85387124 Ry estimated scf accuracy < 0.19979193 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-04, avg # of iterations = 1.1 total cpu time spent up to now is 5.1 secs total energy = -30.81712319 Ry Harris-Foulkes estimate = -30.81750270 Ry estimated scf accuracy < 0.00138823 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.9 total cpu time spent up to now is 6.1 secs total energy = -30.81741051 Ry Harris-Foulkes estimate = -30.81745952 Ry estimated scf accuracy < 0.00013699 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.1 total cpu time spent up to now is 7.2 secs total energy = -30.81743434 Ry Harris-Foulkes estimate = -30.81744182 Ry estimated scf accuracy < 0.00002702 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.0 secs total energy = -30.81743863 Ry Harris-Foulkes estimate = -30.81743909 Ry estimated scf accuracy < 0.00000119 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.2 total cpu time spent up to now is 8.8 secs total energy = -30.81743891 Ry Harris-Foulkes estimate = -30.81743898 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 9.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -13.9194 -13.9194 -1.1349 -1.1349 -1.0025 -1.0025 -0.4389 -0.4389 -0.4389 -0.4389 9.4628 9.4628 10.7718 10.7718 10.7718 10.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0211 0.0211 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1928 PWs) bands (ev): -13.8747 -13.8747 -1.9419 -1.9419 -0.8670 -0.8670 -0.4713 -0.4713 0.1058 0.1058 9.0019 9.0019 10.4247 10.4247 10.8568 10.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1892 0.1892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1928 PWs) bands (ev): -13.7631 -13.7631 -2.8398 -2.8398 -0.9236 -0.9236 -0.5467 -0.5467 0.7522 0.7522 7.7857 7.7857 10.3294 10.3294 10.3343 10.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1916 PWs) bands (ev): -13.6458 -13.6458 -3.4871 -3.4871 -0.9888 -0.9888 -0.6184 -0.6184 1.1603 1.1603 6.8365 6.8365 9.6948 9.6948 9.6961 9.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1916 PWs) bands (ev): -13.5953 -13.5953 -3.7234 -3.7234 -1.0155 -1.0155 -0.6471 -0.6471 1.3005 1.3005 6.4916 6.4916 9.4654 9.4654 9.4654 9.4654 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 0.1443-0.0510 ( 1928 PWs) bands (ev): -13.8747 -13.8747 -1.9419 -1.9419 -0.8670 -0.8670 -0.4713 -0.4713 0.1058 0.1058 9.0019 9.0019 10.4247 10.4247 10.8573 10.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1892 0.1892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1928 PWs) bands (ev): -13.8601 -13.8601 -1.9918 -1.9918 -0.9384 -0.9384 -0.5561 -0.5561 0.2163 0.2163 9.0608 9.0608 9.9536 9.9536 10.9736 10.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1934 PWs) bands (ev): -13.7715 -13.7715 -2.6064 -2.6064 -1.0194 -1.0194 -0.6513 -0.6513 0.5834 0.5834 8.3733 8.3733 9.5131 9.5131 10.9276 10.9276 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 0.1443 0.4082 ( 1922 PWs) bands (ev): -13.6562 -13.6562 -3.2282 -3.2282 -1.1066 -1.1066 -0.7473 -0.7473 0.8743 0.8743 7.4942 7.4942 9.5499 9.5499 10.3221 10.3221 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 0.1443-0.6634 ( 1929 PWs) bands (ev): -13.5827 -13.5827 -3.5651 -3.5651 -1.1824 -1.1824 -0.7963 -0.7963 1.0444 1.0444 7.0029 7.0029 9.5747 9.5747 9.8449 9.8449 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 0.1443-0.5103 ( 1928 PWs) bands (ev): -13.5991 -13.5991 -3.5039 -3.5039 -1.2110 -1.2110 -0.7530 -0.7530 1.0788 1.0788 7.0465 7.0465 9.6364 9.6364 9.7585 9.7585 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 0.1443-0.3572 ( 1926 PWs) bands (ev): -13.6944 -13.6944 -3.0779 -3.0779 -1.1425 -1.1425 -0.6528 -0.6528 0.9217 0.9217 7.6378 7.6378 9.5608 9.5608 10.1277 10.1277 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 0.1443-0.2041 ( 1923 PWs) bands (ev): -13.8078 -13.8078 -2.4570 -2.4570 -0.9813 -0.9813 -0.5507 -0.5507 0.5372 0.5372 8.5097 8.5097 9.6379 9.6379 10.9416 10.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1928 PWs) bands (ev): -13.7631 -13.7631 -2.8398 -2.8398 -0.9236 -0.9236 -0.5467 -0.5467 0.7522 0.7522 7.7857 7.7857 10.3294 10.3294 10.3343 10.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1934 PWs) bands (ev): -13.7715 -13.7715 -2.6064 -2.6064 -1.0194 -1.0194 -0.6513 -0.6513 0.5834 0.5834 8.3733 8.3733 9.5131 9.5131 10.9276 10.9276 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 0.2887 0.2041 ( 1924 PWs) bands (ev): -13.7150 -13.7150 -2.6207 -2.6207 -1.1750 -1.1750 -0.8225 -0.8225 0.3465 0.3465 8.8137 8.8137 8.9170 8.9170 11.6098 11.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1927 PWs) bands (ev): -13.6242 -13.6242 -2.8884 -2.8884 -1.3236 -1.3236 -0.9713 -0.9713 0.2285 0.2285 8.4278 8.4278 9.1989 9.1989 11.4472 11.4472 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 0.2887-0.7144 ( 1917 PWs) bands (ev): -13.5516 -13.5516 -3.1299 -3.1299 -1.5920 -1.5920 -1.0430 -1.0430 0.4078 0.4078 8.0682 8.0682 9.6977 9.6977 10.8899 10.8899 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 0.2887-0.5613 ( 1929 PWs) bands (ev): -13.5426 -13.5426 -3.2252 -3.2252 -1.7523 -1.7523 -0.9580 -0.9580 0.6962 0.6962 7.8261 7.8261 9.7514 9.7514 10.4101 10.4101 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 0.2887-0.4082 ( 1923 PWs) bands (ev): -13.6029 -13.6029 -3.2060 -3.2060 -1.5604 -1.5604 -0.8023 -0.8023 0.9151 0.9151 7.7448 7.7448 9.3426 9.3426 10.1732 10.1732 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 0.2887-0.2552 ( 1926 PWs) bands (ev): -13.6944 -13.6944 -3.0779 -3.0779 -1.1425 -1.1425 -0.6528 -0.6528 0.9217 0.9217 7.6378 7.6378 9.5608 9.5608 10.1277 10.1277 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 0.4330-0.1531 ( 1916 PWs) bands (ev): -13.6458 -13.6458 -3.4871 -3.4871 -0.9888 -0.9888 -0.6184 -0.6184 1.1603 1.1603 6.8365 6.8365 9.6948 9.6948 9.6961 9.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1922 PWs) bands (ev): -13.6562 -13.6562 -3.2282 -3.2282 -1.1066 -1.1066 -0.7473 -0.7473 0.8743 0.8743 7.4942 7.4942 9.5499 9.5499 10.3221 10.3221 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 0.4330 0.1531 ( 1927 PWs) bands (ev): -13.6242 -13.6242 -2.8884 -2.8884 -1.3236 -1.3236 -0.9713 -0.9713 0.2285 0.2285 8.4278 8.4278 9.1989 9.1989 11.4472 11.4472 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 0.4330 0.3062 ( 1936 PWs) bands (ev): -13.5676 -13.5676 -2.7129 -2.7129 -1.3976 -1.3976 -1.0689 -1.0689 -0.5093 -0.5093 8.0584 8.0584 10.1917 10.1917 12.4378 12.4378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7919 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1930 PWs) bands (ev): -13.5195 -13.5195 -2.6348 -2.6348 -1.8055 -1.8055 -1.2300 -1.2300 -0.3973 -0.3973 8.0787 8.0787 10.6038 10.6038 11.9238 11.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1906 PWs) bands (ev): -13.5091 -13.5091 -2.7115 -2.7115 -2.2039 -2.2039 -1.1457 -1.1457 0.1503 0.1503 8.2704 8.2704 10.3638 10.3638 11.3730 11.3732 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 0.4330-0.4593 ( 1929 PWs) bands (ev): -13.5426 -13.5426 -3.2252 -3.2252 -1.7523 -1.7523 -0.9580 -0.9580 0.6962 0.6962 7.8261 7.8261 9.7514 9.7514 10.4101 10.4101 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 0.4330-0.3062 ( 1928 PWs) bands (ev): -13.5991 -13.5991 -3.5039 -3.5039 -1.2110 -1.2110 -0.7530 -0.7530 1.0788 1.0788 7.0465 7.0465 9.6364 9.6364 9.7585 9.7585 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 = 0.0000-0.5774 0.2041 ( 1916 PWs) bands (ev): -13.5953 -13.5953 -3.7234 -3.7234 -1.0155 -1.0155 -0.6471 -0.6471 1.3005 1.3005 6.4916 6.4916 9.4654 9.4654 9.4654 9.4654 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 = 0.0000-0.5774 0.3572 ( 1929 PWs) bands (ev): -13.5827 -13.5827 -3.5651 -3.5651 -1.1824 -1.1824 -0.7963 -0.7963 1.0444 1.0444 7.0029 7.0029 9.5747 9.5747 9.8449 9.8449 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 = 0.0000-0.5774 0.5103 ( 1917 PWs) bands (ev): -13.5516 -13.5516 -3.1299 -3.1299 -1.5920 -1.5920 -1.0430 -1.0430 0.4078 0.4078 8.0682 8.0682 9.6977 9.6977 10.8899 10.8899 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 = 0.0000-0.5774 0.6634 ( 1930 PWs) bands (ev): -13.5195 -13.5195 -2.6348 -2.6348 -1.8055 -1.8055 -1.2300 -1.2300 -0.3973 -0.3973 8.0787 8.0787 10.6038 10.6038 11.9238 11.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1964 PWs) bands (ev): -13.5059 -13.5059 -2.5301 -2.5301 -1.4562 -1.4562 -1.1762 -1.1762 -1.1659 -1.1659 7.8001 7.8001 11.2506 11.2506 12.8096 12.8096 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 k = 0.1250 0.2165-0.1531 ( 1934 PWs) bands (ev): -13.7715 -13.7715 -2.6064 -2.6064 -1.0194 -1.0194 -0.6513 -0.6513 0.5834 0.5834 8.3733 8.3733 9.5131 9.5131 10.9276 10.9277 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 = 0.1250 0.2165-0.0000 ( 1923 PWs) bands (ev): -13.8078 -13.8078 -2.4570 -2.4570 -0.9813 -0.9813 -0.5507 -0.5507 0.5372 0.5372 8.5097 8.5097 9.6379 9.6379 10.9416 10.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1926 PWs) bands (ev): -13.6814 -13.6814 -2.9233 -2.9233 -1.2429 -1.2429 -0.7844 -0.7844 0.6697 0.6697 8.2952 8.2952 9.0155 9.0155 10.5843 10.5843 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 = 0.1250 0.2165-0.7655 ( 1928 PWs) bands (ev): -13.5879 -13.5879 -3.2142 -3.2142 -1.4515 -1.4515 -0.9497 -0.9497 0.7446 0.7446 7.8923 7.8923 9.3371 9.3371 10.3393 10.3393 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 = 0.1250 0.2165-0.6124 ( 1918 PWs) bands (ev): -13.5481 -13.5481 -3.3321 -3.3321 -1.5167 -1.5167 -1.0396 -1.0396 0.7731 0.7731 7.6845 7.6845 9.6429 9.6429 10.2876 10.2876 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 = 0.1250 0.3608-0.2041 ( 1922 PWs) bands (ev): -13.6562 -13.6562 -3.2282 -3.2282 -1.1066 -1.1066 -0.7473 -0.7473 0.8743 0.8743 7.4942 7.4942 9.5499 9.5499 10.3221 10.3221 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 = 0.1250 0.3608-0.0510 ( 1926 PWs) bands (ev): -13.6944 -13.6944 -3.0779 -3.0779 -1.1425 -1.1425 -0.6528 -0.6528 0.9217 0.9217 7.6378 7.6378 9.5608 9.5608 10.1277 10.1277 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 = 0.1250 0.3608 0.1021 ( 1926 PWs) bands (ev): -13.6814 -13.6814 -2.9233 -2.9233 -1.2429 -1.2429 -0.7844 -0.7844 0.6697 0.6697 8.2952 8.2952 9.0155 9.0155 10.5843 10.5843 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 = 0.1250 0.3608 0.2552 ( 1927 PWs) bands (ev): -13.6242 -13.6242 -2.8884 -2.8884 -1.3236 -1.3236 -0.9713 -0.9713 0.2285 0.2285 8.4278 8.4278 9.1989 9.1989 11.4472 11.4472 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 = 0.1250 0.3608-0.8165 ( 1936 PWs) bands (ev): -13.5550 -13.5550 -2.8756 -2.8756 -1.5652 -1.5652 -1.2627 -1.2627 0.1387 0.1387 8.4874 8.4874 9.4173 9.4173 11.0387 11.0387 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 = 0.1250 0.3608-0.6634 ( 1914 PWs) bands (ev): -13.5150 -13.5150 -2.8385 -2.8385 -1.9216 -1.9216 -1.4094 -1.4094 0.3752 0.3752 8.5596 8.5596 9.7143 9.7143 10.6595 10.6595 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 = 0.1250 0.3608-0.5103 ( 1916 PWs) bands (ev): -13.5289 -13.5289 -3.0074 -3.0074 -1.8761 -1.8761 -1.2354 -1.2354 0.5997 0.5997 8.3927 8.3927 9.4693 9.4693 10.5287 10.5287 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 = 0.1250 0.3608-0.3572 ( 1928 PWs) bands (ev): -13.5879 -13.5879 -3.2142 -3.2142 -1.4515 -1.4515 -0.9497 -0.9497 0.7446 0.7446 7.8923 7.8923 9.3371 9.3371 10.3393 10.3393 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 = 0.1250-0.6495 0.1531 ( 1929 PWs) bands (ev): -13.5827 -13.5827 -3.5651 -3.5651 -1.1824 -1.1824 -0.7963 -0.7963 1.0444 1.0444 7.0029 7.0029 9.5747 9.5747 9.8449 9.8449 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 = 0.1250-0.6495 0.3062 ( 1928 PWs) bands (ev): -13.5991 -13.5991 -3.5039 -3.5039 -1.2110 -1.2110 -0.7530 -0.7530 1.0788 1.0788 7.0465 7.0465 9.6364 9.6364 9.7585 9.7585 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 = 0.1250-0.6495 0.4593 ( 1928 PWs) bands (ev): -13.5879 -13.5879 -3.2142 -3.2142 -1.4515 -1.4515 -0.9497 -0.9497 0.7446 0.7446 7.8923 7.8923 9.3371 9.3371 10.3393 10.3393 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 = 0.1250-0.6495 0.6124 ( 1936 PWs) bands (ev): -13.5550 -13.5550 -2.8756 -2.8756 -1.5652 -1.5652 -1.2627 -1.2627 0.1387 0.1387 8.4874 8.4874 9.4173 9.4173 11.0387 11.0387 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 = 0.1250-0.6495-0.4593 ( 1930 PWs) bands (ev): -13.5195 -13.5195 -2.6348 -2.6348 -1.8055 -1.8055 -1.2300 -1.2300 -0.3973 -0.3973 8.0787 8.0787 10.6038 10.6038 11.9239 11.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1912 PWs) bands (ev): -13.5028 -13.5028 -2.4318 -2.4318 -2.1008 -2.1008 -1.5034 -1.5034 -0.1247 -0.1247 8.2914 8.2914 10.6984 10.6984 10.9363 10.9363 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 = 0.1250-0.6495-0.1531 ( 1914 PWs) bands (ev): -13.5150 -13.5150 -2.8385 -2.8385 -1.9216 -1.9216 -1.4094 -1.4094 0.3752 0.3752 8.5596 8.5596 9.7143 9.7143 10.6595 10.6595 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 = 0.1250-0.6495 0.0000 ( 1918 PWs) bands (ev): -13.5481 -13.5481 -3.3321 -3.3321 -1.5167 -1.5167 -1.0396 -1.0396 0.7731 0.7731 7.6845 7.6845 9.6429 9.6429 10.2876 10.2876 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 = 0.2500-0.7217 0.1021 ( 1917 PWs) bands (ev): -13.5516 -13.5516 -3.1299 -3.1299 -1.5920 -1.5920 -1.0430 -1.0430 0.4078 0.4078 8.0682 8.0682 9.6977 9.6977 10.8899 10.8899 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 = 0.2500-0.7217 0.2552 ( 1928 PWs) bands (ev): -13.5879 -13.5879 -3.2142 -3.2142 -1.4515 -1.4515 -0.9497 -0.9497 0.7446 0.7446 7.8923 7.8923 9.3371 9.3371 10.3393 10.3393 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 = 0.2500-0.7217 0.4082 ( 1923 PWs) bands (ev): -13.6029 -13.6029 -3.2060 -3.2060 -1.5604 -1.5604 -0.8023 -0.8023 0.9151 0.9151 7.7448 7.7448 9.3426 9.3426 10.1732 10.1732 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 = 0.2500-0.7217-0.3572 ( 1914 PWs) bands (ev): -13.5150 -13.5150 -2.8385 -2.8385 -1.9216 -1.9216 -1.4094 -1.4094 0.3752 0.3752 8.5596 8.5596 9.7143 9.7143 10.6595 10.6595 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 = 0.2500-0.7217-0.2041 ( 1912 PWs) bands (ev): -13.4998 -13.4998 -2.5191 -2.5191 -2.0706 -2.0706 -1.8252 -1.8252 0.4518 0.4518 9.4189 9.4189 9.5287 9.5287 9.8419 9.8419 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 = 0.2500-0.5774 0.0510 ( 1929 PWs) bands (ev): -13.5426 -13.5426 -3.2252 -3.2252 -1.7523 -1.7523 -0.9580 -0.9580 0.6962 0.6962 7.8261 7.8261 9.7514 9.7514 10.4101 10.4101 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 = 0.2500-0.5774 0.2041 ( 1918 PWs) bands (ev): -13.5481 -13.5481 -3.3321 -3.3321 -1.5167 -1.5167 -1.0396 -1.0396 0.7731 0.7731 7.6845 7.6845 9.6429 9.6429 10.2876 10.2876 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 = 0.2500-0.5774 0.5103 ( 1916 PWs) bands (ev): -13.5289 -13.5289 -3.0074 -3.0074 -1.8761 -1.8761 -1.2354 -1.2354 0.5997 0.5997 8.3927 8.3927 9.4693 9.4693 10.5287 10.5287 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 = 0.2500-0.5774-0.5613 ( 1914 PWs) bands (ev): -13.5150 -13.5150 -2.8385 -2.8385 -1.9216 -1.9216 -1.4094 -1.4094 0.3752 0.3752 8.5596 8.5596 9.7143 9.7143 10.6595 10.6595 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 = 0.2500-0.5774-0.4082 ( 1906 PWs) bands (ev): -13.5091 -13.5091 -2.7115 -2.7115 -2.2039 -2.2039 -1.1457 -1.1457 0.1503 0.1503 8.2704 8.2704 10.3638 10.3638 11.3731 11.3732 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 -0.4911 ev ! total energy = -30.81743894 Ry Harris-Foulkes estimate = -30.81743894 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.60640010 Ry hartree contribution = 4.29127877 Ry xc contribution = -9.03986864 Ry ewald contribution = -22.46241334 Ry smearing contrib. (-TS) = -0.00003563 Ry convergence has been achieved in 8 iterations Writing output data file HBr.save init_run : 0.36s CPU 0.48s WALL ( 1 calls) electrons : 7.85s CPU 8.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.78s CPU 7.57s WALL ( 9 calls) sum_band : 1.01s CPU 1.05s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.02s CPU 0.01s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1235 calls) cegterg : 6.66s CPU 6.84s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 585 calls) addusdens : 0.00s CPU 0.01s WALL ( 9 calls) Called by *egterg: h_psi : 4.10s CPU 4.24s WALL ( 1854 calls) s_psi : 0.02s CPU 0.03s WALL ( 1854 calls) g_psi : 0.01s CPU 0.01s WALL ( 1204 calls) cdiaghg : 2.29s CPU 2.31s WALL ( 1724 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 1204 calls) cegterg:upda : 0.09s CPU 0.11s WALL ( 1204 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 585 calls) cdiaghg:chol : 0.18s CPU 0.15s WALL ( 1724 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1724 calls) cdiaghg:para : 0.16s CPU 0.18s WALL ( 3448 calls) Called by h_psi: h_psi:vloc : 3.93s CPU 4.11s WALL ( 1854 calls) h_psi:vnl : 0.16s CPU 0.12s WALL ( 1854 calls) add_vuspsi : 0.06s CPU 0.04s WALL ( 1854 calls) General routines calbec : 0.13s CPU 0.11s WALL ( 2439 calls) fft : 0.05s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 4.47s CPU 4.67s WALL ( 106272 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 2.32s CPU 2.41s WALL ( 106617 calls) PWSCF : 9.44s CPU 12.83s WALL This run was terminated on: 16: 2:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=