Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:23 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 26 20 6 549 373 63 Max 27 21 7 555 384 65 Sum 955 745 235 19891 13635 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.7007 a.u. unit-cell volume = 322.9107 (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)= 7.700740 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Se 6.00 78.96000 Se( 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: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13635 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 112, 36) NL pseudopotentials 0.07 Mb ( 56, 82) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 112, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 82, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.99946, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 21.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 4.2 total cpu time spent up to now is 9.3 secs total energy = -266.28449200 Ry Harris-Foulkes estimate = -266.28518717 Ry estimated scf accuracy < 0.00646743 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 11.4 secs total energy = -266.28474078 Ry Harris-Foulkes estimate = -266.28481596 Ry estimated scf accuracy < 0.00055362 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.1 total cpu time spent up to now is 13.8 secs total energy = -266.28471460 Ry Harris-Foulkes estimate = -266.28485261 Ry estimated scf accuracy < 0.00023757 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -266.28476934 Ry Harris-Foulkes estimate = -266.28485191 Ry estimated scf accuracy < 0.00024479 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -266.28480550 Ry Harris-Foulkes estimate = -266.28480544 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 22.4 secs total energy = -266.28480583 Ry Harris-Foulkes estimate = -266.28480585 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 1.3 total cpu time spent up to now is 24.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -5.1974 -5.1974 4.7469 4.7469 4.8659 4.8659 4.8659 4.8659 6.5554 6.5554 6.5554 6.5554 7.7684 7.7684 7.7684 7.7684 7.9271 7.9271 8.2100 8.2100 8.2100 8.2100 9.1247 9.1247 10.2140 10.2140 10.3750 10.3750 10.3750 10.3750 13.2093 13.2093 13.3727 13.3727 13.3727 13.3727 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 0.2816 0.2816 0.2816 0.2816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1720 PWs) bands (ev): -5.0974 -5.0974 4.4824 4.4824 4.8250 4.8250 4.8933 4.8933 6.5981 6.5981 6.6024 6.6024 7.7065 7.7065 7.7314 7.7314 7.8572 7.8572 8.1114 8.1114 8.1233 8.1233 8.9143 8.9143 10.0963 10.0963 10.1818 10.1818 10.4250 10.4250 13.3033 13.3033 13.6565 13.6565 13.7728 13.7728 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1700 PWs) bands (ev): -4.8369 -4.8369 3.7505 3.7505 4.8863 4.8863 4.9620 4.9620 6.7251 6.7251 6.7433 6.7433 7.5441 7.5441 7.6229 7.6229 7.6476 7.6476 7.8988 7.8988 7.9033 7.9033 8.3494 8.3494 9.8630 9.8630 9.8793 9.8793 10.4511 10.4511 14.1621 14.1621 14.2947 14.2947 14.4053 14.4053 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1700 PWs) bands (ev): -4.5430 -4.5430 3.0452 3.0452 4.9563 4.9563 5.0332 5.0332 6.9152 6.9152 6.9633 6.9633 7.3484 7.3484 7.4319 7.4319 7.4844 7.4844 7.6462 7.6462 7.6587 7.6587 7.8179 7.8179 9.6920 9.6920 9.7178 9.7178 10.4166 10.4166 14.4749 14.4749 14.5510 14.5510 15.7179 15.7179 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 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1694 PWs) bands (ev): -4.4086 -4.4086 2.7521 2.7521 4.9869 4.9869 5.0638 5.0638 7.0448 7.0448 7.1546 7.1546 7.2241 7.2241 7.3688 7.3688 7.4365 7.4365 7.4797 7.4797 7.4889 7.4889 7.6085 7.6085 9.6333 9.6333 9.6723 9.6723 10.4022 10.4022 14.4446 14.4446 14.5037 14.5037 16.4899 16.4899 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 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1720 PWs) bands (ev): -5.0974 -5.0974 4.4824 4.4824 4.8250 4.8250 4.8933 4.8933 6.5981 6.5981 6.6024 6.6024 7.7065 7.7065 7.7314 7.7314 7.8572 7.8572 8.1114 8.1114 8.1233 8.1233 8.9143 8.9143 10.0963 10.0963 10.1818 10.1818 10.4250 10.4250 13.3033 13.3033 13.6565 13.6565 13.7728 13.7728 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1720 PWs) bands (ev): -5.0640 -5.0640 4.3986 4.3986 4.8274 4.8274 4.9055 4.9055 6.5910 6.5910 6.6279 6.6279 7.6762 7.6762 7.7221 7.7221 7.8423 7.8423 7.9933 7.9933 8.2004 8.2004 8.9422 8.9422 9.7887 9.7887 9.8493 9.8493 11.0131 11.0131 12.7460 12.7460 14.0418 14.0418 14.0821 14.0821 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 ( 1705 PWs) bands (ev): -4.8564 -4.8564 3.8791 3.8791 4.8493 4.8493 4.9468 4.9468 6.6675 6.6675 6.7300 6.7300 7.5536 7.5536 7.5895 7.5895 7.6481 7.6481 7.8613 7.8613 8.0918 8.0918 8.5859 8.5859 9.4003 9.4003 9.4844 9.4844 11.4187 11.4187 12.9421 12.9421 14.5671 14.5671 14.7542 14.7542 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 ( 1689 PWs) bands (ev): -4.5694 -4.5694 3.2687 3.2687 4.8063 4.8063 5.0017 5.0017 6.8215 6.8215 6.8925 6.8925 7.3069 7.3069 7.4196 7.4196 7.4862 7.4862 7.7234 7.7234 7.8448 7.8448 8.0267 8.0267 9.1655 9.1655 9.3598 9.3598 11.4035 11.4035 14.0700 14.0700 14.6905 14.6905 15.0682 15.0682 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 ( 1709 PWs) bands (ev): -4.3743 -4.3743 2.8979 2.8979 4.7256 4.7256 5.0387 5.0387 6.9735 6.9735 7.0526 7.0526 7.1470 7.1470 7.3686 7.3686 7.4334 7.4334 7.5514 7.5514 7.6096 7.6096 7.7103 7.7103 9.0602 9.0602 9.3861 9.3861 11.3173 11.3173 14.0539 14.0539 15.0201 15.0201 16.2830 16.2830 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 ( 1708 PWs) bands (ev): -4.4193 -4.4193 2.9989 2.9989 4.7031 4.7031 5.0240 5.0240 6.9149 6.9149 7.0727 7.0727 7.1957 7.1957 7.3270 7.3270 7.5050 7.5050 7.5360 7.5360 7.6151 7.6151 7.8272 7.8272 9.0109 9.0109 9.5265 9.5265 11.3116 11.3116 14.0615 14.0615 15.0284 15.0284 16.0008 16.0008 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 ( 1699 PWs) bands (ev): -4.6676 -4.6676 3.4998 3.4998 4.7600 4.7600 4.9700 4.9700 6.7563 6.7563 6.8747 6.8747 7.3773 7.3773 7.4983 7.4983 7.5890 7.5890 7.7406 7.7406 7.8061 7.8061 8.2423 8.2423 9.0227 9.0227 9.7811 9.7811 11.3427 11.3427 13.9502 13.9502 14.5638 14.5638 14.9557 14.9557 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 ( 1727 PWs) bands (ev): -4.9433 -4.9433 4.0937 4.0937 4.8216 4.8216 4.9167 4.9167 6.6423 6.6423 6.6967 6.6967 7.5879 7.5879 7.6775 7.6775 7.7514 7.7514 7.9264 7.9264 8.0443 8.0443 8.7079 8.7079 9.3419 9.3419 10.0754 10.0754 11.0313 11.0313 13.2415 13.2415 14.1910 14.1910 14.3063 14.3063 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 ( 1700 PWs) bands (ev): -4.8369 -4.8369 3.7505 3.7505 4.8863 4.8863 4.9620 4.9620 6.7251 6.7251 6.7433 6.7433 7.5441 7.5441 7.6229 7.6229 7.6476 7.6476 7.8988 7.8988 7.9033 7.9033 8.3494 8.3494 9.8630 9.8630 9.8793 9.8793 10.4511 10.4511 14.1621 14.1621 14.2947 14.2947 14.4053 14.4053 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1705 PWs) bands (ev): -4.8564 -4.8564 3.8791 3.8791 4.8493 4.8493 4.9468 4.9468 6.6675 6.6675 6.7300 6.7300 7.5536 7.5536 7.5895 7.5895 7.6481 7.6481 7.8613 7.8613 8.0918 8.0918 8.5859 8.5859 9.4003 9.4003 9.4844 9.4844 11.4187 11.4187 12.9421 12.9421 14.5671 14.5671 14.7542 14.7542 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 ( 1700 PWs) bands (ev): -4.7164 -4.7164 3.5921 3.5921 4.9028 4.9028 5.0090 5.0090 6.6783 6.6783 6.7526 6.7526 7.3403 7.3403 7.5010 7.5010 7.5517 7.5517 7.8827 7.8827 8.1835 8.1835 8.6418 8.6418 8.9617 8.9617 8.9779 8.9779 11.9560 11.9560 12.0594 12.0594 15.6380 15.6380 15.6800 15.6800 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 ( 1700 PWs) bands (ev): -4.4819 -4.4819 3.2197 3.2197 4.8229 4.8229 5.0313 5.0313 6.7620 6.7620 6.8065 6.8065 7.0691 7.0691 7.4226 7.4226 7.4582 7.4582 7.8424 7.8424 8.0300 8.0300 8.2374 8.2374 8.6601 8.6601 8.7873 8.7873 11.9215 11.9215 12.6884 12.6884 15.1630 15.1630 16.3203 16.3203 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 ( 1703 PWs) bands (ev): -4.2854 -4.2854 3.0779 3.0779 4.3924 4.3924 5.0585 5.0585 6.8291 6.8291 6.9093 6.9093 6.9822 6.9822 7.3964 7.3964 7.4522 7.4522 7.6936 7.6936 7.7653 7.7653 7.8201 7.8201 8.5883 8.5883 8.8510 8.8510 11.8564 11.8564 14.3232 14.3232 14.7726 14.7726 16.3827 16.3827 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 ( 1708 PWs) bands (ev): -4.2629 -4.2629 3.2556 3.2556 4.0106 4.0106 5.0529 5.0529 6.8414 6.8414 6.9952 6.9952 7.0717 7.0717 7.3608 7.3608 7.4865 7.4865 7.5749 7.5749 7.6475 7.6475 7.8026 7.8026 8.5586 8.5586 9.0525 9.0525 11.9201 11.9201 14.4988 14.4988 15.8273 15.8273 16.3458 16.3458 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 ( 1696 PWs) bands (ev): -4.4300 -4.4300 3.3898 3.3898 4.2501 4.2501 5.0143 5.0143 6.8055 6.8055 7.0391 7.0391 7.1767 7.1767 7.3020 7.3020 7.5327 7.5327 7.6018 7.6018 7.7060 7.7060 8.0867 8.0867 8.5946 8.5946 9.3982 9.3982 12.0119 12.0119 14.2748 14.2748 14.6327 14.6327 16.3830 16.3830 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 ( 1699 PWs) bands (ev): -4.6676 -4.6676 3.4998 3.4998 4.7600 4.7600 4.9700 4.9700 6.7563 6.7563 6.8747 6.8747 7.3773 7.3773 7.4983 7.4983 7.5890 7.5890 7.7406 7.7406 7.8061 7.8061 8.2423 8.2423 9.0227 9.0227 9.7811 9.7811 11.3427 11.3427 13.9502 13.9502 14.5638 14.5638 14.9557 14.9557 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 ( 1700 PWs) bands (ev): -4.5430 -4.5430 3.0452 3.0452 4.9563 4.9563 5.0332 5.0332 6.9152 6.9152 6.9633 6.9633 7.3484 7.3484 7.4319 7.4319 7.4844 7.4844 7.6462 7.6462 7.6587 7.6587 7.8179 7.8179 9.6920 9.6920 9.7178 9.7178 10.4166 10.4166 14.4749 14.4749 14.5510 14.5510 15.7179 15.7179 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 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1689 PWs) bands (ev): -4.5694 -4.5694 3.2687 3.2687 4.8063 4.8063 5.0017 5.0017 6.8215 6.8215 6.8925 6.8925 7.3069 7.3069 7.4196 7.4196 7.4862 7.4862 7.7234 7.7234 7.8448 7.8448 8.0267 8.0267 9.1655 9.1655 9.3598 9.3598 11.4035 11.4035 14.0700 14.0700 14.6905 14.6905 15.0682 15.0682 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 ( 1700 PWs) bands (ev): -4.4819 -4.4819 3.2197 3.2197 4.8229 4.8229 5.0313 5.0313 6.7620 6.7620 6.8065 6.8065 7.0691 7.0691 7.4226 7.4226 7.4582 7.4582 7.8424 7.8424 8.0300 8.0300 8.2374 8.2374 8.6601 8.6601 8.7873 8.7873 11.9215 11.9215 12.6884 12.6884 15.1630 15.1630 16.3203 16.3203 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 ( 1700 PWs) bands (ev): -4.3232 -4.3232 2.9140 2.9140 4.9830 4.9830 5.1222 5.1222 6.7422 6.7422 6.7684 6.7684 6.8021 6.8021 7.4180 7.4180 7.4279 7.4279 7.8817 7.8817 8.1332 8.1332 8.2633 8.2633 8.2765 8.2765 8.4619 8.4619 11.7013 11.7013 11.8696 11.8696 16.8293 16.8293 17.6347 17.6347 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 ( 1699 PWs) bands (ev): -4.1869 -4.1869 2.8246 2.8246 4.7477 4.7477 5.0957 5.0957 6.7084 6.7084 6.7493 6.7493 6.8318 6.8318 7.4147 7.4147 7.4676 7.4676 7.8032 7.8032 7.8373 7.8373 7.9261 7.9261 8.3656 8.3656 8.4565 8.4565 11.7094 11.7094 12.4429 12.4429 16.7349 16.7349 18.1282 18.1282 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 ( 1710 PWs) bands (ev): -4.1628 -4.1628 3.1248 3.1248 4.0748 4.0748 5.0815 5.0815 6.7400 6.7400 6.8797 6.8797 6.9357 6.9357 7.4441 7.4441 7.5214 7.5214 7.6100 7.6100 7.6533 7.6533 7.8062 7.8062 8.4309 8.4309 8.6423 8.6423 11.7872 11.7872 14.1505 14.1505 16.1972 16.1972 17.2964 17.2964 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 ( 1708 PWs) bands (ev): -4.2629 -4.2629 3.2556 3.2556 4.0106 4.0106 5.0529 5.0529 6.8414 6.8414 6.9952 6.9952 7.0717 7.0717 7.3608 7.3608 7.4865 7.4865 7.5749 7.5749 7.6475 7.6475 7.8026 7.8026 8.5586 8.5586 9.0525 9.0525 11.9201 11.9201 14.4988 14.4988 15.8273 15.8273 16.3458 16.3458 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 ( 1708 PWs) bands (ev): -4.4193 -4.4193 2.9989 2.9989 4.7031 4.7031 5.0240 5.0240 6.9149 6.9149 7.0727 7.0727 7.1957 7.1957 7.3270 7.3270 7.5050 7.5050 7.5360 7.5360 7.6151 7.6151 7.8272 7.8272 9.0109 9.0109 9.5265 9.5265 11.3116 11.3116 14.0615 14.0615 15.0284 15.0284 16.0008 16.0008 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 ( 1694 PWs) bands (ev): -4.4086 -4.4086 2.7521 2.7521 4.9869 4.9869 5.0638 5.0638 7.0448 7.0448 7.1546 7.1546 7.2241 7.2241 7.3688 7.3688 7.4365 7.4365 7.4797 7.4797 7.4889 7.4889 7.6085 7.6085 9.6333 9.6333 9.6723 9.6723 10.4022 10.4022 14.4446 14.4446 14.5037 14.5037 16.4899 16.4899 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 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1709 PWs) bands (ev): -4.3743 -4.3743 2.8979 2.8979 4.7256 4.7256 5.0387 5.0387 6.9735 6.9735 7.0526 7.0526 7.1470 7.1470 7.3686 7.3686 7.4334 7.4334 7.5514 7.5514 7.6096 7.6096 7.7103 7.7103 9.0602 9.0602 9.3861 9.3861 11.3173 11.3173 14.0539 14.0539 15.0201 15.0201 16.2830 16.2830 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 ( 1703 PWs) bands (ev): -4.2854 -4.2854 3.0779 3.0779 4.3924 4.3924 5.0585 5.0585 6.8291 6.8291 6.9093 6.9093 6.9822 6.9822 7.3964 7.3964 7.4522 7.4522 7.6936 7.6936 7.7653 7.7653 7.8201 7.8201 8.5883 8.5883 8.8510 8.8510 11.8564 11.8564 14.3232 14.3232 14.7726 14.7726 16.3827 16.3827 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 ( 1699 PWs) bands (ev): -4.1869 -4.1869 2.8246 2.8246 4.7477 4.7477 5.0957 5.0957 6.7084 6.7084 6.7493 6.7493 6.8318 6.8318 7.4147 7.4147 7.4676 7.4676 7.8032 7.8032 7.8373 7.8373 7.9261 7.9261 8.3656 8.3656 8.4565 8.4565 11.7094 11.7094 12.4429 12.4429 16.7349 16.7349 18.1282 18.1282 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 ( 1724 PWs) bands (ev): -4.1428 -4.1428 2.6493 2.6493 5.0160 5.0160 5.1725 5.1725 6.5893 6.5893 6.6706 6.6706 6.8074 6.8074 7.4137 7.4137 7.5045 7.5045 7.8326 7.8326 7.8505 7.8505 8.0030 8.0030 8.2044 8.2044 8.4175 8.4175 11.5961 11.5961 11.6701 11.6701 17.7946 17.7946 19.3451 19.3451 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 ( 1705 PWs) bands (ev): -4.8564 -4.8564 3.8791 3.8791 4.8493 4.8493 4.9468 4.9468 6.6675 6.6675 6.7300 6.7300 7.5536 7.5536 7.5895 7.5895 7.6481 7.6481 7.8613 7.8613 8.0918 8.0918 8.5859 8.5859 9.4003 9.4003 9.4844 9.4844 11.4187 11.4187 12.9421 12.9421 14.5671 14.5671 14.7542 14.7542 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 ( 1727 PWs) bands (ev): -4.9433 -4.9433 4.0937 4.0937 4.8216 4.8216 4.9167 4.9167 6.6423 6.6423 6.6967 6.6967 7.5879 7.5879 7.6775 7.6775 7.7514 7.7514 7.9264 7.9264 8.0443 8.0443 8.7079 8.7079 9.3419 9.3419 10.0754 10.0754 11.0313 11.0313 13.2415 13.2415 14.1910 14.1910 14.3063 14.3063 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 ( 1696 PWs) bands (ev): -4.6334 -4.6334 3.5068 3.5068 4.7403 4.7403 4.9762 4.9762 6.7319 6.7319 6.8394 6.8394 7.3205 7.3205 7.4205 7.4205 7.5497 7.5497 7.8074 7.8074 7.9372 7.9372 8.3930 8.3930 8.7712 8.7712 9.2987 9.2987 12.1530 12.1530 12.9635 12.9635 14.4110 14.4110 15.7666 15.7666 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 ( 1701 PWs) bands (ev): -4.3880 -4.3880 3.2127 3.2127 4.4257 4.4257 5.0169 5.0169 6.8288 6.8288 6.9625 6.9625 7.1211 7.1211 7.3200 7.3200 7.5059 7.5059 7.6452 7.6452 7.7421 7.7421 7.9835 7.9835 8.6718 8.6718 9.0675 9.0675 12.2978 12.2978 13.7884 13.7884 14.5582 14.5582 16.1926 16.1926 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 ( 1704 PWs) bands (ev): -4.2784 -4.2784 3.0987 3.0987 4.2548 4.2548 5.0363 5.0363 6.8789 6.8789 7.0059 7.0059 7.0644 7.0644 7.3359 7.3359 7.5317 7.5317 7.5449 7.5449 7.6423 7.6423 7.7549 7.7549 8.6800 8.6800 8.9848 8.9848 12.2486 12.2486 13.7391 13.7391 15.9613 15.9613 16.1050 16.1050 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 ( 1689 PWs) bands (ev): -4.5694 -4.5694 3.2687 3.2687 4.8063 4.8063 5.0017 5.0017 6.8215 6.8215 6.8925 6.8925 7.3069 7.3069 7.4196 7.4196 7.4862 7.4862 7.7234 7.7234 7.8448 7.8448 8.0267 8.0267 9.1655 9.1655 9.3598 9.3598 11.4035 11.4035 14.0700 14.0700 14.6905 14.6905 15.0682 15.0682 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 ( 1699 PWs) bands (ev): -4.6676 -4.6676 3.4998 3.4998 4.7600 4.7600 4.9700 4.9700 6.7563 6.7563 6.8747 6.8747 7.3773 7.3773 7.4983 7.4983 7.5890 7.5890 7.7406 7.7406 7.8061 7.8061 8.2423 8.2423 9.0227 9.0227 9.7811 9.7811 11.3427 11.3427 13.9502 13.9502 14.5638 14.5638 14.9557 14.9557 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 ( 1696 PWs) bands (ev): -4.6334 -4.6334 3.5068 3.5068 4.7403 4.7403 4.9762 4.9762 6.7319 6.7319 6.8394 6.8394 7.3205 7.3205 7.4205 7.4205 7.5497 7.5497 7.8074 7.8074 7.9372 7.9372 8.3930 8.3930 8.7712 8.7712 9.2987 9.2987 12.1530 12.1530 12.9635 12.9635 14.4110 14.4110 15.7666 15.7666 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 ( 1700 PWs) bands (ev): -4.4819 -4.4819 3.2197 3.2197 4.8229 4.8229 5.0313 5.0313 6.7620 6.7620 6.8065 6.8065 7.0691 7.0691 7.4226 7.4226 7.4582 7.4582 7.8424 7.8424 8.0300 8.0300 8.2374 8.2374 8.6601 8.6601 8.7873 8.7873 11.9215 11.9215 12.6884 12.6884 15.1630 15.1630 16.3203 16.3203 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 ( 1693 PWs) bands (ev): -4.2925 -4.2925 3.0531 3.0531 4.5946 4.5946 5.0286 5.0286 6.7722 6.7722 6.8449 6.8449 6.9163 6.9163 7.3779 7.3779 7.4648 7.4648 7.7726 7.7726 7.8465 7.8465 8.0408 8.0408 8.4407 8.4407 8.5865 8.5865 12.5671 12.5671 12.6131 12.6131 15.0841 15.0841 17.7849 17.7849 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 ( 1700 PWs) bands (ev): -4.1812 -4.1812 3.2136 3.2136 4.0328 4.0328 5.0229 5.0229 6.7654 6.7654 6.8921 6.8921 6.9534 6.9534 7.4016 7.4016 7.5072 7.5072 7.5970 7.5970 7.6982 7.6982 7.7983 7.7983 8.4496 8.4496 8.5649 8.5649 12.6194 12.6194 14.2567 14.2567 14.7856 14.7856 16.6814 16.6814 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 ( 1702 PWs) bands (ev): -4.2235 -4.2235 3.4497 3.4497 3.7817 3.7817 5.0230 5.0230 6.7980 6.7980 6.9433 6.9433 7.0265 7.0265 7.3782 7.3782 7.4904 7.4904 7.5789 7.5789 7.6940 7.6940 7.8188 7.8188 8.4673 8.4673 8.7358 8.7358 12.7977 12.7977 14.4715 14.4715 14.6003 14.6003 16.5843 16.5843 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 ( 1701 PWs) bands (ev): -4.3880 -4.3880 3.2127 3.2127 4.4257 4.4257 5.0169 5.0169 6.8288 6.8288 6.9625 6.9625 7.1211 7.1211 7.3200 7.3200 7.5059 7.5059 7.6452 7.6452 7.7421 7.7421 7.9835 7.9835 8.6718 8.6718 9.0675 9.0675 12.2978 12.2978 13.7884 13.7884 14.5582 14.5582 16.1926 16.1926 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 ( 1709 PWs) bands (ev): -4.3743 -4.3743 2.8979 2.8979 4.7256 4.7256 5.0387 5.0387 6.9735 6.9735 7.0526 7.0526 7.1470 7.1470 7.3686 7.3686 7.4334 7.4334 7.5514 7.5514 7.6096 7.6096 7.7103 7.7103 9.0602 9.0602 9.3861 9.3861 11.3173 11.3173 14.0539 14.0539 15.0201 15.0201 16.2830 16.2830 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 ( 1708 PWs) bands (ev): -4.4193 -4.4193 2.9989 2.9989 4.7031 4.7031 5.0240 5.0240 6.9149 6.9149 7.0727 7.0727 7.1957 7.1957 7.3270 7.3270 7.5050 7.5050 7.5360 7.5360 7.6151 7.6151 7.8272 7.8272 9.0109 9.0109 9.5265 9.5265 11.3116 11.3116 14.0615 14.0615 15.0284 15.0284 16.0008 16.0008 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 ( 1701 PWs) bands (ev): -4.3880 -4.3880 3.2127 3.2127 4.4257 4.4257 5.0169 5.0169 6.8288 6.8288 6.9625 6.9625 7.1211 7.1211 7.3200 7.3200 7.5059 7.5059 7.6452 7.6452 7.7421 7.7421 7.9835 7.9835 8.6718 8.6718 9.0675 9.0675 12.2978 12.2978 13.7884 13.7884 14.5582 14.5582 16.1926 16.1926 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 ( 1693 PWs) bands (ev): -4.2925 -4.2925 3.0531 3.0531 4.5946 4.5946 5.0286 5.0286 6.7722 6.7722 6.8449 6.8449 6.9163 6.9163 7.3779 7.3779 7.4648 7.4648 7.7726 7.7726 7.8465 7.8465 8.0408 8.0408 8.4407 8.4407 8.5865 8.5865 12.5671 12.5671 12.6131 12.6131 15.0841 15.0841 17.7849 17.7849 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 ( 1699 PWs) bands (ev): -4.1869 -4.1869 2.8246 2.8246 4.7477 4.7477 5.0957 5.0957 6.7084 6.7084 6.7493 6.7493 6.8318 6.8318 7.4147 7.4147 7.4676 7.4676 7.8032 7.8032 7.8373 7.8373 7.9261 7.9261 8.3656 8.3656 8.4565 8.4565 11.7094 11.7094 12.4429 12.4429 16.7349 16.7349 18.1282 18.1282 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 ( 1694 PWs) bands (ev): -4.1402 -4.1402 2.8936 2.8936 4.5167 4.5167 5.0391 5.0391 6.7046 6.7046 6.7646 6.7646 6.8670 6.8670 7.4155 7.4155 7.5238 7.5238 7.6530 7.6530 7.7454 7.7454 7.8721 7.8721 8.3480 8.3480 8.4323 8.4323 12.4366 12.4366 12.4644 12.4644 16.6630 16.6630 17.1696 17.1696 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 ( 1700 PWs) bands (ev): -4.1812 -4.1812 3.2136 3.2136 4.0328 4.0328 5.0229 5.0229 6.7654 6.7654 6.8921 6.8921 6.9534 6.9534 7.4016 7.4016 7.5072 7.5072 7.5970 7.5970 7.6982 7.6982 7.7983 7.7983 8.4496 8.4496 8.5649 8.5649 12.6194 12.6194 14.2567 14.2567 14.7856 14.7856 16.6814 16.6814 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 ( 1704 PWs) bands (ev): -4.2784 -4.2784 3.0987 3.0987 4.2548 4.2548 5.0363 5.0363 6.8789 6.8789 7.0059 7.0059 7.0644 7.0644 7.3359 7.3359 7.5317 7.5317 7.5449 7.5449 7.6423 7.6423 7.7549 7.7549 8.6800 8.6800 8.9848 8.9848 12.2486 12.2486 13.7391 13.7391 15.9613 15.9613 16.1050 16.1050 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 ( 1703 PWs) bands (ev): -4.2854 -4.2854 3.0779 3.0779 4.3924 4.3924 5.0585 5.0585 6.8291 6.8291 6.9093 6.9093 6.9822 6.9822 7.3964 7.3964 7.4522 7.4522 7.6936 7.6936 7.7653 7.7653 7.8201 7.8201 8.5883 8.5883 8.8510 8.8510 11.8564 11.8564 14.3232 14.3232 14.7726 14.7726 16.3827 16.3827 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 ( 1701 PWs) bands (ev): -4.3880 -4.3880 3.2127 3.2127 4.4257 4.4257 5.0169 5.0169 6.8288 6.8288 6.9625 6.9625 7.1211 7.1211 7.3200 7.3200 7.5059 7.5059 7.6452 7.6452 7.7421 7.7421 7.9835 7.9835 8.6718 8.6718 9.0675 9.0675 12.2978 12.2978 13.7884 13.7884 14.5582 14.5582 16.1926 16.1926 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 ( 1696 PWs) bands (ev): -4.4300 -4.4300 3.3898 3.3898 4.2501 4.2501 5.0143 5.0143 6.8055 6.8055 7.0391 7.0391 7.1767 7.1767 7.3020 7.3020 7.5327 7.5327 7.6018 7.6018 7.7060 7.7060 8.0867 8.0867 8.5946 8.5946 9.3982 9.3982 12.0119 12.0119 14.2748 14.2748 14.6327 14.6327 16.3830 16.3830 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 ( 1700 PWs) bands (ev): -4.1812 -4.1812 3.2136 3.2136 4.0328 4.0328 5.0229 5.0229 6.7654 6.7654 6.8921 6.8921 6.9534 6.9534 7.4016 7.4016 7.5072 7.5072 7.5970 7.5970 7.6982 7.6982 7.7983 7.7983 8.4496 8.4496 8.5649 8.5649 12.6194 12.6194 14.2567 14.2567 14.7856 14.7856 16.6814 16.6814 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 ( 1708 PWs) bands (ev): -4.1375 -4.1375 3.5240 3.5240 3.6431 3.6431 4.9715 4.9715 6.7400 6.7400 6.8726 6.8726 6.9541 6.9541 7.4251 7.4251 7.4448 7.4448 7.6188 7.6188 7.6362 7.6362 7.7753 7.7753 8.3922 8.3922 8.4547 8.4547 14.2569 14.2569 14.4394 14.4394 14.4954 14.4954 14.6157 14.6157 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 ( 1708 PWs) bands (ev): -4.2629 -4.2629 3.2556 3.2556 4.0106 4.0106 5.0529 5.0529 6.8414 6.8414 6.9952 6.9952 7.0717 7.0717 7.3608 7.3608 7.4865 7.4865 7.5749 7.5749 7.6475 7.6475 7.8026 7.8026 8.5586 8.5586 9.0525 9.0525 11.9201 11.9201 14.4988 14.4988 15.8273 15.8273 16.3458 16.3458 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 ( 1704 PWs) bands (ev): -4.2784 -4.2784 3.0987 3.0987 4.2548 4.2548 5.0363 5.0363 6.8789 6.8789 7.0059 7.0059 7.0644 7.0644 7.3359 7.3359 7.5317 7.5317 7.5449 7.5449 7.6423 7.6423 7.7549 7.7549 8.6800 8.6800 8.9848 8.9848 12.2486 12.2486 13.7391 13.7391 15.9613 15.9613 16.1050 16.1050 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 ( 1702 PWs) bands (ev): -4.2235 -4.2235 3.4497 3.4497 3.7817 3.7817 5.0230 5.0230 6.7980 6.7980 6.9433 6.9433 7.0265 7.0265 7.3782 7.3782 7.4904 7.4904 7.5789 7.5789 7.6940 7.6940 7.8188 7.8188 8.4673 8.4673 8.7358 8.7358 12.7977 12.7977 14.4715 14.4715 14.6003 14.6003 16.5843 16.5843 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 ( 1700 PWs) bands (ev): -4.1812 -4.1812 3.2136 3.2136 4.0328 4.0328 5.0229 5.0229 6.7654 6.7654 6.8921 6.8921 6.9534 6.9534 7.4016 7.4016 7.5072 7.5072 7.5970 7.5970 7.6982 7.6982 7.7983 7.7983 8.4496 8.4496 8.5649 8.5649 12.6194 12.6194 14.2567 14.2567 14.7856 14.7856 16.6814 16.6814 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 ( 1710 PWs) bands (ev): -4.1628 -4.1628 3.1248 3.1248 4.0748 4.0748 5.0815 5.0815 6.7400 6.7400 6.8797 6.8797 6.9357 6.9357 7.4441 7.4441 7.5214 7.5214 7.6100 7.6100 7.6533 7.6533 7.8062 7.8062 8.4309 8.4309 8.6423 8.6423 11.7872 11.7872 14.1505 14.1505 16.1972 16.1972 17.2964 17.2964 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 10.3623 ev ! total energy = -266.28480584 Ry Harris-Foulkes estimate = -266.28480584 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.76826774 Ry hartree contribution = 80.07534310 Ry xc contribution = -95.89956080 Ry ewald contribution = -160.69230774 Ry smearing contrib. (-TS) = -0.00001266 Ry convergence has been achieved in 7 iterations Writing output data file Cu2Se.save init_run : 0.94s CPU 1.08s WALL ( 1 calls) electrons : 20.66s CPU 21.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.85s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.24s CPU 18.33s WALL ( 8 calls) sum_band : 3.18s CPU 3.23s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.21s CPU 0.20s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1105 calls) cegterg : 16.60s CPU 17.02s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.08s WALL ( 520 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 9.98s CPU 10.37s WALL ( 1837 calls) s_psi : 0.48s CPU 0.51s WALL ( 1837 calls) g_psi : 0.03s CPU 0.02s WALL ( 1252 calls) cdiaghg : 5.57s CPU 5.64s WALL ( 1707 calls) cegterg:over : 0.40s CPU 0.42s WALL ( 1252 calls) cegterg:upda : 0.25s CPU 0.27s WALL ( 1252 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 520 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 1707 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 1707 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 3414 calls) Called by h_psi: h_psi:vloc : 8.74s CPU 9.07s WALL ( 1837 calls) h_psi:vnl : 1.22s CPU 1.28s WALL ( 1837 calls) add_vuspsi : 0.66s CPU 0.67s WALL ( 1837 calls) General routines calbec : 0.77s CPU 0.80s WALL ( 2357 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 9.69s CPU 10.11s WALL ( 240400 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.78s CPU 5.14s WALL ( 240706 calls) PWSCF : 24.11s CPU 27.53s WALL This run was terminated on: 17:39:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=