Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:11 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 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 34 28 8 790 587 95 Max 35 29 9 792 597 99 Sum 1237 1027 301 28475 21331 3479 bravais-lattice index = 14 lattice parameter (alat) = 7.4161 a.u. unit-cell volume = 288.4134 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 7.416121 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 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: 28475 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21331 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 158, 32) NL pseudopotentials 0.05 Mb ( 79, 42) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 158, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.98742, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 13.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 5.0 secs total energy = -226.69570305 Ry Harris-Foulkes estimate = -227.39909039 Ry estimated scf accuracy < 0.90314491 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.3 secs total energy = -226.67136494 Ry Harris-Foulkes estimate = -227.75738747 Ry estimated scf accuracy < 2.89557545 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -227.17283219 Ry Harris-Foulkes estimate = -227.18168771 Ry estimated scf accuracy < 0.02215074 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14.5 secs total energy = -227.17598955 Ry Harris-Foulkes estimate = -227.17961944 Ry estimated scf accuracy < 0.01109856 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.2 total cpu time spent up to now is 17.1 secs total energy = -227.17741230 Ry Harris-Foulkes estimate = -227.17741740 Ry estimated scf accuracy < 0.00006754 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 4.0 total cpu time spent up to now is 20.6 secs total energy = -227.17747315 Ry Harris-Foulkes estimate = -227.17747748 Ry estimated scf accuracy < 0.00001768 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 1.4 total cpu time spent up to now is 22.9 secs total energy = -227.17747337 Ry Harris-Foulkes estimate = -227.17747399 Ry estimated scf accuracy < 0.00000198 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.9 secs total energy = -227.17747404 Ry Harris-Foulkes estimate = -227.17747408 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 1.5 total cpu time spent up to now is 28.2 secs total energy = -227.17747405 Ry Harris-Foulkes estimate = -227.17747406 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 31.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -46.8366 -46.8366 -46.7536 -46.7536 -18.9550 -18.9550 -18.7789 -18.7789 -18.7789 -18.7789 -18.7535 -18.7535 -18.5738 -18.5738 -18.5738 -18.5738 -11.4952 -11.4952 3.1220 3.1220 3.1526 3.1526 3.1526 3.1526 5.1219 5.1219 16.0039 16.0039 16.0374 16.0374 16.0374 16.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2698 PWs) bands (ev): -46.8333 -46.8333 -46.7566 -46.7566 -18.9496 -18.9496 -18.7748 -18.7748 -18.7722 -18.7722 -18.7642 -18.7642 -18.5875 -18.5875 -18.5823 -18.5823 -11.4635 -11.4635 2.7663 2.7663 3.1267 3.1267 3.1469 3.1469 5.6984 5.6984 14.7851 14.7851 15.5775 15.5775 15.5914 15.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2665 PWs) bands (ev): -46.8238 -46.8238 -46.7652 -46.7652 -18.9330 -18.9330 -18.7948 -18.7948 -18.7601 -18.7601 -18.7518 -18.7518 -18.6222 -18.6222 -18.6063 -18.6063 -11.3877 -11.3877 2.2150 2.2150 3.1123 3.1123 3.1331 3.1331 6.8265 6.8265 12.8819 12.8819 14.7112 14.7112 14.7218 14.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -46.8100 -46.8100 -46.7783 -46.7783 -18.9078 -18.9078 -18.8346 -18.8346 -18.7377 -18.7377 -18.7206 -18.7206 -18.6644 -18.6644 -18.6416 -18.6416 -11.3131 -11.3131 1.8512 1.8512 3.0979 3.0979 3.1191 3.1191 8.1009 8.1009 11.0852 11.0852 14.1376 14.1376 14.1481 14.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -46.7939 -46.7939 -46.7939 -46.7939 -18.8798 -18.8798 -18.8684 -18.8684 -18.7133 -18.7133 -18.6963 -18.6963 -18.6842 -18.6842 -18.6791 -18.6791 -11.2826 -11.2826 1.7294 1.7294 3.0921 3.0921 3.1135 3.1135 9.3443 9.3443 9.6565 9.6565 13.9427 13.9427 13.9533 13.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2698 PWs) bands (ev): -46.8333 -46.8333 -46.7566 -46.7566 -18.9496 -18.9496 -18.7748 -18.7748 -18.7722 -18.7722 -18.7642 -18.7642 -18.5875 -18.5875 -18.5823 -18.5823 -11.4635 -11.4635 2.7663 2.7663 3.1267 3.1267 3.1469 3.1469 5.6984 5.6984 14.7851 14.7851 15.5775 15.5775 15.5914 15.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2693 PWs) bands (ev): -46.8323 -46.8323 -46.7575 -46.7575 -18.9503 -18.9503 -18.7869 -18.7869 -18.7718 -18.7718 -18.7543 -18.7543 -18.6030 -18.6030 -18.5693 -18.5693 -11.4531 -11.4531 2.7259 2.7259 3.0959 3.0959 3.1150 3.1150 5.8578 5.8578 14.7831 14.7831 15.3953 15.3953 15.4084 15.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8253 -46.8253 -46.7637 -46.7637 -18.9432 -18.9432 -18.8051 -18.8051 -18.7872 -18.7872 -18.7235 -18.7235 -18.6307 -18.6307 -18.5756 -18.5756 -11.3926 -11.3926 2.3284 2.3284 3.0662 3.0662 3.0863 3.0863 6.7163 6.7163 13.2945 13.2945 14.3983 14.3983 14.9283 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2685 PWs) bands (ev): -46.8137 -46.8137 -46.7746 -46.7746 -18.9275 -18.9275 -18.8488 -18.8488 -18.7752 -18.7752 -18.6866 -18.6866 -18.6653 -18.6653 -18.5998 -18.5998 -11.3185 -11.3185 1.9862 1.9862 3.0243 3.0243 3.0625 3.0625 7.8326 7.8326 11.6656 11.6656 13.7378 13.7378 14.3997 14.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.7992 -46.7992 -46.7886 -46.7886 -18.9056 -18.9056 -18.8842 -18.8842 -18.7503 -18.7503 -18.7022 -18.7022 -18.6487 -18.6487 -18.6345 -18.6345 -11.2739 -11.2739 1.8309 1.8309 2.9653 2.9653 3.0720 3.0720 8.9936 8.9936 10.2409 10.2409 13.4715 13.4715 14.0770 14.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8037 -46.8037 -46.7842 -46.7842 -18.9173 -18.9173 -18.8643 -18.8643 -18.7391 -18.7391 -18.7103 -18.7103 -18.6750 -18.6750 -18.6144 -18.6144 -11.2839 -11.2839 1.8668 1.8668 2.9381 2.9381 3.1024 3.1024 8.6679 8.6679 10.6318 10.6318 13.5084 13.5084 14.0702 14.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8176 -46.8176 -46.7710 -46.7710 -18.9332 -18.9332 -18.8232 -18.8232 -18.7641 -18.7641 -18.7143 -18.7143 -18.6658 -18.6658 -18.5901 -18.5901 -11.3429 -11.3429 2.0844 2.0844 2.9691 2.9691 3.1348 3.1348 7.4794 7.4794 12.2168 12.2168 13.8035 13.8035 14.4202 14.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.8280 -46.8280 -46.7613 -46.7613 -18.9434 -18.9434 -18.7855 -18.7855 -18.7760 -18.7760 -18.7482 -18.7482 -18.6203 -18.6203 -18.5796 -18.5796 -11.4173 -11.4173 2.4456 2.4456 3.0515 3.0515 3.1499 3.1499 6.3929 6.3929 13.9118 13.9118 14.4052 14.4052 15.1013 15.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2665 PWs) bands (ev): -46.8238 -46.8238 -46.7652 -46.7652 -18.9330 -18.9330 -18.7948 -18.7948 -18.7601 -18.7601 -18.7518 -18.7518 -18.6222 -18.6222 -18.6063 -18.6063 -11.3877 -11.3877 2.2150 2.2150 3.1123 3.1123 3.1331 3.1331 6.8265 6.8265 12.8819 12.8819 14.7112 14.7112 14.7218 14.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8253 -46.8253 -46.7637 -46.7637 -18.9432 -18.9432 -18.8051 -18.8051 -18.7872 -18.7872 -18.7235 -18.7235 -18.6307 -18.6307 -18.5756 -18.5756 -11.3926 -11.3926 2.3284 2.3284 3.0662 3.0662 3.0863 3.0863 6.7163 6.7163 13.2945 13.2945 14.3983 14.3983 14.9283 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2682 PWs) bands (ev): -46.8220 -46.8220 -46.7667 -46.7667 -18.9511 -18.9511 -18.8505 -18.8505 -18.8053 -18.8053 -18.6804 -18.6804 -18.6378 -18.6378 -18.5586 -18.5586 -11.3543 -11.3543 2.2304 2.2304 3.0090 3.0090 3.0264 3.0264 7.1138 7.1138 12.7135 12.7135 14.6180 14.6180 14.9043 14.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8142 -46.8142 -46.7738 -46.7738 -18.9496 -18.9496 -18.9019 -18.9019 -18.8076 -18.8076 -18.6516 -18.6516 -18.6374 -18.6374 -18.5635 -18.5635 -11.2962 -11.2962 2.0661 2.0661 2.9276 2.9276 2.9880 2.9880 7.7855 7.7855 11.9795 11.9795 13.5663 13.5663 14.6486 14.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -46.8035 -46.8035 -46.7840 -46.7840 -18.9467 -18.9467 -18.9263 -18.9263 -18.7935 -18.7935 -18.6770 -18.6770 -18.6027 -18.6027 -18.5870 -18.5870 -11.2526 -11.2526 2.0280 2.0280 2.7419 2.7419 2.9976 2.9976 8.5267 8.5267 11.2452 11.2452 12.8817 12.8817 14.3548 14.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.7960 -46.7960 -46.7916 -46.7916 -18.9539 -18.9539 -18.9035 -18.9035 -18.7631 -18.7631 -18.7103 -18.7103 -18.6242 -18.6242 -18.5814 -18.5814 -11.2482 -11.2482 2.0836 2.0836 2.5927 2.5927 3.0439 3.0439 8.9392 8.9392 10.8221 10.8221 12.6698 12.6698 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2676 PWs) bands (ev): -46.8078 -46.8078 -46.7801 -46.7801 -18.9453 -18.9453 -18.8659 -18.8659 -18.7447 -18.7447 -18.7173 -18.7173 -18.6685 -18.6685 -18.5775 -18.5775 -11.2853 -11.2853 2.0676 2.0676 2.7110 2.7110 3.1010 3.1010 8.3740 8.3740 11.4190 11.4190 12.8955 12.8955 14.2091 14.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8176 -46.8176 -46.7710 -46.7710 -18.9332 -18.9332 -18.8232 -18.8232 -18.7641 -18.7641 -18.7143 -18.7143 -18.6658 -18.6658 -18.5901 -18.5901 -11.3429 -11.3429 2.0844 2.0844 2.9691 2.9691 3.1348 3.1348 7.4794 7.4794 12.2168 12.2168 13.8035 13.8035 14.4202 14.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -46.8100 -46.8100 -46.7783 -46.7783 -18.9078 -18.9078 -18.8346 -18.8346 -18.7377 -18.7377 -18.7206 -18.7206 -18.6644 -18.6644 -18.6416 -18.6416 -11.3131 -11.3131 1.8512 1.8512 3.0979 3.0979 3.1191 3.1191 8.1009 8.1009 11.0852 11.0852 14.1376 14.1376 14.1481 14.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2685 PWs) bands (ev): -46.8137 -46.8137 -46.7746 -46.7746 -18.9275 -18.9275 -18.8488 -18.8488 -18.7752 -18.7752 -18.6866 -18.6866 -18.6653 -18.6653 -18.5998 -18.5998 -11.3185 -11.3185 1.9862 1.9862 3.0243 3.0243 3.0625 3.0625 7.8326 7.8326 11.6656 11.6656 13.7378 13.7378 14.3997 14.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8142 -46.8142 -46.7738 -46.7738 -18.9496 -18.9496 -18.9019 -18.9019 -18.8076 -18.8076 -18.6516 -18.6516 -18.6374 -18.6374 -18.5635 -18.5635 -11.2962 -11.2962 2.0661 2.0661 2.9276 2.9276 2.9880 2.9880 7.7855 7.7855 11.9795 11.9795 13.5663 13.5663 14.6486 14.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -46.8116 -46.8116 -46.7759 -46.7759 -18.9607 -18.9607 -18.9548 -18.9548 -18.8237 -18.8237 -18.6440 -18.6440 -18.5962 -18.5962 -18.5479 -18.5479 -11.2594 -11.2594 2.0060 2.0060 2.9251 2.9251 2.9406 2.9406 7.8401 7.8401 11.9431 11.9431 13.8330 13.8330 14.7013 14.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -46.8063 -46.8063 -46.7809 -46.7809 -18.9847 -18.9847 -18.9562 -18.9562 -18.8217 -18.8217 -18.6527 -18.6527 -18.5711 -18.5711 -18.5549 -18.5549 -11.2306 -11.2306 2.0247 2.0247 2.7932 2.7932 2.9272 2.9272 8.0773 8.0773 12.0005 12.0005 13.0468 13.0468 14.5818 14.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2654 PWs) bands (ev): -46.7993 -46.7993 -46.7879 -46.7879 -18.9828 -18.9828 -18.9362 -18.9362 -18.8010 -18.8010 -18.6769 -18.6769 -18.5818 -18.5818 -18.5657 -18.5657 -11.2262 -11.2262 2.2093 2.2093 2.4812 2.4812 2.9718 2.9718 8.5299 8.5299 11.8371 11.8371 12.2361 12.2361 14.3827 14.3827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 2673 PWs) bands (ev): -46.7960 -46.7960 -46.7916 -46.7916 -18.9539 -18.9539 -18.9035 -18.9035 -18.7631 -18.7631 -18.7103 -18.7103 -18.6242 -18.6242 -18.5814 -18.5814 -11.2482 -11.2482 2.0836 2.0836 2.5927 2.5927 3.0439 3.0439 8.9392 8.9392 10.8221 10.8221 12.6698 12.6698 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8037 -46.8037 -46.7842 -46.7842 -18.9173 -18.9173 -18.8643 -18.8643 -18.7391 -18.7391 -18.7103 -18.7103 -18.6750 -18.6750 -18.6144 -18.6144 -11.2839 -11.2839 1.8668 1.8668 2.9381 2.9381 3.1024 3.1024 8.6679 8.6679 10.6318 10.6318 13.5084 13.5084 14.0702 14.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -46.7939 -46.7939 -46.7939 -46.7939 -18.8798 -18.8798 -18.8684 -18.8684 -18.7133 -18.7133 -18.6963 -18.6963 -18.6842 -18.6842 -18.6791 -18.6791 -11.2826 -11.2826 1.7294 1.7294 3.0921 3.0921 3.1135 3.1135 9.3443 9.3443 9.6565 9.6565 13.9427 13.9427 13.9533 13.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.7992 -46.7992 -46.7886 -46.7886 -18.9056 -18.9056 -18.8842 -18.8842 -18.7503 -18.7503 -18.7022 -18.7022 -18.6487 -18.6487 -18.6345 -18.6345 -11.2739 -11.2739 1.8309 1.8309 2.9653 2.9653 3.0720 3.0720 8.9936 8.9936 10.2409 10.2409 13.4715 13.4715 14.0770 14.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -46.8035 -46.8035 -46.7840 -46.7840 -18.9467 -18.9467 -18.9263 -18.9263 -18.7935 -18.7935 -18.6770 -18.6770 -18.6027 -18.6027 -18.5870 -18.5870 -11.2526 -11.2526 2.0280 2.0280 2.7419 2.7419 2.9976 2.9976 8.5267 8.5267 11.2452 11.2452 12.8817 12.8817 14.3548 14.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -46.8063 -46.8063 -46.7809 -46.7809 -18.9847 -18.9847 -18.9562 -18.9562 -18.8217 -18.8217 -18.6527 -18.6527 -18.5711 -18.5711 -18.5549 -18.5549 -11.2306 -11.2306 2.0247 2.0247 2.7932 2.7932 2.9272 2.9272 8.0773 8.0773 12.0005 12.0005 13.0468 13.0468 14.5818 14.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2698 PWs) bands (ev): -46.8073 -46.8073 -46.7798 -46.7798 -19.0003 -19.0003 -18.9663 -18.9663 -18.8317 -18.8317 -18.6435 -18.6435 -18.5601 -18.5601 -18.5437 -18.5437 -11.2213 -11.2213 1.9622 1.9622 2.8910 2.8910 2.9057 2.9057 7.8818 7.8818 12.1035 12.1035 13.5387 13.5387 14.6592 14.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8253 -46.8253 -46.7637 -46.7637 -18.9432 -18.9432 -18.8051 -18.8051 -18.7872 -18.7872 -18.7235 -18.7235 -18.6307 -18.6307 -18.5756 -18.5756 -11.3926 -11.3926 2.3284 2.3284 3.0662 3.0662 3.0863 3.0863 6.7163 6.7163 13.2945 13.2945 14.3983 14.3983 14.9283 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.8280 -46.8280 -46.7613 -46.7613 -18.9434 -18.9434 -18.7855 -18.7855 -18.7760 -18.7760 -18.7482 -18.7482 -18.6203 -18.6203 -18.5796 -18.5796 -11.4173 -11.4173 2.4456 2.4456 3.0515 3.0515 3.1499 3.1499 6.3929 6.3929 13.9118 13.9118 14.4052 14.4052 15.1013 15.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.8178 -46.8178 -46.7706 -46.7706 -18.9429 -18.9429 -18.8494 -18.8494 -18.7877 -18.7877 -18.6827 -18.6827 -18.6585 -18.6585 -18.5731 -18.5731 -11.3336 -11.3336 2.1340 2.1340 2.9262 2.9262 3.0783 3.0783 7.4987 7.4987 12.3656 12.3656 13.6120 13.6120 14.4821 14.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2670 PWs) bands (ev): -46.8067 -46.8067 -46.7811 -46.7811 -18.9411 -18.9411 -18.8921 -18.8921 -18.7693 -18.7693 -18.6964 -18.6964 -18.6414 -18.6414 -18.5828 -18.5828 -11.2756 -11.2756 2.0200 2.0200 2.7906 2.7906 3.0405 3.0405 8.4224 8.4224 11.2785 11.2785 13.0741 13.0741 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2660 PWs) bands (ev): -46.7938 -46.7938 -46.7938 -46.7938 -18.9372 -18.9372 -18.9120 -18.9120 -18.7412 -18.7412 -18.7313 -18.7313 -18.6079 -18.6079 -18.6051 -18.6051 -11.2519 -11.2519 1.9919 1.9919 2.7341 2.7341 3.0174 3.0174 9.0041 9.0041 10.6029 10.6029 12.9395 12.9395 13.9808 13.9808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2685 PWs) bands (ev): -46.8137 -46.8137 -46.7746 -46.7746 -18.9275 -18.9275 -18.8488 -18.8488 -18.7752 -18.7752 -18.6866 -18.6866 -18.6653 -18.6653 -18.5998 -18.5998 -11.3185 -11.3185 1.9862 1.9862 3.0243 3.0243 3.0625 3.0625 7.8326 7.8326 11.6656 11.6656 13.7378 13.7378 14.3997 14.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8176 -46.8176 -46.7710 -46.7710 -18.9332 -18.9332 -18.8232 -18.8232 -18.7641 -18.7641 -18.7143 -18.7143 -18.6658 -18.6658 -18.5901 -18.5901 -11.3429 -11.3429 2.0844 2.0844 2.9691 2.9691 3.1348 3.1348 7.4794 7.4794 12.2168 12.2168 13.8035 13.8035 14.4202 14.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.8178 -46.8178 -46.7706 -46.7706 -18.9429 -18.9429 -18.8494 -18.8494 -18.7877 -18.7877 -18.6827 -18.6827 -18.6585 -18.6585 -18.5731 -18.5731 -11.3336 -11.3336 2.1340 2.1340 2.9262 2.9262 3.0783 3.0783 7.4987 7.4987 12.3656 12.3656 13.6120 13.6120 14.4821 14.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2675 PWs) bands (ev): -46.8142 -46.8142 -46.7738 -46.7738 -18.9496 -18.9496 -18.9019 -18.9019 -18.8076 -18.8076 -18.6516 -18.6516 -18.6374 -18.6374 -18.5635 -18.5635 -11.2962 -11.2962 2.0661 2.0661 2.9276 2.9276 2.9880 2.9880 7.7855 7.7855 11.9795 11.9795 13.5663 13.5663 14.6486 14.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2679 PWs) bands (ev): -46.8076 -46.8076 -46.7800 -46.7800 -18.9590 -18.9590 -18.9398 -18.9398 -18.8049 -18.8049 -18.6663 -18.6663 -18.5994 -18.5994 -18.5628 -18.5628 -11.2533 -11.2533 2.0587 2.0587 2.8031 2.8031 2.9294 2.9294 8.1978 8.1978 11.7770 11.7770 13.0963 13.0963 14.0025 14.0025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2669 PWs) bands (ev): -46.7989 -46.7989 -46.7884 -46.7884 -18.9733 -18.9733 -18.9408 -18.9408 -18.7802 -18.7802 -18.6985 -18.6985 -18.5760 -18.5760 -18.5747 -18.5747 -11.2301 -11.2301 2.1904 2.1904 2.5667 2.5667 2.9031 2.9031 8.6077 8.6077 11.6591 11.6591 12.5353 12.5353 13.6474 13.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.7977 -46.7977 -46.7897 -46.7897 -18.9650 -18.9650 -18.9243 -18.9243 -18.7430 -18.7430 -18.7352 -18.7352 -18.6021 -18.6021 -18.5704 -18.5704 -11.2393 -11.2393 2.2136 2.2136 2.5007 2.5007 2.9635 2.9635 8.7805 8.7805 11.3181 11.3181 12.5089 12.5089 13.7843 13.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2670 PWs) bands (ev): -46.8067 -46.8067 -46.7811 -46.7811 -18.9411 -18.9411 -18.8921 -18.8921 -18.7693 -18.7693 -18.6964 -18.6964 -18.6414 -18.6414 -18.5828 -18.5828 -11.2756 -11.2756 2.0200 2.0200 2.7906 2.7906 3.0405 3.0405 8.4224 8.4224 11.2785 11.2785 13.0741 13.0741 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.7992 -46.7992 -46.7886 -46.7886 -18.9056 -18.9056 -18.8842 -18.8842 -18.7503 -18.7503 -18.7022 -18.7022 -18.6487 -18.6487 -18.6345 -18.6345 -11.2739 -11.2739 1.8309 1.8309 2.9653 2.9653 3.0720 3.0720 8.9936 8.9936 10.2409 10.2409 13.4715 13.4715 14.0770 14.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.8037 -46.8037 -46.7842 -46.7842 -18.9173 -18.9173 -18.8643 -18.8643 -18.7391 -18.7391 -18.7103 -18.7103 -18.6750 -18.6750 -18.6144 -18.6144 -11.2839 -11.2839 1.8668 1.8668 2.9381 2.9381 3.1024 3.1024 8.6679 8.6679 10.6318 10.6318 13.5084 13.5084 14.0702 14.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2670 PWs) bands (ev): -46.8067 -46.8067 -46.7811 -46.7811 -18.9411 -18.9411 -18.8921 -18.8921 -18.7693 -18.7693 -18.6964 -18.6964 -18.6414 -18.6414 -18.5828 -18.5828 -11.2756 -11.2756 2.0200 2.0200 2.7906 2.7906 3.0405 3.0405 8.4224 8.4224 11.2785 11.2785 13.0741 13.0741 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2679 PWs) bands (ev): -46.8076 -46.8076 -46.7800 -46.7800 -18.9590 -18.9590 -18.9398 -18.9398 -18.8049 -18.8049 -18.6663 -18.6663 -18.5994 -18.5994 -18.5628 -18.5628 -11.2533 -11.2533 2.0587 2.0587 2.8031 2.8031 2.9294 2.9294 8.1978 8.1978 11.7770 11.7770 13.0963 13.0963 14.0025 14.0025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -46.8063 -46.8063 -46.7809 -46.7809 -18.9847 -18.9847 -18.9562 -18.9562 -18.8217 -18.8217 -18.6527 -18.6527 -18.5711 -18.5711 -18.5549 -18.5549 -11.2306 -11.2306 2.0247 2.0247 2.7932 2.7932 2.9272 2.9272 8.0773 8.0773 12.0005 12.0005 13.0468 13.0468 14.5818 14.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2670 PWs) bands (ev): -46.8033 -46.8033 -46.7838 -46.7838 -18.9927 -18.9927 -18.9548 -18.9548 -18.8121 -18.8121 -18.6654 -18.6654 -18.5628 -18.5628 -18.5582 -18.5582 -11.2211 -11.2211 2.0919 2.0919 2.7526 2.7526 2.8376 2.8376 8.2235 8.2235 12.1605 12.1605 12.9092 12.9092 13.5448 13.5448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2669 PWs) bands (ev): -46.7989 -46.7989 -46.7884 -46.7884 -18.9733 -18.9733 -18.9408 -18.9408 -18.7802 -18.7802 -18.6985 -18.6985 -18.5760 -18.5760 -18.5747 -18.5747 -11.2301 -11.2301 2.1904 2.1904 2.5667 2.5667 2.9031 2.9031 8.6077 8.6077 11.6591 11.6591 12.5353 12.5353 13.6474 13.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2660 PWs) bands (ev): -46.7938 -46.7938 -46.7938 -46.7938 -18.9372 -18.9372 -18.9120 -18.9120 -18.7412 -18.7412 -18.7313 -18.7313 -18.6079 -18.6079 -18.6051 -18.6051 -11.2519 -11.2519 1.9919 1.9919 2.7341 2.7341 3.0174 3.0174 9.0041 9.0041 10.6029 10.6029 12.9395 12.9395 13.9808 13.9808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -46.8035 -46.8035 -46.7840 -46.7840 -18.9467 -18.9467 -18.9263 -18.9263 -18.7935 -18.7935 -18.6770 -18.6770 -18.6027 -18.6027 -18.5870 -18.5870 -11.2526 -11.2526 2.0280 2.0280 2.7419 2.7419 2.9976 2.9976 8.5267 8.5267 11.2452 11.2452 12.8817 12.8817 14.3548 14.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2670 PWs) bands (ev): -46.8067 -46.8067 -46.7811 -46.7811 -18.9411 -18.9411 -18.8921 -18.8921 -18.7693 -18.7693 -18.6964 -18.6964 -18.6414 -18.6414 -18.5828 -18.5828 -11.2756 -11.2756 2.0200 2.0200 2.7906 2.7906 3.0405 3.0405 8.4224 8.4224 11.2785 11.2785 13.0741 13.0741 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2676 PWs) bands (ev): -46.8078 -46.8078 -46.7801 -46.7801 -18.9453 -18.9453 -18.8659 -18.8659 -18.7447 -18.7447 -18.7173 -18.7173 -18.6685 -18.6685 -18.5775 -18.5775 -11.2853 -11.2853 2.0676 2.0676 2.7110 2.7110 3.1010 3.1010 8.3740 8.3740 11.4190 11.4190 12.8955 12.8955 14.2091 14.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2669 PWs) bands (ev): -46.7989 -46.7989 -46.7884 -46.7884 -18.9733 -18.9733 -18.9408 -18.9408 -18.7802 -18.7802 -18.6985 -18.6985 -18.5760 -18.5760 -18.5747 -18.5747 -11.2301 -11.2301 2.1904 2.1904 2.5667 2.5667 2.9031 2.9031 8.6077 8.6077 11.6591 11.6591 12.5353 12.5353 13.6474 13.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2656 PWs) bands (ev): -46.7935 -46.7935 -46.7935 -46.7935 -18.9828 -18.9828 -18.9496 -18.9496 -18.7431 -18.7431 -18.7382 -18.7382 -18.5668 -18.5668 -18.5666 -18.5666 -11.2209 -11.2209 2.4064 2.4064 2.4230 2.4230 2.7791 2.7791 8.6333 8.6333 12.3816 12.3816 12.3909 12.3909 12.6940 12.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2673 PWs) bands (ev): -46.7960 -46.7960 -46.7916 -46.7916 -18.9539 -18.9539 -18.9035 -18.9035 -18.7631 -18.7631 -18.7103 -18.7103 -18.6242 -18.6242 -18.5814 -18.5814 -11.2482 -11.2482 2.0836 2.0836 2.5927 2.5927 3.0439 3.0439 8.9392 8.9392 10.8221 10.8221 12.6698 12.6698 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2660 PWs) bands (ev): -46.7938 -46.7938 -46.7938 -46.7938 -18.9372 -18.9372 -18.9120 -18.9120 -18.7412 -18.7412 -18.7313 -18.7313 -18.6079 -18.6079 -18.6051 -18.6051 -11.2519 -11.2519 1.9919 1.9919 2.7341 2.7341 3.0174 3.0174 9.0041 9.0041 10.6029 10.6029 12.9395 12.9395 13.9808 13.9808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2668 PWs) bands (ev): -46.7977 -46.7977 -46.7897 -46.7897 -18.9650 -18.9650 -18.9243 -18.9243 -18.7430 -18.7430 -18.7352 -18.7352 -18.6021 -18.6021 -18.5704 -18.5704 -11.2393 -11.2393 2.2136 2.2136 2.5007 2.5007 2.9635 2.9635 8.7805 8.7805 11.3181 11.3181 12.5089 12.5089 13.7843 13.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2669 PWs) bands (ev): -46.7989 -46.7989 -46.7884 -46.7884 -18.9733 -18.9733 -18.9408 -18.9408 -18.7802 -18.7802 -18.6985 -18.6985 -18.5760 -18.5760 -18.5747 -18.5747 -11.2301 -11.2301 2.1904 2.1904 2.5667 2.5667 2.9031 2.9031 8.6077 8.6077 11.6591 11.6591 12.5353 12.5353 13.6474 13.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2654 PWs) bands (ev): -46.7993 -46.7993 -46.7879 -46.7879 -18.9828 -18.9828 -18.9362 -18.9362 -18.8010 -18.8010 -18.6769 -18.6769 -18.5818 -18.5818 -18.5657 -18.5657 -11.2262 -11.2262 2.2093 2.2093 2.4812 2.4812 2.9718 2.9718 8.5299 8.5299 11.8371 11.8371 12.2361 12.2361 14.3827 14.3827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2656 ev ! total energy = -227.17747406 Ry Harris-Foulkes estimate = -227.17747406 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.08463128 Ry hartree contribution = 87.03741414 Ry xc contribution = -37.22559665 Ry ewald contribution = -119.90466027 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na2O.save init_run : 0.88s CPU 0.94s WALL ( 1 calls) electrons : 28.82s CPU 29.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.98s CPU 25.56s WALL ( 10 calls) sum_band : 3.73s CPU 3.84s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.03s CPU 0.03s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1365 calls) cegterg : 24.58s CPU 25.04s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.14s WALL ( 650 calls) addusdens : 0.02s CPU 0.02s WALL ( 10 calls) Called by *egterg: h_psi : 16.74s CPU 17.53s WALL ( 2593 calls) s_psi : 0.22s CPU 0.20s WALL ( 2593 calls) g_psi : 0.03s CPU 0.03s WALL ( 1878 calls) cdiaghg : 6.92s CPU 6.66s WALL ( 2528 calls) cegterg:over : 0.52s CPU 0.48s WALL ( 1878 calls) cegterg:upda : 0.34s CPU 0.34s WALL ( 1878 calls) cegterg:last : 0.15s CPU 0.18s WALL ( 650 calls) cdiaghg:chol : 0.33s CPU 0.35s WALL ( 2528 calls) cdiaghg:inve : 0.04s CPU 0.07s WALL ( 2528 calls) cdiaghg:para : 0.43s CPU 0.45s WALL ( 5056 calls) Called by h_psi: h_psi:vloc : 16.09s CPU 16.92s WALL ( 2593 calls) h_psi:vnl : 0.64s CPU 0.59s WALL ( 2593 calls) add_vuspsi : 0.26s CPU 0.25s WALL ( 2593 calls) General routines calbec : 0.50s CPU 0.45s WALL ( 3243 calls) fft : 0.06s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 18.22s CPU 19.09s WALL ( 250464 calls) interpolate : 0.04s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 6.58s CPU 6.85s WALL ( 250873 calls) PWSCF : 31.81s CPU 33.85s WALL This run was terminated on: 20:54:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=