Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:31 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 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 25 19 5 504 340 56 Max 26 20 6 507 348 61 Sum 925 703 211 18197 12387 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.4829 a.u. unit-cell volume = 296.2788 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.482933 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 S 6.00 32.06500 S( 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: 18197 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 98, 36) NL pseudopotentials 0.08 Mb ( 49, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 505) G-vector shells 0.00 Mb ( 184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 98, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99951, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 3.7 total cpu time spent up to now is 9.9 secs total energy = -266.40766270 Ry Harris-Foulkes estimate = -266.41724956 Ry estimated scf accuracy < 0.01830169 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.8 secs total energy = -266.40691946 Ry Harris-Foulkes estimate = -266.41821285 Ry estimated scf accuracy < 0.02285403 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -266.41200465 Ry Harris-Foulkes estimate = -266.41454539 Ry estimated scf accuracy < 0.00672181 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -266.41329196 Ry Harris-Foulkes estimate = -266.41335516 Ry estimated scf accuracy < 0.00023084 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -266.41332335 Ry Harris-Foulkes estimate = -266.41332383 Ry estimated scf accuracy < 0.00000131 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.4 total cpu time spent up to now is 24.2 secs total energy = -266.41332468 Ry Harris-Foulkes estimate = -266.41332482 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 1.8 total cpu time spent up to now is 26.6 secs total energy = -266.41332469 Ry Harris-Foulkes estimate = -266.41332471 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -4.8868 -4.8868 4.7869 4.7869 4.7869 4.7869 4.8023 4.8023 6.7358 6.7358 6.7358 6.7358 8.1129 8.1129 8.1129 8.1129 8.2740 8.2740 8.6022 8.6022 8.6022 8.6022 9.3933 9.3933 10.3639 10.3639 10.3639 10.3639 10.4060 10.4060 13.6022 13.6022 13.7679 13.7679 13.7679 13.7679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8778 0.8778 0.8778 0.8778 0.2453 0.2453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1534 PWs) bands (ev): -4.7803 -4.7803 4.4761 4.4761 4.8158 4.8158 4.8268 4.8268 6.7844 6.7844 6.7888 6.7888 8.0400 8.0400 8.0680 8.0680 8.1910 8.1910 8.4904 8.4904 8.5024 8.5024 9.2376 9.2376 10.2141 10.2141 10.2687 10.2687 10.5467 10.5467 13.6010 13.6010 14.0396 14.0396 14.1453 14.1453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1546 PWs) bands (ev): -4.5025 -4.5025 3.7794 3.7794 4.8882 4.8882 4.9017 4.9017 6.9294 6.9294 6.9480 6.9480 7.8493 7.8493 7.9368 7.9368 7.9564 7.9564 8.2502 8.2502 8.2531 8.2531 8.7043 8.7043 9.9793 9.9793 10.0795 10.0795 10.7987 10.7987 14.1591 14.1591 14.6828 14.6828 14.7855 14.7855 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 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 ( 1561 PWs) bands (ev): -4.1878 -4.1878 3.1129 3.1129 4.9631 4.9631 4.9800 4.9800 7.1469 7.1469 7.1970 7.1970 7.6335 7.6335 7.7221 7.7221 7.7721 7.7721 7.9647 7.9647 7.9743 7.9743 8.1486 8.1486 9.8369 9.8369 9.9663 9.9663 10.8730 10.8730 14.9050 14.9050 14.9770 14.9770 15.4756 15.4756 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 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 ( 1538 PWs) bands (ev): -4.0433 -4.0433 2.8343 2.8343 4.9951 4.9951 5.0138 5.0138 7.2976 7.2976 7.4108 7.4108 7.5153 7.5153 7.6451 7.6451 7.7129 7.7129 7.7782 7.7782 7.7808 7.7808 7.9165 7.9165 9.7928 9.7928 9.9313 9.9313 10.8834 10.8834 14.8869 14.8869 14.9447 14.9447 16.2649 16.2649 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 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 ( 1534 PWs) bands (ev): -4.7803 -4.7803 4.4761 4.4761 4.8158 4.8158 4.8268 4.8268 6.7844 6.7844 6.7888 6.7888 8.0400 8.0400 8.0680 8.0680 8.1910 8.1910 8.4904 8.4904 8.5024 8.5024 9.2376 9.2376 10.2141 10.2141 10.2687 10.2687 10.5467 10.5467 13.6010 13.6010 14.0396 14.0396 14.1453 14.1453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1531 PWs) bands (ev): -4.7448 -4.7448 4.3912 4.3912 4.8281 4.8281 4.8357 4.8357 6.7784 6.7784 6.8158 6.8158 8.0042 8.0042 8.0533 8.0533 8.1774 8.1774 8.3571 8.3571 8.5914 8.5914 9.2675 9.2675 9.9682 9.9682 10.0059 10.0059 10.9905 10.9905 13.2699 13.2699 14.2969 14.2969 14.3746 14.3746 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 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 ( 1546 PWs) bands (ev): -4.5236 -4.5236 3.8963 3.8963 4.8497 4.8497 4.8928 4.8928 6.8673 6.8673 6.9294 6.9294 7.8605 7.8605 7.8953 7.8953 7.9628 7.9628 8.2101 8.2101 8.4671 8.4671 8.9372 8.9372 9.6256 9.6256 9.7364 9.7364 11.5075 11.5075 13.3649 13.3649 14.8265 14.8265 14.9920 14.9920 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 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 ( 1575 PWs) bands (ev): -4.2170 -4.2170 3.3248 3.3248 4.8046 4.8046 4.9691 4.9691 7.0423 7.0423 7.1121 7.1121 7.5891 7.5891 7.7056 7.7056 7.7711 7.7711 8.0551 8.0551 8.1874 8.1874 8.3701 8.3701 9.4437 9.4437 9.6373 9.6373 11.6857 11.6857 14.5165 14.5165 14.7699 14.7699 15.3534 15.3534 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 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 ( 1555 PWs) bands (ev): -4.0077 -4.0077 2.9786 2.9786 4.7319 4.7319 5.0132 5.0132 7.2116 7.2116 7.2983 7.2983 7.4138 7.4138 7.6460 7.6460 7.7116 7.7116 7.8621 7.8621 7.9205 7.9205 8.0322 8.0322 9.3706 9.3706 9.6490 9.6490 11.6756 11.6756 14.4883 14.4883 15.3839 15.3839 16.0679 16.0679 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 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 ( 1554 PWs) bands (ev): -4.0560 -4.0560 3.0746 3.0746 4.7105 4.7105 4.9969 4.9969 7.1444 7.1444 7.3264 7.3264 7.4587 7.4587 7.5991 7.5991 7.8018 7.8018 7.8424 7.8424 7.9258 7.9258 8.1588 8.1588 9.3404 9.3404 9.7449 9.7449 11.6793 11.6793 14.4484 14.4484 15.4533 15.4533 15.7790 15.7790 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 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 ( 1562 PWs) bands (ev): -4.3219 -4.3219 3.5436 3.5436 4.7589 4.7589 4.9344 4.9344 6.9659 6.9659 7.0961 7.0961 7.6525 7.6525 7.8005 7.8005 7.8954 7.8954 8.0727 8.0727 8.1452 8.1452 8.5975 8.5975 9.3529 9.3529 9.9362 9.9362 11.6362 11.6362 14.2190 14.2190 14.6237 14.6237 15.4145 15.4145 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 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 ( 1552 PWs) bands (ev): -4.6161 -4.6161 4.1024 4.1024 4.8151 4.8151 4.8638 4.8638 6.8365 6.8365 6.8943 6.8943 7.8977 7.8977 8.0016 8.0016 8.0762 8.0762 8.2811 8.2811 8.4133 8.4133 9.0566 9.0566 9.6115 9.6115 10.1741 10.1741 11.1648 11.1648 13.5537 13.5537 14.4686 14.4686 14.6598 14.6598 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 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 ( 1546 PWs) bands (ev): -4.5025 -4.5025 3.7794 3.7794 4.8882 4.8882 4.9017 4.9017 6.9294 6.9294 6.9480 6.9480 7.8493 7.8493 7.9368 7.9368 7.9564 7.9564 8.2502 8.2502 8.2531 8.2531 8.7043 8.7043 9.9793 9.9793 10.0795 10.0795 10.7987 10.7987 14.1591 14.1591 14.6828 14.6828 14.7855 14.7855 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 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 ( 1546 PWs) bands (ev): -4.5236 -4.5236 3.8963 3.8963 4.8497 4.8497 4.8928 4.8928 6.8673 6.8673 6.9294 6.9294 7.8605 7.8605 7.8953 7.8953 7.9628 7.9628 8.2101 8.2101 8.4671 8.4671 8.9372 8.9372 9.6256 9.6256 9.7364 9.7364 11.5075 11.5075 13.3649 13.3649 14.8265 14.8265 14.9920 14.9920 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 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 ( 1587 PWs) bands (ev): -4.3749 -4.3749 3.6184 3.6184 4.9323 4.9323 4.9335 4.9335 6.8836 6.8836 6.9491 6.9491 7.6228 7.6228 7.8009 7.8009 7.8485 7.8485 8.2389 8.2389 8.5710 8.5710 8.9853 8.9853 9.2253 9.2253 9.2670 9.2670 12.0130 12.0130 12.6878 12.6878 15.7714 15.7714 15.8101 15.8102 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 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 ( 1563 PWs) bands (ev): -4.1248 -4.1248 3.2711 3.2711 4.8358 4.8358 4.9954 4.9954 6.9790 6.9790 7.0068 7.0068 7.3247 7.3247 7.7110 7.7110 7.7428 7.7428 8.1957 8.1957 8.3914 8.3914 8.5749 8.5749 8.9705 8.9705 9.1169 9.1169 12.2884 12.2884 13.0951 13.0951 15.3900 15.3900 16.4499 16.4499 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 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 ( 1564 PWs) bands (ev): -3.9147 -3.9147 3.1528 3.1528 4.4265 4.4265 5.0377 5.0377 7.0322 7.0322 7.1449 7.1449 7.2191 7.2191 7.6793 7.6793 7.7351 7.7351 8.0253 8.0253 8.0935 8.0935 8.1563 8.1563 8.9337 8.9337 9.1697 9.1697 12.3072 12.3072 14.5277 14.5277 15.0337 15.0337 16.5779 16.5779 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 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 ( 1560 PWs) bands (ev): -3.8903 -3.8903 3.3371 3.3371 4.0568 4.0568 5.0329 5.0329 7.0497 7.0497 7.2318 7.2318 7.3281 7.3281 7.6366 7.6366 7.7764 7.7764 7.8830 7.8830 7.9718 7.9718 8.1306 8.1306 8.9251 8.9251 9.3261 9.3261 12.3926 12.3926 14.6457 14.6457 15.7022 15.7022 16.6093 16.6093 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 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 ( 1554 PWs) bands (ev): -4.0686 -4.0686 3.4502 3.4502 4.2858 4.2858 4.9894 4.9894 7.0190 7.0190 7.2886 7.2886 7.4279 7.4279 7.5745 7.5745 7.8301 7.8301 7.9246 7.9246 8.0312 8.0312 8.4272 8.4272 8.9697 8.9697 9.6075 9.6075 12.4358 12.4358 14.4494 14.4494 14.6422 14.6422 16.8422 16.8423 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 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 ( 1562 PWs) bands (ev): -4.3219 -4.3219 3.5436 3.5436 4.7589 4.7589 4.9344 4.9344 6.9659 6.9659 7.0961 7.0961 7.6525 7.6525 7.8005 7.8005 7.8954 7.8954 8.0727 8.0727 8.1452 8.1452 8.5975 8.5975 9.3529 9.3529 9.9362 9.9362 11.6362 11.6362 14.2190 14.2190 14.6237 14.6237 15.4145 15.4145 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 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 ( 1561 PWs) bands (ev): -4.1878 -4.1878 3.1129 3.1129 4.9631 4.9631 4.9800 4.9800 7.1469 7.1469 7.1970 7.1970 7.6335 7.6335 7.7221 7.7221 7.7721 7.7721 7.9647 7.9647 7.9743 7.9743 8.1486 8.1486 9.8369 9.8369 9.9663 9.9663 10.8730 10.8730 14.9050 14.9050 14.9770 14.9770 15.4756 15.4756 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 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 ( 1575 PWs) bands (ev): -4.2170 -4.2170 3.3248 3.3248 4.8046 4.8046 4.9691 4.9691 7.0423 7.0423 7.1121 7.1121 7.5891 7.5891 7.7056 7.7056 7.7711 7.7711 8.0551 8.0551 8.1874 8.1874 8.3701 8.3701 9.4437 9.4437 9.6373 9.6373 11.6857 11.6857 14.5165 14.5165 14.7699 14.7699 15.3534 15.3534 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 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 ( 1563 PWs) bands (ev): -4.1248 -4.1248 3.2711 3.2711 4.8358 4.8358 4.9954 4.9954 6.9790 6.9790 7.0068 7.0068 7.3247 7.3247 7.7110 7.7110 7.7428 7.7428 8.1957 8.1957 8.3914 8.3914 8.5749 8.5749 8.9705 8.9705 9.1169 9.1169 12.2884 12.2884 13.0951 13.0951 15.3900 15.3900 16.4499 16.4499 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 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 ( 1572 PWs) bands (ev): -3.9561 -3.9561 2.9792 2.9792 5.0310 5.0310 5.0457 5.0457 6.9229 6.9229 6.9923 6.9923 7.0350 7.0350 7.7027 7.7027 7.7165 7.7165 8.2433 8.2433 8.4733 8.4733 8.5748 8.5748 8.6241 8.6241 8.8282 8.8282 12.2025 12.2025 12.3646 12.3646 16.7273 16.7273 17.6979 17.6990 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 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 ( 1573 PWs) bands (ev): -3.8106 -3.8106 2.9031 2.9031 4.7779 4.7779 5.0685 5.0685 6.8861 6.8861 6.9610 6.9610 7.0633 7.0633 7.7016 7.7016 7.7570 7.7570 8.1381 8.1381 8.1635 8.1635 8.2711 8.2711 8.7187 8.7187 8.8272 8.8272 12.2245 12.2245 12.9119 12.9119 16.6399 16.6399 18.1645 18.1645 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 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 ( 1568 PWs) bands (ev): -3.7845 -3.7845 3.2068 3.2068 4.1315 4.1315 5.0638 5.0638 6.9250 6.9250 7.0972 7.0972 7.1750 7.1750 7.7324 7.7324 7.8207 7.8207 7.9137 7.9137 7.9794 7.9794 8.1502 8.1502 8.7965 8.7965 8.9731 8.9731 12.3087 12.3087 14.4039 14.4039 16.1264 16.1264 17.7108 17.7111 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 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 ( 1560 PWs) bands (ev): -3.8903 -3.8903 3.3371 3.3371 4.0568 4.0568 5.0329 5.0329 7.0497 7.0497 7.2318 7.2318 7.3281 7.3281 7.6366 7.6366 7.7764 7.7764 7.8830 7.8830 7.9718 7.9718 8.1306 8.1306 8.9251 8.9251 9.3261 9.3261 12.3926 12.3926 14.6458 14.6458 15.7022 15.7022 16.6093 16.6093 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 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 ( 1554 PWs) bands (ev): -4.0560 -4.0560 3.0746 3.0746 4.7105 4.7105 4.9969 4.9969 7.1444 7.1444 7.3264 7.3264 7.4587 7.4587 7.5991 7.5991 7.8018 7.8018 7.8424 7.8424 7.9258 7.9258 8.1588 8.1588 9.3404 9.3404 9.7449 9.7449 11.6793 11.6793 14.4484 14.4484 15.4533 15.4533 15.7790 15.7790 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 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 ( 1538 PWs) bands (ev): -4.0433 -4.0433 2.8343 2.8343 4.9951 4.9951 5.0138 5.0138 7.2976 7.2976 7.4108 7.4108 7.5153 7.5153 7.6451 7.6451 7.7129 7.7129 7.7782 7.7782 7.7808 7.7808 7.9165 7.9165 9.7928 9.7928 9.9313 9.9313 10.8834 10.8834 14.8869 14.8869 14.9447 14.9447 16.2649 16.2649 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 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 ( 1555 PWs) bands (ev): -4.0077 -4.0077 2.9786 2.9786 4.7319 4.7319 5.0132 5.0132 7.2116 7.2116 7.2983 7.2983 7.4138 7.4138 7.6460 7.6460 7.7116 7.7116 7.8621 7.8621 7.9205 7.9205 8.0322 8.0322 9.3706 9.3706 9.6490 9.6490 11.6756 11.6756 14.4883 14.4883 15.3839 15.3839 16.0679 16.0679 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 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 ( 1564 PWs) bands (ev): -3.9147 -3.9147 3.1528 3.1528 4.4265 4.4265 5.0377 5.0377 7.0322 7.0322 7.1449 7.1449 7.2191 7.2191 7.6793 7.6793 7.7351 7.7351 8.0253 8.0253 8.0935 8.0935 8.1563 8.1563 8.9337 8.9337 9.1697 9.1697 12.3072 12.3072 14.5277 14.5277 15.0337 15.0337 16.5779 16.5779 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 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 ( 1573 PWs) bands (ev): -3.8106 -3.8106 2.9031 2.9031 4.7779 4.7779 5.0685 5.0685 6.8861 6.8861 6.9610 6.9610 7.0633 7.0633 7.7016 7.7016 7.7570 7.7570 8.1381 8.1381 8.1635 8.1635 8.2711 8.2711 8.7187 8.7187 8.8272 8.8272 12.2245 12.2245 12.9119 12.9119 16.6399 16.6399 18.1645 18.1645 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 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 ( 1588 PWs) bands (ev): -3.7637 -3.7637 2.7317 2.7317 5.0716 5.0716 5.0938 5.0938 6.8046 6.8046 6.8342 6.8342 7.0386 7.0386 7.7024 7.7024 7.7943 7.7943 8.1459 8.1459 8.1925 8.1925 8.3314 8.3314 8.5938 8.5938 8.7893 8.7893 12.0785 12.0785 12.2666 12.2666 17.4417 17.4417 19.4313 19.4314 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 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 ( 1546 PWs) bands (ev): -4.5236 -4.5236 3.8963 3.8963 4.8497 4.8497 4.8928 4.8928 6.8673 6.8673 6.9294 6.9294 7.8605 7.8605 7.8953 7.8953 7.9628 7.9628 8.2101 8.2101 8.4671 8.4671 8.9372 8.9372 9.6256 9.6256 9.7364 9.7364 11.5075 11.5075 13.3649 13.3649 14.8265 14.8265 14.9920 14.9920 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 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 ( 1552 PWs) bands (ev): -4.6161 -4.6161 4.1024 4.1024 4.8151 4.8151 4.8638 4.8638 6.8365 6.8365 6.8943 6.8943 7.8977 7.8977 8.0016 8.0016 8.0762 8.0762 8.2811 8.2811 8.4133 8.4133 9.0566 9.0566 9.6115 9.6115 10.1741 10.1741 11.1648 11.1648 13.5537 13.5537 14.4686 14.4686 14.6598 14.6598 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 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 ( 1558 PWs) bands (ev): -4.2860 -4.2860 3.5455 3.5455 4.7462 4.7462 4.9418 4.9418 6.9402 6.9402 7.0523 7.0523 7.6016 7.6016 7.7026 7.7026 7.8506 7.8506 8.1523 8.1523 8.2912 8.2912 8.7430 8.7430 9.1124 9.1124 9.5395 9.5395 12.2902 12.2902 13.4035 13.4035 14.6778 14.6778 16.0223 16.0223 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 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 ( 1560 PWs) bands (ev): -4.0238 -4.0238 3.2796 3.2796 4.4531 4.4531 4.9937 4.9937 7.0437 7.0437 7.1959 7.1959 7.3817 7.3817 7.5828 7.5828 7.8041 7.8041 7.9677 7.9677 8.0753 8.0753 8.3212 8.3212 9.0253 9.0253 9.3526 9.3526 12.6065 12.6065 14.1981 14.1981 14.6713 14.6713 16.4301 16.4301 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 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 ( 1556 PWs) bands (ev): -3.9064 -3.9064 3.1815 3.1815 4.2894 4.2894 5.0166 5.0166 7.0928 7.0928 7.2510 7.2510 7.3143 7.3143 7.6075 7.6075 7.8336 7.8336 7.8432 7.8432 7.9644 7.9644 8.0823 8.0823 9.0279 9.0279 9.2928 9.2928 12.5949 12.5949 14.1197 14.1197 15.8653 15.8653 16.2755 16.2755 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 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 ( 1575 PWs) bands (ev): -4.2170 -4.2170 3.3248 3.3248 4.8046 4.8046 4.9691 4.9691 7.0423 7.0423 7.1121 7.1121 7.5891 7.5891 7.7056 7.7056 7.7711 7.7711 8.0551 8.0551 8.1874 8.1874 8.3701 8.3701 9.4437 9.4437 9.6373 9.6373 11.6857 11.6857 14.5165 14.5165 14.7699 14.7699 15.3534 15.3534 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 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 ( 1562 PWs) bands (ev): -4.3219 -4.3219 3.5436 3.5436 4.7589 4.7589 4.9344 4.9344 6.9659 6.9659 7.0961 7.0961 7.6525 7.6525 7.8005 7.8005 7.8954 7.8954 8.0727 8.0727 8.1452 8.1452 8.5975 8.5975 9.3529 9.3529 9.9362 9.9362 11.6362 11.6362 14.2190 14.2190 14.6237 14.6237 15.4145 15.4145 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 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 ( 1558 PWs) bands (ev): -4.2860 -4.2860 3.5455 3.5455 4.7462 4.7462 4.9418 4.9418 6.9402 6.9402 7.0523 7.0523 7.6016 7.6016 7.7026 7.7026 7.8506 7.8506 8.1523 8.1523 8.2912 8.2912 8.7430 8.7430 9.1124 9.1124 9.5395 9.5395 12.2902 12.2902 13.4035 13.4035 14.6778 14.6778 16.0223 16.0223 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 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 ( 1563 PWs) bands (ev): -4.1248 -4.1248 3.2711 3.2711 4.8358 4.8358 4.9954 4.9954 6.9790 6.9790 7.0068 7.0068 7.3247 7.3247 7.7110 7.7110 7.7428 7.7428 8.1957 8.1957 8.3914 8.3914 8.5749 8.5749 8.9705 8.9705 9.1169 9.1169 12.2884 12.2884 13.0951 13.0951 15.3900 15.3900 16.4499 16.4499 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 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 ( 1553 PWs) bands (ev): -3.9229 -3.9229 3.1216 3.1216 4.6253 4.6253 5.0062 5.0062 6.9651 6.9651 7.0721 7.0721 7.1486 7.1486 7.6540 7.6540 7.7593 7.7593 8.1095 8.1095 8.1941 8.1941 8.3648 8.3648 8.7961 8.7961 8.9410 8.9410 12.8946 12.8946 13.1186 13.1186 15.2606 15.2606 17.7441 17.7441 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 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 ( 1566 PWs) bands (ev): -3.8041 -3.8041 3.2940 3.2940 4.0874 4.0874 5.0084 5.0084 6.9534 6.9534 7.1218 7.1218 7.1869 7.1869 7.6845 7.6845 7.8096 7.8096 7.9058 7.9058 8.0216 8.0216 8.1368 8.1368 8.8066 8.8066 8.9279 8.9279 13.0488 13.0488 14.4770 14.4770 15.0425 15.0425 16.7955 16.7955 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 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 ( 1564 PWs) bands (ev): -3.8489 -3.8489 3.5301 3.5301 3.8361 3.8361 5.0065 5.0065 6.9959 6.9959 7.1774 7.1774 7.2710 7.2710 7.6548 7.6548 7.7918 7.7918 7.8830 7.8830 8.0252 8.0252 8.1456 8.1456 8.8362 8.8362 9.0660 9.0660 13.2155 13.2155 14.6567 14.6567 14.7459 14.7459 16.7867 16.7867 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 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 ( 1560 PWs) bands (ev): -4.0238 -4.0238 3.2796 3.2796 4.4531 4.4531 4.9937 4.9937 7.0437 7.0437 7.1959 7.1959 7.3817 7.3817 7.5828 7.5828 7.8041 7.8041 7.9677 7.9677 8.0753 8.0753 8.3212 8.3212 9.0253 9.0253 9.3526 9.3526 12.6065 12.6065 14.1981 14.1981 14.6713 14.6713 16.4301 16.4301 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 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 ( 1555 PWs) bands (ev): -4.0077 -4.0077 2.9786 2.9786 4.7319 4.7319 5.0132 5.0132 7.2116 7.2116 7.2983 7.2983 7.4138 7.4138 7.6460 7.6460 7.7116 7.7116 7.8621 7.8621 7.9205 7.9205 8.0322 8.0322 9.3706 9.3706 9.6490 9.6490 11.6756 11.6756 14.4883 14.4883 15.3839 15.3839 16.0679 16.0679 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 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 ( 1554 PWs) bands (ev): -4.0560 -4.0560 3.0746 3.0746 4.7105 4.7105 4.9969 4.9969 7.1444 7.1444 7.3264 7.3264 7.4587 7.4587 7.5991 7.5991 7.8018 7.8018 7.8424 7.8424 7.9258 7.9258 8.1588 8.1588 9.3404 9.3404 9.7449 9.7449 11.6793 11.6793 14.4484 14.4484 15.4533 15.4533 15.7790 15.7790 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 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 ( 1560 PWs) bands (ev): -4.0238 -4.0238 3.2796 3.2796 4.4531 4.4531 4.9937 4.9937 7.0437 7.0437 7.1959 7.1959 7.3817 7.3817 7.5828 7.5828 7.8041 7.8041 7.9677 7.9677 8.0753 8.0753 8.3212 8.3212 9.0253 9.0253 9.3526 9.3526 12.6065 12.6065 14.1981 14.1981 14.6713 14.6713 16.4301 16.4301 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 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 ( 1553 PWs) bands (ev): -3.9229 -3.9229 3.1216 3.1216 4.6253 4.6253 5.0062 5.0062 6.9651 6.9651 7.0721 7.0721 7.1486 7.1486 7.6540 7.6540 7.7593 7.7593 8.1095 8.1095 8.1941 8.1941 8.3648 8.3648 8.7961 8.7961 8.9410 8.9410 12.8946 12.8946 13.1186 13.1186 15.2606 15.2606 17.7441 17.7441 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 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 ( 1573 PWs) bands (ev): -3.8106 -3.8106 2.9031 2.9031 4.7779 4.7779 5.0685 5.0685 6.8861 6.8861 6.9610 6.9610 7.0633 7.0633 7.7016 7.7016 7.7570 7.7570 8.1381 8.1381 8.1635 8.1635 8.2711 8.2711 8.7187 8.7187 8.8272 8.8272 12.2245 12.2245 12.9119 12.9119 16.6399 16.6399 18.1645 18.1645 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 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 ( 1568 PWs) bands (ev): -3.7608 -3.7608 2.9763 2.9763 4.5587 4.5587 5.0217 5.0217 6.8770 6.8770 6.9769 6.9769 7.1001 7.1001 7.7036 7.7036 7.8210 7.8210 7.9716 7.9716 8.0660 8.0660 8.2217 8.2217 8.7135 8.7135 8.8086 8.8086 12.8217 12.8217 13.0034 13.0034 16.5641 16.5641 17.3346 17.3346 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 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 ( 1566 PWs) bands (ev): -3.8041 -3.8041 3.2940 3.2940 4.0874 4.0874 5.0084 5.0084 6.9534 6.9534 7.1218 7.1218 7.1869 7.1869 7.6845 7.6845 7.8096 7.8096 7.9058 7.9058 8.0216 8.0216 8.1368 8.1368 8.8066 8.8066 8.9279 8.9279 13.0488 13.0488 14.4770 14.4770 15.0425 15.0425 16.7955 16.7955 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 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 ( 1556 PWs) bands (ev): -3.9064 -3.9064 3.1815 3.1815 4.2894 4.2894 5.0166 5.0166 7.0928 7.0928 7.2510 7.2510 7.3143 7.3143 7.6075 7.6075 7.8336 7.8336 7.8432 7.8432 7.9644 7.9644 8.0823 8.0823 9.0279 9.0279 9.2928 9.2928 12.5949 12.5949 14.1197 14.1197 15.8653 15.8653 16.2755 16.2755 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 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 ( 1564 PWs) bands (ev): -3.9147 -3.9147 3.1528 3.1528 4.4265 4.4265 5.0377 5.0377 7.0322 7.0322 7.1449 7.1449 7.2191 7.2191 7.6793 7.6793 7.7351 7.7351 8.0253 8.0253 8.0935 8.0935 8.1563 8.1563 8.9337 8.9337 9.1697 9.1697 12.3072 12.3072 14.5277 14.5277 15.0337 15.0337 16.5779 16.5779 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 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 ( 1560 PWs) bands (ev): -4.0238 -4.0238 3.2796 3.2796 4.4531 4.4531 4.9937 4.9937 7.0437 7.0437 7.1959 7.1959 7.3817 7.3817 7.5828 7.5828 7.8041 7.8041 7.9677 7.9677 8.0753 8.0753 8.3212 8.3212 9.0253 9.0253 9.3526 9.3526 12.6065 12.6065 14.1981 14.1981 14.6713 14.6713 16.4301 16.4301 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 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 ( 1554 PWs) bands (ev): -4.0686 -4.0686 3.4502 3.4502 4.2858 4.2858 4.9894 4.9894 7.0190 7.0190 7.2886 7.2886 7.4279 7.4279 7.5745 7.5745 7.8301 7.8301 7.9246 7.9246 8.0312 8.0312 8.4272 8.4272 8.9697 8.9697 9.6075 9.6075 12.4358 12.4358 14.4494 14.4494 14.6422 14.6422 16.8422 16.8422 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 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 ( 1566 PWs) bands (ev): -3.8041 -3.8041 3.2940 3.2940 4.0874 4.0874 5.0084 5.0084 6.9534 6.9534 7.1218 7.1218 7.1869 7.1869 7.6845 7.6845 7.8096 7.8096 7.9058 7.9058 8.0216 8.0216 8.1368 8.1368 8.8066 8.8066 8.9279 8.9279 13.0488 13.0488 14.4770 14.4770 15.0425 15.0425 16.7955 16.7955 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 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 ( 1564 PWs) bands (ev): -3.7579 -3.7579 3.6481 3.6481 3.6644 3.6644 4.9628 4.9628 6.9212 6.9212 7.1022 7.1022 7.1844 7.1844 7.7239 7.7239 7.7424 7.7424 7.9244 7.9244 7.9535 7.9535 8.1147 8.1147 8.7558 8.7558 8.8357 8.8357 14.3973 14.3973 14.7122 14.7122 14.7559 14.7559 15.1121 15.1121 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 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 ( 1560 PWs) bands (ev): -3.8903 -3.8903 3.3371 3.3371 4.0568 4.0568 5.0329 5.0329 7.0497 7.0497 7.2318 7.2318 7.3281 7.3281 7.6366 7.6366 7.7764 7.7764 7.8830 7.8830 7.9718 7.9718 8.1306 8.1306 8.9251 8.9251 9.3261 9.3261 12.3926 12.3926 14.6457 14.6457 15.7022 15.7022 16.6093 16.6093 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 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 ( 1556 PWs) bands (ev): -3.9064 -3.9064 3.1815 3.1815 4.2894 4.2894 5.0166 5.0166 7.0928 7.0928 7.2510 7.2510 7.3143 7.3143 7.6075 7.6075 7.8336 7.8336 7.8432 7.8432 7.9644 7.9644 8.0823 8.0823 9.0279 9.0279 9.2928 9.2928 12.5949 12.5949 14.1197 14.1197 15.8653 15.8653 16.2755 16.2755 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 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 ( 1564 PWs) bands (ev): -3.8489 -3.8489 3.5301 3.5301 3.8361 3.8361 5.0065 5.0065 6.9959 6.9959 7.1774 7.1774 7.2710 7.2710 7.6548 7.6548 7.7918 7.7918 7.8830 7.8830 8.0252 8.0252 8.1456 8.1456 8.8362 8.8362 9.0660 9.0660 13.2155 13.2155 14.6567 14.6567 14.7459 14.7459 16.7867 16.7867 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 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 ( 1566 PWs) bands (ev): -3.8041 -3.8041 3.2940 3.2940 4.0874 4.0874 5.0084 5.0084 6.9534 6.9534 7.1218 7.1218 7.1869 7.1869 7.6845 7.6845 7.8096 7.8096 7.9058 7.9058 8.0216 8.0216 8.1368 8.1368 8.8066 8.8066 8.9279 8.9279 13.0488 13.0488 14.4770 14.4770 15.0425 15.0425 16.7955 16.7955 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 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 ( 1568 PWs) bands (ev): -3.7845 -3.7845 3.2068 3.2068 4.1315 4.1315 5.0638 5.0638 6.9250 6.9250 7.0972 7.0972 7.1750 7.1750 7.7324 7.7324 7.8207 7.8207 7.9137 7.9137 7.9794 7.9794 8.1502 8.1502 8.7965 8.7965 8.9731 8.9731 12.3087 12.3087 14.4039 14.4039 16.1264 16.1264 17.7031 17.7107 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 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 10.3907 ev ! total energy = -266.41332470 Ry Harris-Foulkes estimate = -266.41332470 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.09564941 Ry hartree contribution = 77.57469376 Ry xc contribution = -94.52276223 Ry ewald contribution = -165.36960169 Ry smearing contrib. (-TS) = -0.00000512 Ry convergence has been achieved in 8 iterations Writing output data file Cu2S.save init_run : 0.95s CPU 1.16s WALL ( 1 calls) electrons : 24.86s CPU 26.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.89s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.37s CPU 21.65s WALL ( 9 calls) sum_band : 4.12s CPU 4.21s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.34s CPU 0.35s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 1235 calls) cegterg : 19.60s CPU 20.07s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.76s WALL ( 585 calls) addusdens : 0.11s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 11.32s CPU 11.98s WALL ( 2177 calls) s_psi : 0.79s CPU 0.79s WALL ( 2177 calls) g_psi : 0.02s CPU 0.02s WALL ( 1527 calls) cdiaghg : 6.75s CPU 6.60s WALL ( 2047 calls) cegterg:over : 0.47s CPU 0.48s WALL ( 1527 calls) cegterg:upda : 0.33s CPU 0.32s WALL ( 1527 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 585 calls) cdiaghg:chol : 0.33s CPU 0.36s WALL ( 2047 calls) cdiaghg:inve : 0.11s CPU 0.14s WALL ( 2047 calls) cdiaghg:para : 0.39s CPU 0.42s WALL ( 4094 calls) Called by h_psi: h_psi:vloc : 9.63s CPU 10.13s WALL ( 2177 calls) h_psi:vnl : 1.68s CPU 1.83s WALL ( 2177 calls) add_vuspsi : 0.99s CPU 1.02s WALL ( 2177 calls) General routines calbec : 0.95s CPU 1.07s WALL ( 2762 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 10.68s CPU 11.25s WALL ( 274052 calls) interpolate : 0.01s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 5.28s CPU 5.70s WALL ( 274397 calls) PWSCF : 28.88s CPU 34.24s WALL This run was terminated on: 17:40: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=