Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:35 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) = 7.7129 a.u. unit-cell volume = 324.4427 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 7.712900 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 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Br 7.00 79.90400 Br( 1.00) Ag 11.00 107.86820 Ag( 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 0.05 Mb ( 116, 26) NL pseudopotentials 0.04 Mb ( 58, 48) 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 0.18 Mb ( 116, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 17.99958, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.4 total cpu time spent up to now is 5.9 secs total energy = -114.15970657 Ry Harris-Foulkes estimate = -114.17573188 Ry estimated scf accuracy < 0.02518956 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.7 secs total energy = -114.16492175 Ry Harris-Foulkes estimate = -114.17427835 Ry estimated scf accuracy < 0.01639748 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -114.16914819 Ry Harris-Foulkes estimate = -114.16939558 Ry estimated scf accuracy < 0.00058906 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -114.16927686 Ry Harris-Foulkes estimate = -114.16927499 Ry estimated scf accuracy < 0.00003004 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -114.16927990 Ry Harris-Foulkes estimate = -114.16927991 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-10, avg # of iterations = 3.2 total cpu time spent up to now is 14.9 secs total energy = -114.16928004 Ry Harris-Foulkes estimate = -114.16928006 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -8.6423 -8.6423 3.3132 3.3132 3.3132 3.3132 3.8440 3.8440 3.8440 3.8440 3.8448 3.8448 4.0940 4.0940 4.6439 4.6439 4.6439 4.6439 7.0032 7.0032 16.2439 16.2439 16.2439 16.2439 16.3152 16.3152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 1940 PWs) bands (ev): -8.5844 -8.5844 3.1041 3.1041 3.1368 3.1368 3.2419 3.2419 3.7384 3.7384 3.7515 3.7515 4.1806 4.1806 4.8570 4.8570 5.0516 5.0516 7.8445 7.8445 14.9309 14.9309 15.8276 15.8276 15.9572 15.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 1934 PWs) bands (ev): -8.4383 -8.4383 2.2655 2.2655 2.6842 2.6842 2.6864 2.6864 3.7251 3.7251 3.7941 3.7941 4.2009 4.2009 5.5408 5.5408 5.7020 5.7020 9.1911 9.1911 13.4927 13.4927 14.4789 14.4789 14.6951 14.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 1925 PWs) bands (ev): -8.2827 -8.2827 1.4745 1.4745 2.3506 2.3506 2.3701 2.3701 3.8122 3.8122 3.8836 3.8836 4.3135 4.3135 6.0825 6.0825 6.2293 6.2293 9.9937 9.9937 12.8461 12.8461 13.4225 13.4225 13.6387 13.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1916 PWs) bands (ev): -8.2149 -8.2149 1.1819 1.1819 2.2333 2.2333 2.2586 2.2586 3.8559 3.8559 3.9245 3.9245 4.3707 4.3707 6.2936 6.2936 6.4374 6.4374 10.1060 10.1060 12.8360 12.8360 13.0226 13.0226 13.2437 13.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1940 PWs) bands (ev): -8.5844 -8.5844 3.1041 3.1041 3.1368 3.1368 3.2419 3.2419 3.7384 3.7384 3.7515 3.7515 4.1806 4.1806 4.8570 4.8570 5.0516 5.0516 7.8445 7.8445 14.9309 14.9309 15.8276 15.8276 15.9572 15.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 1949 PWs) bands (ev): -8.5669 -8.5669 2.7365 2.7365 3.2931 3.2931 3.3612 3.3612 3.7306 3.7306 3.8384 3.8384 4.3999 4.3999 4.7276 4.7276 4.7278 4.7278 8.1800 8.1800 15.0703 15.0703 15.2178 15.2178 15.7844 15.7844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 1944 PWs) bands (ev): -8.4550 -8.4550 2.2188 2.2188 2.9821 2.9821 3.0249 3.0249 3.6619 3.6619 3.8239 3.8239 4.2646 4.2646 4.9329 4.9329 5.3988 5.3988 9.2969 9.2969 13.4219 13.4219 14.3417 14.3417 15.3191 15.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1952 PWs) bands (ev): -8.3069 -8.3069 1.7040 1.7040 2.4569 2.4569 2.5986 2.5986 3.7331 3.7331 3.8850 3.8850 4.2908 4.2908 5.5098 5.5098 5.8878 5.8878 10.2207 10.2207 12.2026 12.2026 13.9357 13.9357 14.4071 14.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1943 PWs) bands (ev): -8.2108 -8.2108 1.3597 1.3597 2.2626 2.2626 2.3352 2.3352 3.8242 3.8242 3.9164 3.9164 4.3468 4.3468 5.9071 5.9071 6.0629 6.0629 10.6363 10.6363 11.6597 11.6597 13.6397 13.6397 14.0746 14.0746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1940 PWs) bands (ev): -8.2309 -8.2309 1.4162 1.4162 2.2759 2.2759 2.3976 2.3976 3.8159 3.8159 3.9078 3.9078 4.3402 4.3402 5.5865 5.5865 6.3197 6.3197 10.6894 10.6894 11.8277 11.8277 13.4619 13.4619 13.9910 13.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1938 PWs) bands (ev): -8.3534 -8.3534 1.8707 1.8707 2.4314 2.4314 2.7868 2.7868 3.7335 3.7335 3.8666 3.8666 4.2985 4.2985 5.0687 5.0687 6.1672 6.1672 10.0501 10.0501 12.7464 12.7464 13.9160 13.9160 14.0733 14.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1943 PWs) bands (ev): -8.4987 -8.4987 2.5484 2.5484 2.7517 2.7517 3.1819 3.1819 3.6980 3.6980 3.8171 3.8171 4.3445 4.3445 4.6295 4.6295 5.6374 5.6374 8.8221 8.8221 14.2429 14.2429 14.4481 14.4481 15.1791 15.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1934 PWs) bands (ev): -8.4383 -8.4383 2.2655 2.2655 2.6842 2.6842 2.6864 2.6864 3.7251 3.7251 3.7941 3.7941 4.2009 4.2009 5.5408 5.5408 5.7020 5.7020 9.1911 9.1911 13.4927 13.4927 14.4789 14.4789 14.6951 14.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0510 ( 1944 PWs) bands (ev): -8.4550 -8.4550 2.2188 2.2188 2.9821 2.9821 3.0249 3.0249 3.6619 3.6619 3.8239 3.8239 4.2646 4.2646 4.9329 4.9329 5.3988 5.3988 9.2969 9.2969 13.4219 13.4219 14.3417 14.3417 15.3191 15.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1964 PWs) bands (ev): -8.3946 -8.3946 1.9675 1.9675 3.2152 3.2152 3.2567 3.2567 3.5999 3.5999 3.8411 3.8411 4.3728 4.3728 4.7065 4.7065 4.7947 4.7947 9.5867 9.5867 13.0161 13.0161 14.2001 14.2001 15.7164 15.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1941 PWs) bands (ev): -8.2896 -8.2896 1.8185 1.8185 2.8874 2.8874 2.9695 2.9695 3.6185 3.6185 3.8969 3.8969 4.2864 4.2864 4.7682 4.7682 5.1418 5.1418 9.4941 9.4941 13.0140 13.0140 13.8813 13.8813 15.6311 15.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1923 PWs) bands (ev): -8.2001 -8.2001 1.7875 1.7875 2.3974 2.3974 2.5914 2.5914 3.7181 3.7181 3.9164 3.9164 4.2952 4.2952 5.1394 5.1394 5.3166 5.3166 9.7387 9.7387 12.5838 12.5838 14.2576 14.2576 14.9546 14.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.1818 -8.1818 1.6726 1.6726 2.3443 2.3443 2.4200 2.4200 3.7951 3.7951 3.8996 3.8996 4.3438 4.3438 4.8348 4.8348 5.9073 5.9073 10.4635 10.4635 12.1234 12.1234 14.1334 14.1334 14.2936 14.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1947 PWs) bands (ev): -8.2467 -8.2467 1.6430 1.6430 2.3104 2.3104 2.6916 2.6916 3.7659 3.7659 3.9189 3.9189 4.4661 4.4661 4.5778 4.5778 6.2701 6.2701 11.2646 11.2646 11.5369 11.5369 13.7301 13.7301 13.9066 13.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1938 PWs) bands (ev): -8.3534 -8.3534 1.8707 1.8707 2.4314 2.4314 2.7868 2.7868 3.7335 3.7335 3.8666 3.8666 4.2985 4.2985 5.0687 5.0687 6.1672 6.1672 10.0501 10.0501 12.7464 12.7464 13.9160 13.9160 14.0733 14.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1925 PWs) bands (ev): -8.2827 -8.2827 1.4745 1.4745 2.3506 2.3506 2.3701 2.3701 3.8122 3.8122 3.8836 3.8836 4.3135 4.3135 6.0825 6.0825 6.2293 6.2293 9.9937 9.9937 12.8461 12.8461 13.4225 13.4225 13.6387 13.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1952 PWs) bands (ev): -8.3069 -8.3069 1.7040 1.7040 2.4569 2.4569 2.5986 2.5986 3.7331 3.7331 3.8850 3.8850 4.2908 4.2908 5.5098 5.5098 5.8878 5.8878 10.2207 10.2207 12.2026 12.2026 13.9357 13.9357 14.4071 14.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1941 PWs) bands (ev): -8.2896 -8.2896 1.8185 1.8185 2.8874 2.8874 2.9695 2.9695 3.6185 3.6185 3.8969 3.8969 4.2864 4.2864 4.7682 4.7682 5.1418 5.1418 9.4941 9.4941 13.0140 13.0140 13.8813 13.8813 15.6311 15.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1956 PWs) bands (ev): -8.2406 -8.2406 1.9007 1.9007 3.2446 3.2446 3.2644 3.2644 3.6141 3.6141 3.8581 3.8581 4.0694 4.0694 4.4392 4.4392 4.5866 4.5866 8.5597 8.5597 13.6146 13.6146 14.3353 14.3353 16.4582 16.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1945 PWs) bands (ev): -8.1886 -8.1886 2.0697 2.0697 2.8904 2.8904 2.9992 2.9992 3.6237 3.6237 3.8790 3.8790 4.1967 4.1967 4.4955 4.4955 4.5568 4.5568 8.5042 8.5042 13.4467 13.4467 14.7791 14.7791 16.4442 16.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1926 PWs) bands (ev): -8.1642 -8.1642 2.1632 2.1632 2.3442 2.3442 2.6162 2.6162 3.7065 3.7065 3.8807 3.8807 4.2972 4.2972 4.4848 4.4848 5.2022 5.2022 9.3051 9.3051 13.1708 13.1708 14.5571 14.5571 15.4777 15.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.1818 -8.1818 1.6726 1.6726 2.3443 2.3443 2.4200 2.4200 3.7951 3.7951 3.8996 3.8996 4.3438 4.3438 4.8348 4.8348 5.9073 5.9073 10.4635 10.4635 12.1234 12.1234 14.1334 14.1334 14.2936 14.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1940 PWs) bands (ev): -8.2309 -8.2309 1.4162 1.4162 2.2759 2.2759 2.3976 2.3976 3.8159 3.8159 3.9078 3.9078 4.3402 4.3402 5.5865 5.5865 6.3197 6.3197 10.6894 10.6894 11.8277 11.8277 13.4619 13.4619 13.9910 13.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.2149 -8.2149 1.1819 1.1819 2.2333 2.2333 2.2586 2.2586 3.8559 3.8559 3.9245 3.9245 4.3707 4.3707 6.2936 6.2936 6.4374 6.4374 10.1060 10.1060 12.8360 12.8360 13.0226 13.0226 13.2437 13.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1943 PWs) bands (ev): -8.2108 -8.2108 1.3597 1.3597 2.2626 2.2626 2.3352 2.3352 3.8242 3.8242 3.9164 3.9164 4.3468 4.3468 5.9071 5.9071 6.0629 6.0629 10.6363 10.6363 11.6597 11.6597 13.6397 13.6397 14.0746 14.0746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1923 PWs) bands (ev): -8.2001 -8.2001 1.7875 1.7875 2.3974 2.3974 2.5914 2.5914 3.7181 3.7181 3.9164 3.9164 4.2952 4.2952 5.1394 5.1394 5.3166 5.3166 9.7387 9.7387 12.5838 12.5838 14.2576 14.2576 14.9546 14.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1945 PWs) bands (ev): -8.1886 -8.1886 2.0697 2.0697 2.8904 2.8904 2.9992 2.9992 3.6237 3.6237 3.8790 3.8790 4.1967 4.1967 4.4955 4.4955 4.5568 4.5568 8.5042 8.5042 13.4467 13.4467 14.7791 14.7791 16.4442 16.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1964 PWs) bands (ev): -8.1836 -8.1836 2.1397 2.1397 3.2376 3.2376 3.4251 3.4251 3.7204 3.7204 3.7394 3.7394 3.8488 3.8488 4.2129 4.2129 4.3148 4.3148 7.9607 7.9607 13.4262 13.4262 15.3436 15.3436 17.1000 17.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1944 PWs) bands (ev): -8.4550 -8.4550 2.2188 2.2188 2.9821 2.9821 3.0249 3.0249 3.6619 3.6619 3.8239 3.8239 4.2646 4.2646 4.9329 4.9329 5.3988 5.3988 9.2969 9.2969 13.4219 13.4219 14.3417 14.3417 15.3191 15.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1943 PWs) bands (ev): -8.4987 -8.4987 2.5484 2.5484 2.7517 2.7517 3.1819 3.1819 3.6980 3.6980 3.8171 3.8171 4.3445 4.3445 4.6295 4.6295 5.6374 5.6374 8.8221 8.8221 14.2429 14.2429 14.4481 14.4481 15.1791 15.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 1936 PWs) bands (ev): -8.3463 -8.3463 1.8753 1.8753 2.6278 2.6278 2.9907 2.9907 3.6910 3.6910 3.8858 3.8858 4.3944 4.3944 4.6134 4.6134 5.7724 5.7724 10.0668 10.0668 12.5414 12.5414 13.8540 13.8540 14.9414 14.9414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.2330 -8.2330 1.6642 1.6642 2.3595 2.3595 2.6324 2.6324 3.7544 3.7544 3.9144 3.9144 4.3356 4.3356 4.9186 4.9186 5.9082 5.9082 10.5669 10.5669 11.9333 11.9333 13.8821 13.8821 14.4447 14.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.1846 -8.1846 1.5978 1.5978 2.3222 2.3222 2.3781 2.3781 3.8034 3.8034 3.9089 3.9089 4.3262 4.3262 5.2138 5.2138 5.7768 5.7768 10.8019 10.8019 11.6059 11.6059 14.1248 14.1248 14.2860 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1952 PWs) bands (ev): -8.3069 -8.3069 1.7040 1.7040 2.4569 2.4569 2.5986 2.5986 3.7331 3.7331 3.8850 3.8850 4.2908 4.2908 5.5098 5.5098 5.8878 5.8878 10.2207 10.2207 12.2026 12.2026 13.9357 13.9357 14.4071 14.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1938 PWs) bands (ev): -8.3534 -8.3534 1.8707 1.8707 2.4314 2.4314 2.7868 2.7868 3.7335 3.7335 3.8666 3.8666 4.2985 4.2985 5.0687 5.0687 6.1672 6.1672 10.0501 10.0501 12.7464 12.7464 13.9160 13.9160 14.0733 14.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1936 PWs) bands (ev): -8.3463 -8.3463 1.8753 1.8753 2.6278 2.6278 2.9907 2.9907 3.6910 3.6910 3.8858 3.8858 4.3944 4.3944 4.6134 4.6134 5.7724 5.7724 10.0668 10.0668 12.5414 12.5414 13.8540 13.8540 14.9414 14.9414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1941 PWs) bands (ev): -8.2896 -8.2896 1.8185 1.8185 2.8874 2.8874 2.9695 2.9695 3.6185 3.6185 3.8969 3.8969 4.2864 4.2864 4.7682 4.7682 5.1418 5.1418 9.4941 9.4941 13.0140 13.0140 13.8813 13.8813 15.6311 15.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1944 PWs) bands (ev): -8.2154 -8.2154 1.8896 1.8896 2.6348 2.6348 2.9056 2.9056 3.7208 3.7208 3.9088 3.9088 4.3134 4.3134 4.4317 4.4317 5.1578 5.1578 9.2825 9.2825 13.5190 13.5190 13.6210 13.6210 15.6493 15.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1930 PWs) bands (ev): -8.1673 -8.1673 2.0384 2.0384 2.3744 2.3744 2.6027 2.6027 3.7428 3.7428 3.9200 3.9200 4.2859 4.2859 4.5718 4.5718 5.1309 5.1309 9.7935 9.7935 13.0357 13.0357 14.1126 14.1126 14.8450 14.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1926 PWs) bands (ev): -8.1747 -8.1747 1.8440 1.8440 2.3661 2.3661 2.5384 2.5384 3.7772 3.7772 3.9147 3.9147 4.4046 4.4046 4.4633 4.4633 5.5561 5.5561 10.4386 10.4386 12.3785 12.3785 13.9233 13.9233 14.6116 14.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.2330 -8.2330 1.6642 1.6642 2.3595 2.3595 2.6324 2.6324 3.7544 3.7544 3.9144 3.9144 4.3356 4.3356 4.9186 4.9186 5.9082 5.9082 10.5669 10.5669 11.9333 11.9333 13.8821 13.8821 14.4447 14.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1943 PWs) bands (ev): -8.2108 -8.2108 1.3597 1.3597 2.2626 2.2626 2.3352 2.3352 3.8242 3.8242 3.9164 3.9164 4.3468 4.3468 5.9071 5.9071 6.0629 6.0629 10.6363 10.6363 11.6597 11.6597 13.6397 13.6397 14.0746 14.0746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1940 PWs) bands (ev): -8.2309 -8.2309 1.4162 1.4162 2.2759 2.2759 2.3976 2.3976 3.8159 3.8159 3.9078 3.9078 4.3402 4.3402 5.5865 5.5865 6.3197 6.3197 10.6894 10.6894 11.8277 11.8277 13.4619 13.4619 13.9910 13.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.2330 -8.2330 1.6642 1.6642 2.3595 2.3595 2.6324 2.6324 3.7544 3.7544 3.9144 3.9144 4.3356 4.3356 4.9186 4.9186 5.9082 5.9082 10.5669 10.5669 11.9333 11.9333 13.8821 13.8821 14.4447 14.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1944 PWs) bands (ev): -8.2154 -8.2154 1.8896 1.8896 2.6348 2.6348 2.9056 2.9056 3.7208 3.7208 3.9088 3.9088 4.3134 4.3134 4.4317 4.4317 5.1578 5.1578 9.2825 9.2825 13.5190 13.5190 13.6210 13.6210 15.6493 15.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1945 PWs) bands (ev): -8.1886 -8.1886 2.0697 2.0697 2.8904 2.8904 2.9992 2.9992 3.6237 3.6237 3.8790 3.8790 4.1967 4.1967 4.4955 4.4955 4.5568 4.5568 8.5042 8.5042 13.4467 13.4467 14.7791 14.7791 16.4442 16.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1940 PWs) bands (ev): -8.1688 -8.1688 2.2056 2.2056 2.6403 2.6403 2.9046 2.9046 3.7210 3.7210 3.9061 3.9061 4.2092 4.2092 4.2570 4.2570 4.6779 4.6779 8.7983 8.7983 13.5144 13.5144 14.8791 14.8791 15.3942 15.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1930 PWs) bands (ev): -8.1673 -8.1673 2.0384 2.0384 2.3744 2.3744 2.6027 2.6027 3.7428 3.7428 3.9200 3.9200 4.2859 4.2859 4.5718 4.5718 5.1309 5.1309 9.7935 9.7935 13.0357 13.0357 14.1126 14.1126 14.8450 14.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.1846 -8.1846 1.5978 1.5978 2.3222 2.3222 2.3781 2.3781 3.8034 3.8034 3.9089 3.9089 4.3262 4.3262 5.2138 5.2138 5.7768 5.7768 10.8019 10.8019 11.6059 11.6059 14.1248 14.1248 14.2860 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1923 PWs) bands (ev): -8.2001 -8.2001 1.7875 1.7875 2.3974 2.3974 2.5914 2.5914 3.7181 3.7181 3.9164 3.9164 4.2952 4.2952 5.1394 5.1394 5.3166 5.3166 9.7387 9.7387 12.5838 12.5838 14.2576 14.2576 14.9546 14.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.2330 -8.2330 1.6642 1.6642 2.3595 2.3595 2.6324 2.6324 3.7544 3.7544 3.9144 3.9144 4.3356 4.3356 4.9186 4.9186 5.9082 5.9082 10.5669 10.5669 11.9333 11.9333 13.8821 13.8821 14.4447 14.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1947 PWs) bands (ev): -8.2467 -8.2467 1.6430 1.6430 2.3104 2.3104 2.6916 2.6916 3.7659 3.7659 3.9189 3.9189 4.4661 4.4661 4.5778 4.5778 6.2701 6.2701 11.2646 11.2646 11.5369 11.5369 13.7301 13.7301 13.9066 13.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1930 PWs) bands (ev): -8.1673 -8.1673 2.0384 2.0384 2.3744 2.3744 2.6027 2.6027 3.7428 3.7428 3.9200 3.9200 4.2859 4.2859 4.5718 4.5718 5.1309 5.1309 9.7935 9.7935 13.0357 13.0357 14.1126 14.1126 14.8450 14.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.1538 -8.1538 2.1952 2.1952 2.3941 2.3941 2.5777 2.5777 3.7330 3.7330 4.0057 4.0057 4.2610 4.2610 4.3229 4.3229 4.9006 4.9006 10.0939 10.0939 13.4570 13.4570 13.9798 13.9798 14.0784 14.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1939 PWs) bands (ev): -8.1818 -8.1818 1.6726 1.6726 2.3443 2.3443 2.4200 2.4200 3.7951 3.7951 3.8996 3.8996 4.3438 4.3438 4.8348 4.8348 5.9073 5.9073 10.4635 10.4635 12.1234 12.1234 14.1334 14.1334 14.2936 14.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.1846 -8.1846 1.5978 1.5978 2.3222 2.3222 2.3781 2.3781 3.8034 3.8034 3.9089 3.9089 4.3262 4.3262 5.2138 5.2138 5.7768 5.7768 10.8019 10.8019 11.6059 11.6059 14.1248 14.1248 14.2860 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1926 PWs) bands (ev): -8.1747 -8.1747 1.8440 1.8440 2.3661 2.3661 2.5384 2.5384 3.7772 3.7772 3.9147 3.9147 4.4046 4.4046 4.4633 4.4633 5.5561 5.5561 10.4386 10.4386 12.3785 12.3785 13.9233 13.9233 14.6116 14.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1930 PWs) bands (ev): -8.1673 -8.1673 2.0384 2.0384 2.3744 2.3744 2.6027 2.6027 3.7428 3.7428 3.9200 3.9200 4.2859 4.2859 4.5718 4.5718 5.1309 5.1309 9.7935 9.7935 13.0357 13.0357 14.1126 14.1126 14.8450 14.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1926 PWs) bands (ev): -8.1642 -8.1642 2.1632 2.1632 2.3442 2.3442 2.6162 2.6162 3.7065 3.7065 3.8807 3.8807 4.2972 4.2972 4.4848 4.4848 5.2022 5.2022 9.3051 9.3051 13.1708 13.1708 14.5571 14.5571 15.4777 15.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7481 ev ! total energy = -114.16928005 Ry Harris-Foulkes estimate = -114.16928005 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.65199306 Ry hartree contribution = 24.39923266 Ry xc contribution = -31.07451695 Ry ewald contribution = -86.84200270 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file AgBr.save init_run : 0.60s CPU 0.66s WALL ( 1 calls) electrons : 13.94s CPU 14.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.49s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.74s CPU 12.15s WALL ( 8 calls) sum_band : 2.06s CPU 2.11s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.13s CPU 0.14s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 1105 calls) cegterg : 11.33s CPU 11.64s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.55s WALL ( 520 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 6.98s CPU 7.22s WALL ( 1858 calls) s_psi : 0.20s CPU 0.21s WALL ( 1858 calls) g_psi : 0.00s CPU 0.01s WALL ( 1273 calls) cdiaghg : 3.75s CPU 3.74s WALL ( 1728 calls) cegterg:over : 0.28s CPU 0.29s WALL ( 1273 calls) cegterg:upda : 0.20s CPU 0.22s WALL ( 1273 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 520 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 1728 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1728 calls) cdiaghg:para : 0.29s CPU 0.27s WALL ( 3456 calls) Called by h_psi: h_psi:vloc : 6.54s CPU 6.71s WALL ( 1858 calls) h_psi:vnl : 0.43s CPU 0.51s WALL ( 1858 calls) add_vuspsi : 0.22s CPU 0.27s WALL ( 1858 calls) General routines calbec : 0.27s CPU 0.31s WALL ( 2378 calls) fft : 0.03s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 7.32s CPU 7.51s WALL ( 168908 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.76s CPU 3.89s WALL ( 169214 calls) PWSCF : 16.83s CPU 18.83s WALL This run was terminated on: 18:16:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=