Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:29 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 22 18 5 417 303 51 Max 23 19 6 421 313 56 Sum 805 661 199 15065 11113 1917 bravais-lattice index = 14 lattice parameter (alat) = 6.9085 a.u. unit-cell volume = 233.1489 (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)= 6.908484 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11113 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 26) NL pseudopotentials 0.03 Mb ( 44, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 418) G-vector shells 0.00 Mb ( 161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 88, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99975, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 17.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.3 secs total energy = -152.54293413 Ry Harris-Foulkes estimate = -152.56785822 Ry estimated scf accuracy < 0.03236748 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.6 total cpu time spent up to now is 8.3 secs total energy = -152.52135823 Ry Harris-Foulkes estimate = -152.59348157 Ry estimated scf accuracy < 0.22220803 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.9 secs total energy = -152.56160021 Ry Harris-Foulkes estimate = -152.56219714 Ry estimated scf accuracy < 0.00192973 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -152.56190615 Ry Harris-Foulkes estimate = -152.56190582 Ry estimated scf accuracy < 0.00000447 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 13.3 secs total energy = -152.56190841 Ry Harris-Foulkes estimate = -152.56190928 Ry estimated scf accuracy < 0.00000293 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.8 total cpu time spent up to now is 14.6 secs total energy = -152.56190872 Ry Harris-Foulkes estimate = -152.56190874 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.8 total cpu time spent up to now is 16.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev): -7.7466 -7.7466 6.2990 6.2990 6.8835 6.8835 6.8835 6.8835 7.4063 7.4063 7.4063 7.4063 7.6529 7.6529 7.6644 7.6644 7.6644 7.6644 10.2141 10.2141 18.5216 18.5216 18.5216 18.5217 18.5572 18.5572 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 ( 1405 PWs) bands (ev): -7.6227 -7.6227 5.4198 5.4198 6.1095 6.1095 6.3112 6.3112 7.5394 7.5394 7.5939 7.5939 7.7745 7.7745 8.1230 8.1230 8.1520 8.1520 11.2702 11.2702 17.3537 17.3537 18.2901 18.2901 18.3391 18.3391 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 ( 1390 PWs) bands (ev): -7.2975 -7.2975 3.7087 3.7087 5.4663 5.4663 5.6704 5.6704 7.6799 7.6799 7.7367 7.7367 7.9143 7.9143 8.8536 8.8536 8.9204 8.9204 12.5745 12.5745 16.4230 16.4230 16.8157 16.8157 16.9032 16.9032 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 ( 1398 PWs) bands (ev): -6.9243 -6.9243 2.3715 2.3715 5.0516 5.0516 5.2489 5.2489 7.8277 7.8277 7.8764 7.8764 8.0696 8.0696 9.4364 9.4364 9.5200 9.5200 12.6183 12.6183 15.5566 15.5566 15.6483 15.6483 16.7756 16.7756 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 ( 1404 PWs) bands (ev): -6.7509 -6.7509 1.8626 1.8626 4.9080 4.9080 5.1031 5.1031 7.8943 7.8943 7.9357 7.9357 8.1478 8.1478 9.6703 9.6703 9.7609 9.7609 12.4005 12.4005 15.0839 15.0839 15.1693 15.1693 17.0452 17.0452 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 0.9978 0.9978 0.3671 0.3671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1405 PWs) bands (ev): -7.6227 -7.6227 5.4198 5.4198 6.1095 6.1095 6.3112 6.3112 7.5394 7.5394 7.5939 7.5939 7.7745 7.7745 8.1230 8.1230 8.1520 8.1520 11.2702 11.2702 17.3537 17.3537 18.2901 18.2901 18.3391 18.3391 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 ( 1399 PWs) bands (ev): -7.5831 -7.5831 5.1821 5.1821 6.1003 6.1003 6.4012 6.4012 7.4118 7.4118 7.6551 7.6551 7.7873 7.7873 7.9722 7.9722 8.1087 8.1087 11.7238 11.7238 17.3454 17.3454 17.4741 17.4741 18.4066 18.4067 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 ( 1382 PWs) bands (ev): -7.3288 -7.3288 4.0538 4.0538 5.5338 5.5338 5.8144 5.8144 7.5066 7.5066 7.7388 7.7388 7.9469 7.9469 8.2679 8.2679 8.6955 8.6955 12.9399 12.9399 15.6862 15.6862 16.6353 16.6353 18.0076 18.0076 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 ( 1397 PWs) bands (ev): -6.9718 -6.9718 2.8201 2.8201 4.9877 4.9877 5.3056 5.3056 7.6730 7.6730 7.8782 7.8782 8.0593 8.0593 8.7885 8.7885 9.2135 9.2135 13.3227 13.3227 14.5372 14.5372 16.8519 16.8519 17.0509 17.0509 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 ( 1395 PWs) bands (ev): -6.7242 -6.7242 2.1061 2.1061 4.7160 4.7160 5.0505 5.0505 7.8366 7.8366 7.9288 7.9288 8.1256 8.1256 9.2275 9.2275 9.3243 9.3243 13.1577 13.1577 14.2299 14.2299 15.9114 15.9114 17.8756 17.8756 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 ( 1395 PWs) bands (ev): -6.7795 -6.7795 2.2537 2.2537 4.7522 4.7522 5.0695 5.0695 7.8377 7.8377 7.9075 7.9075 8.1053 8.1053 8.8976 8.8976 9.6492 9.6492 13.2884 13.2884 14.5931 14.5931 15.5872 15.5872 17.6031 17.6031 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1389 PWs) bands (ev): -7.0908 -7.0908 3.1825 3.1825 5.1023 5.1023 5.3524 5.3524 7.7046 7.7046 7.8211 7.8211 8.0283 8.0283 8.4379 8.4379 9.5015 9.5015 13.4608 13.4608 15.3876 15.3876 16.1296 16.1296 16.7012 16.7012 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 ( 1376 PWs) bands (ev): -7.4327 -7.4327 4.4430 4.4430 5.6565 5.6565 5.8897 5.8897 7.5873 7.5873 7.7057 7.7057 7.9558 7.9558 8.0048 8.0048 8.8882 8.8882 12.4356 12.4356 16.7604 16.7604 16.8780 16.8780 17.4524 17.4524 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 ( 1390 PWs) bands (ev): -7.2975 -7.2975 3.7087 3.7087 5.4663 5.4663 5.6704 5.6704 7.6799 7.6799 7.7367 7.7367 7.9143 7.9143 8.8536 8.8536 8.9204 8.9204 12.5745 12.5745 16.4230 16.4230 16.8157 16.8157 16.9032 16.9032 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 ( 1382 PWs) bands (ev): -7.3288 -7.3288 4.0538 4.0538 5.5338 5.5338 5.8144 5.8144 7.5066 7.5066 7.7388 7.7388 7.9469 7.9469 8.2679 8.2679 8.6955 8.6955 12.9399 12.9399 15.6862 15.6862 16.6353 16.6353 18.0076 18.0076 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 ( 1387 PWs) bands (ev): -7.1708 -7.1708 3.7178 3.7178 5.4911 5.4911 5.7965 5.7965 7.2908 7.2908 7.6867 7.6867 8.0148 8.0148 8.2036 8.2036 8.3691 8.3691 12.5605 12.5605 16.0749 16.0749 16.0784 16.0784 18.9127 18.9134 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 ( 1390 PWs) bands (ev): -6.8955 -6.8955 3.1160 3.1160 4.9765 4.9765 5.3684 5.3684 7.3914 7.3914 7.8411 7.8411 8.0581 8.0581 8.2543 8.2543 8.6606 8.6606 11.8417 11.8417 15.6946 15.6946 16.8543 16.8543 18.7668 18.7668 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 ( 1400 PWs) bands (ev): -6.6553 -6.6553 2.6835 2.6835 4.2790 4.2790 5.0643 5.0643 7.6196 7.6196 7.9365 7.9365 8.1095 8.1095 8.5896 8.5896 8.6513 8.6513 11.9990 11.9990 15.5124 15.5124 17.6150 17.6150 17.7897 17.7897 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 ( 1396 PWs) bands (ev): -6.6161 -6.6161 2.6148 2.6148 3.9872 3.9872 4.9720 4.9720 7.8290 7.8290 7.8836 7.8836 8.1037 8.1037 8.3880 8.3880 9.1638 9.1638 12.6932 12.6932 15.4824 15.4824 16.8263 16.8263 17.7661 17.7661 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 ( 1388 PWs) bands (ev): -6.8077 -6.8077 2.8147 2.8147 4.3651 4.3651 5.0774 5.0774 7.7799 7.7799 7.9087 7.9087 8.1245 8.1245 8.2093 8.2093 9.5898 9.5898 13.6955 13.6955 15.1257 15.1257 16.1682 16.1682 16.7106 16.7106 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 ( 1389 PWs) bands (ev): -7.0908 -7.0908 3.1825 3.1825 5.1023 5.1023 5.3524 5.3524 7.7046 7.7046 7.8211 7.8211 8.0283 8.0283 8.4379 8.4379 9.5015 9.5015 13.4608 13.4608 15.3876 15.3876 16.1296 16.1296 16.7012 16.7012 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 ( 1398 PWs) bands (ev): -6.9243 -6.9243 2.3715 2.3715 5.0516 5.0516 5.2489 5.2489 7.8277 7.8277 7.8764 7.8764 8.0696 8.0696 9.4364 9.4364 9.5200 9.5200 12.6183 12.6183 15.5566 15.5566 15.6483 15.6483 16.7756 16.7756 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 ( 1397 PWs) bands (ev): -6.9718 -6.9718 2.8201 2.8201 4.9877 4.9877 5.3056 5.3056 7.6730 7.6730 7.8782 7.8782 8.0593 8.0593 8.7885 8.7885 9.2135 9.2135 13.3227 13.3227 14.5372 14.5372 16.8519 16.8519 17.0509 17.0509 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 ( 1390 PWs) bands (ev): -6.8955 -6.8955 3.1160 3.1160 4.9765 4.9765 5.3684 5.3684 7.3914 7.3914 7.8411 7.8411 8.0581 8.0581 8.2543 8.2543 8.6606 8.6606 11.8417 11.8417 15.6946 15.6946 16.8543 16.8543 18.7668 18.7668 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 ( 1379 PWs) bands (ev): -6.7336 -6.7336 2.9526 2.9526 5.0947 5.0947 5.4018 5.4018 7.1396 7.1396 7.7399 7.7399 7.9999 7.9999 8.1797 8.1797 8.4243 8.4243 10.4687 10.4687 15.3399 15.3399 18.7728 18.7728 20.2931 20.2932 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 ( 1386 PWs) bands (ev): -6.5792 -6.5792 2.8791 2.8791 4.5425 4.5425 5.1234 5.1234 7.3007 7.3007 7.9116 7.9116 7.9915 7.9915 8.1584 8.1584 8.3514 8.3514 10.4766 10.4766 15.4031 15.4031 19.1244 19.1244 20.0622 20.0622 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 ( 1392 PWs) bands (ev): -6.5302 -6.5302 3.1728 3.1728 3.5276 3.5276 4.9854 4.9854 7.5924 7.5924 7.9137 7.9137 8.1241 8.1241 8.2401 8.2401 8.5083 8.5083 11.4961 11.4961 15.9372 15.9372 18.5148 18.5148 18.6278 18.6278 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 ( 1396 PWs) bands (ev): -6.6161 -6.6161 2.6148 2.6148 3.9872 3.9872 4.9720 4.9720 7.8290 7.8290 7.8836 7.8836 8.1037 8.1037 8.3880 8.3880 9.1638 9.1638 12.6932 12.6932 15.4824 15.4824 16.8263 16.8263 17.7661 17.7661 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 ( 1395 PWs) bands (ev): -6.7795 -6.7795 2.2537 2.2537 4.7522 4.7522 5.0695 5.0695 7.8377 7.8377 7.9075 7.9075 8.1053 8.1053 8.8976 8.8976 9.6492 9.6492 13.2884 13.2884 14.5931 14.5931 15.5872 15.5872 17.6031 17.6031 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1404 PWs) bands (ev): -6.7509 -6.7509 1.8626 1.8626 4.9080 4.9080 5.1031 5.1031 7.8943 7.8943 7.9357 7.9357 8.1478 8.1478 9.6703 9.6703 9.7609 9.7609 12.4005 12.4005 15.0839 15.0839 15.1693 15.1693 17.0452 17.0452 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 0.9978 0.9978 0.3671 0.3671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1395 PWs) bands (ev): -6.7242 -6.7242 2.1061 2.1061 4.7160 4.7160 5.0505 5.0505 7.8366 7.8366 7.9288 7.9288 8.1256 8.1256 9.2275 9.2275 9.3243 9.3243 13.1577 13.1577 14.2299 14.2299 15.9114 15.9114 17.8756 17.8756 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 ( 1400 PWs) bands (ev): -6.6553 -6.6553 2.6835 2.6835 4.2790 4.2790 5.0643 5.0643 7.6196 7.6196 7.9365 7.9365 8.1095 8.1095 8.5896 8.5896 8.6513 8.6513 11.9990 11.9990 15.5124 15.5124 17.6150 17.6150 17.7897 17.7897 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 ( 1386 PWs) bands (ev): -6.5792 -6.5792 2.8791 2.8791 4.5425 4.5425 5.1234 5.1234 7.3007 7.3007 7.9116 7.9116 7.9915 7.9915 8.1584 8.1584 8.3514 8.3514 10.4766 10.4766 15.4031 15.4031 19.1244 19.1244 20.0622 20.0622 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 ( 1362 PWs) bands (ev): -6.5455 -6.5455 2.7734 2.7734 4.9608 4.9608 5.2685 5.2685 7.0742 7.0742 7.7625 7.7625 7.9348 7.9348 8.1336 8.1336 8.2780 8.2780 9.7299 9.7299 15.1057 15.1057 20.2648 20.2648 21.3950 21.3950 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 0.8505 0.8505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1382 PWs) bands (ev): -7.3288 -7.3288 4.0538 4.0538 5.5338 5.5338 5.8144 5.8144 7.5066 7.5066 7.7388 7.7388 7.9469 7.9469 8.2679 8.2679 8.6955 8.6955 12.9399 12.9399 15.6862 15.6862 16.6353 16.6353 18.0076 18.0076 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 ( 1376 PWs) bands (ev): -7.4327 -7.4327 4.4430 4.4430 5.6565 5.6565 5.8897 5.8897 7.5873 7.5873 7.7057 7.7057 7.9558 7.9558 8.0048 8.0048 8.8882 8.8882 12.4356 12.4356 16.7604 16.7604 16.8780 16.8780 17.4524 17.4524 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 ( 1389 PWs) bands (ev): -7.0608 -7.0608 3.3484 3.3484 5.0855 5.0855 5.3619 5.3619 7.5758 7.5758 7.8210 7.8210 8.0588 8.0588 8.1823 8.1823 9.0993 9.0993 13.2864 13.2864 15.1329 15.1329 16.2180 16.2180 17.7978 17.7978 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 ( 1393 PWs) bands (ev): -6.7633 -6.7633 2.7012 2.7012 4.5105 4.5105 5.0169 5.0169 7.7166 7.7166 7.9157 7.9157 8.0971 8.0971 8.3915 8.3915 9.1910 9.1910 13.2954 13.2954 14.6188 14.6188 16.7308 16.7308 17.5082 17.5082 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 ( 1408 PWs) bands (ev): -6.6294 -6.6294 2.4219 2.4219 4.2900 4.2900 4.9000 4.9000 7.8328 7.8328 7.8925 7.8925 8.1049 8.1049 8.6695 8.6695 8.9690 8.9690 13.4342 13.4342 14.2375 14.2375 16.8925 16.8925 17.9196 17.9196 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 ( 1397 PWs) bands (ev): -6.9718 -6.9718 2.8201 2.8201 4.9877 4.9877 5.3056 5.3056 7.6730 7.6730 7.8782 7.8782 8.0593 8.0593 8.7885 8.7885 9.2135 9.2135 13.3227 13.3227 14.5372 14.5372 16.8519 16.8519 17.0509 17.0509 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 ( 1389 PWs) bands (ev): -7.0908 -7.0908 3.1825 3.1825 5.1023 5.1023 5.3524 5.3524 7.7046 7.7046 7.8211 7.8211 8.0283 8.0283 8.4379 8.4379 9.5015 9.5015 13.4608 13.4608 15.3876 15.3876 16.1296 16.1296 16.7012 16.7012 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 ( 1389 PWs) bands (ev): -7.0608 -7.0608 3.3484 3.3484 5.0855 5.0855 5.3619 5.3619 7.5758 7.5758 7.8210 7.8210 8.0588 8.0588 8.1823 8.1823 9.0993 9.0993 13.2864 13.2864 15.1329 15.1329 16.2180 16.2180 17.7978 17.7978 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 ( 1390 PWs) bands (ev): -6.8955 -6.8955 3.1160 3.1160 4.9765 4.9765 5.3684 5.3684 7.3914 7.3914 7.8411 7.8411 8.0581 8.0581 8.2543 8.2543 8.6606 8.6606 11.8417 11.8417 15.6946 15.6946 16.8543 16.8543 18.7668 18.7668 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 ( 1387 PWs) bands (ev): -6.6807 -6.6807 2.9281 2.9281 4.6228 4.6228 4.9072 4.9072 7.5084 7.5084 7.8963 7.8963 8.0407 8.0407 8.1755 8.1755 8.6186 8.6186 11.5414 11.5414 15.7872 15.7872 17.0078 17.0078 19.3845 19.3845 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 ( 1391 PWs) bands (ev): -6.5459 -6.5459 3.0215 3.0215 3.8870 3.8870 4.6794 4.6794 7.6991 7.6991 7.9080 7.9080 8.0963 8.0963 8.2920 8.2920 8.3965 8.3965 12.3060 12.3060 15.8860 15.8860 17.0539 17.0539 18.3841 18.3841 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 ( 1394 PWs) bands (ev): -6.5823 -6.5823 2.9410 2.9410 3.8263 3.8263 4.7559 4.7559 7.8288 7.8288 7.8665 7.8665 8.1127 8.1127 8.1930 8.1930 8.7846 8.7846 13.1073 13.1073 15.2075 15.2075 17.0751 17.0751 17.8097 17.8097 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 ( 1393 PWs) bands (ev): -6.7633 -6.7633 2.7012 2.7012 4.5105 4.5105 5.0169 5.0169 7.7166 7.7166 7.9157 7.9157 8.0971 8.0971 8.3915 8.3915 9.1910 9.1910 13.2954 13.2954 14.6188 14.6188 16.7308 16.7308 17.5082 17.5082 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 ( 1395 PWs) bands (ev): -6.7242 -6.7242 2.1061 2.1061 4.7160 4.7160 5.0505 5.0505 7.8366 7.8366 7.9288 7.9288 8.1256 8.1256 9.2275 9.2275 9.3243 9.3243 13.1577 13.1577 14.2299 14.2299 15.9114 15.9114 17.8756 17.8756 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 ( 1395 PWs) bands (ev): -6.7795 -6.7795 2.2537 2.2537 4.7522 4.7522 5.0695 5.0695 7.8377 7.8377 7.9075 7.9075 8.1053 8.1053 8.8976 8.8976 9.6492 9.6492 13.2884 13.2884 14.5931 14.5931 15.5872 15.5872 17.6031 17.6031 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1393 PWs) bands (ev): -6.7633 -6.7633 2.7012 2.7012 4.5105 4.5105 5.0169 5.0169 7.7166 7.7166 7.9157 7.9157 8.0971 8.0971 8.3915 8.3915 9.1910 9.1910 13.2954 13.2954 14.6188 14.6188 16.7308 16.7308 17.5082 17.5082 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 ( 1387 PWs) bands (ev): -6.6807 -6.6807 2.9281 2.9281 4.6228 4.6228 4.9072 4.9072 7.5084 7.5084 7.8963 7.8963 8.0407 8.0407 8.1755 8.1755 8.6186 8.6186 11.5414 11.5414 15.7872 15.7872 17.0078 17.0078 19.3845 19.3845 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 ( 1386 PWs) bands (ev): -6.5792 -6.5792 2.8791 2.8791 4.5425 4.5425 5.1234 5.1234 7.3007 7.3007 7.9116 7.9116 7.9915 7.9915 8.1584 8.1584 8.3514 8.3514 10.4766 10.4766 15.4031 15.4031 19.1244 19.1244 20.0622 20.0622 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 ( 1390 PWs) bands (ev): -6.5231 -6.5231 2.9877 2.9877 4.4034 4.4034 4.6424 4.6424 7.4790 7.4790 7.9214 7.9214 7.9724 7.9724 8.1431 8.1431 8.2611 8.2611 10.9932 10.9932 15.6227 15.6227 18.7651 18.7651 19.1880 19.1880 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 ( 1391 PWs) bands (ev): -6.5459 -6.5459 3.0215 3.0215 3.8870 3.8870 4.6794 4.6794 7.6991 7.6991 7.9080 7.9080 8.0963 8.0963 8.2920 8.2920 8.3965 8.3965 12.3060 12.3060 15.8860 15.8860 17.0539 17.0539 18.3841 18.3841 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 ( 1408 PWs) bands (ev): -6.6294 -6.6294 2.4219 2.4219 4.2900 4.2900 4.9000 4.9000 7.8328 7.8328 7.8925 7.8925 8.1049 8.1049 8.6695 8.6695 8.9690 8.9690 13.4342 13.4342 14.2375 14.2375 16.8925 16.8925 17.9196 17.9196 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 ( 1400 PWs) bands (ev): -6.6553 -6.6553 2.6835 2.6835 4.2790 4.2790 5.0643 5.0643 7.6196 7.6196 7.9365 7.9365 8.1095 8.1095 8.5896 8.5896 8.6513 8.6513 11.9990 11.9990 15.5124 15.5124 17.6150 17.6150 17.7897 17.7897 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 ( 1393 PWs) bands (ev): -6.7633 -6.7633 2.7012 2.7012 4.5105 4.5105 5.0169 5.0169 7.7166 7.7166 7.9157 7.9157 8.0971 8.0971 8.3915 8.3915 9.1910 9.1910 13.2954 13.2954 14.6188 14.6188 16.7308 16.7308 17.5082 17.5082 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 ( 1388 PWs) bands (ev): -6.8077 -6.8077 2.8147 2.8147 4.3651 4.3651 5.0774 5.0774 7.7799 7.7799 7.9087 7.9087 8.1245 8.1245 8.2093 8.2093 9.5898 9.5898 13.6955 13.6955 15.1257 15.1257 16.1682 16.1682 16.7106 16.7106 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 ( 1391 PWs) bands (ev): -6.5459 -6.5459 3.0215 3.0215 3.8870 3.8870 4.6794 4.6794 7.6991 7.6991 7.9080 7.9080 8.0963 8.0963 8.2920 8.2920 8.3965 8.3965 12.3060 12.3060 15.8860 15.8860 17.0539 17.0539 18.3841 18.3841 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 ( 1384 PWs) bands (ev): -6.5003 -6.5003 3.4838 3.4838 3.7383 3.7383 4.1090 4.1090 7.8241 7.8241 7.8700 7.8700 8.0834 8.0834 8.1654 8.1654 8.1990 8.1990 12.9440 12.9440 16.1178 16.1178 17.0824 17.0824 17.2153 17.2153 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 ( 1396 PWs) bands (ev): -6.6161 -6.6161 2.6148 2.6148 3.9872 3.9872 4.9720 4.9720 7.8291 7.8291 7.8836 7.8836 8.1037 8.1037 8.3880 8.3880 9.1638 9.1638 12.6932 12.6932 15.4824 15.4824 16.8263 16.8263 17.7661 17.7661 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 ( 1408 PWs) bands (ev): -6.6294 -6.6294 2.4219 2.4219 4.2900 4.2900 4.9000 4.9000 7.8328 7.8328 7.8925 7.8925 8.1049 8.1049 8.6695 8.6695 8.9690 8.9690 13.4342 13.4342 14.2375 14.2375 16.8925 16.8925 17.9196 17.9196 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 ( 1394 PWs) bands (ev): -6.5823 -6.5823 2.9410 2.9410 3.8263 3.8263 4.7559 4.7559 7.8288 7.8288 7.8665 7.8665 8.1127 8.1127 8.1930 8.1930 8.7846 8.7846 13.1073 13.1073 15.2075 15.2075 17.0751 17.0751 17.8097 17.8097 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 ( 1391 PWs) bands (ev): -6.5459 -6.5459 3.0215 3.0215 3.8870 3.8870 4.6794 4.6794 7.6991 7.6991 7.9080 7.9080 8.0963 8.0963 8.2920 8.2920 8.3965 8.3965 12.3060 12.3060 15.8860 15.8860 17.0539 17.0539 18.3841 18.3841 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 ( 1392 PWs) bands (ev): -6.5302 -6.5302 3.1728 3.1728 3.5276 3.5276 4.9854 4.9854 7.5924 7.5924 7.9137 7.9137 8.1241 8.1241 8.2401 8.2401 8.5083 8.5083 11.4961 11.4961 15.9372 15.9372 18.5148 18.5148 18.6278 18.6278 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 9.7535 ev ! total energy = -152.56190874 Ry Harris-Foulkes estimate = -152.56190874 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.53391006 Ry hartree contribution = 42.45262541 Ry xc contribution = -53.52683099 Ry ewald contribution = -96.95377725 Ry smearing contrib. (-TS) = -0.00001584 Ry convergence has been achieved in 7 iterations Writing output data file CuBr.save init_run : 0.71s CPU 1.08s WALL ( 1 calls) electrons : 11.36s CPU 13.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.62s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.62s CPU 11.73s WALL ( 8 calls) sum_band : 1.58s CPU 1.65s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.12s CPU 0.12s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1105 calls) cegterg : 9.33s CPU 9.60s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.55s WALL ( 520 calls) addusdens : 0.04s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 5.17s CPU 5.36s WALL ( 1884 calls) s_psi : 0.19s CPU 0.19s WALL ( 1884 calls) g_psi : 0.02s CPU 0.01s WALL ( 1299 calls) cdiaghg : 3.65s CPU 3.76s WALL ( 1754 calls) cegterg:over : 0.21s CPU 0.25s WALL ( 1299 calls) cegterg:upda : 0.19s CPU 0.19s WALL ( 1299 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 520 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 1754 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1754 calls) cdiaghg:para : 0.28s CPU 0.27s WALL ( 3508 calls) Called by h_psi: h_psi:vloc : 4.60s CPU 4.88s WALL ( 1884 calls) h_psi:vnl : 0.57s CPU 0.47s WALL ( 1884 calls) add_vuspsi : 0.29s CPU 0.25s WALL ( 1884 calls) General routines calbec : 0.37s CPU 0.29s WALL ( 2404 calls) fft : 0.01s CPU 0.02s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 5.18s CPU 5.47s WALL ( 167296 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 3.34s CPU 3.48s WALL ( 167602 calls) PWSCF : 14.28s CPU 21.66s WALL This run was terminated on: 16: 2:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=