Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:54 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 29 16 5 619 268 49 Max 30 17 6 624 282 52 Sum 1045 595 199 22419 9841 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8683 a.u. unit-cell volume = 229.1004 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 47.0000 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)= 6.868264 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 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: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 34) NL pseudopotentials 0.04 Mb ( 41, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 620) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 82, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99897, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 19.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 4.6 secs total energy = -199.11599720 Ry Harris-Foulkes estimate = -199.85251796 Ry estimated scf accuracy < 0.96427596 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.1 secs total energy = -199.42003760 Ry Harris-Foulkes estimate = -199.97802337 Ry estimated scf accuracy < 1.15610610 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.4 total cpu time spent up to now is 8.8 secs total energy = -199.55184254 Ry Harris-Foulkes estimate = -199.57551929 Ry estimated scf accuracy < 0.05844795 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.9 total cpu time spent up to now is 12.2 secs total energy = -199.64154372 Ry Harris-Foulkes estimate = -199.65218732 Ry estimated scf accuracy < 0.04198203 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.7 secs total energy = -199.63729405 Ry Harris-Foulkes estimate = -199.64278883 Ry estimated scf accuracy < 0.01641641 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.9 secs total energy = -199.63991397 Ry Harris-Foulkes estimate = -199.64010772 Ry estimated scf accuracy < 0.00056565 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.4 total cpu time spent up to now is 18.2 secs total energy = -199.63996828 Ry Harris-Foulkes estimate = -199.63999454 Ry estimated scf accuracy < 0.00006734 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.1 total cpu time spent up to now is 20.5 secs total energy = -199.63999413 Ry Harris-Foulkes estimate = -199.63999439 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.9 total cpu time spent up to now is 23.5 secs total energy = -199.63999513 Ry Harris-Foulkes estimate = -199.63999523 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-10, avg # of iterations = 1.8 total cpu time spent up to now is 25.2 secs total energy = -199.63999516 Ry Harris-Foulkes estimate = -199.63999517 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.2326 -7.2326 -4.5834 -4.5834 -4.5834 -4.5834 -3.3878 -3.3878 -2.3475 -2.3475 -2.0076 -2.0076 -2.0076 -2.0076 10.3659 10.3659 10.3659 10.3659 10.5684 10.5684 10.8094 10.8094 11.1594 11.1594 11.1813 11.1813 11.1813 11.1813 18.2673 18.2673 20.7673 20.7673 20.7673 20.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1260 PWs) bands (ev): -7.0734 -7.0734 -4.8063 -4.8063 -4.5768 -4.5768 -3.4982 -3.4982 -2.1942 -2.1942 -1.9816 -1.9816 -1.7531 -1.7531 8.9599 8.9599 10.1111 10.1111 10.2071 10.2071 10.3379 10.3379 11.0493 11.0493 11.1425 11.1425 13.0912 13.0912 18.5262 18.5262 20.5781 20.5781 21.1677 21.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -6.6880 -6.6880 -5.1783 -5.1783 -4.5627 -4.5627 -3.5653 -3.5653 -2.1746 -2.1746 -1.9143 -1.9143 -1.1733 -1.1733 7.2357 7.2357 9.4370 9.4370 9.7697 9.7697 9.8430 9.8430 11.0441 11.0441 11.1178 11.1178 14.7554 14.7554 19.1215 19.1215 20.9178 20.9178 22.2238 22.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -6.4185 -6.4185 -5.1896 -5.1896 -4.5511 -4.5511 -3.6296 -3.6296 -2.1810 -2.1810 -1.8399 -1.8399 -0.8833 -0.8833 6.1816 6.1816 8.8041 8.8041 9.2628 9.2628 9.4963 9.4963 10.9451 10.9451 11.1192 11.1192 15.8429 15.8429 19.8135 19.8135 21.7597 21.7597 23.5050 23.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1224 PWs) bands (ev): -6.3956 -6.3956 -5.0018 -5.0018 -4.5470 -4.5470 -3.7012 -3.7012 -2.1828 -2.1828 -1.8070 -1.8070 -0.8606 -0.8606 5.8760 5.8760 8.5325 8.5325 9.0682 9.0682 9.3560 9.3560 10.9048 10.9048 11.1127 11.1127 16.2295 16.2295 20.1451 20.1451 22.2026 22.2026 24.1683 24.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -7.0734 -7.0734 -4.8063 -4.8063 -4.5768 -4.5768 -3.4982 -3.4982 -2.1942 -2.1942 -1.9816 -1.9816 -1.7531 -1.7531 8.9599 8.9599 10.1111 10.1111 10.2071 10.2071 10.3379 10.3379 11.0493 11.0493 11.1425 11.1425 13.0912 13.0912 18.5262 18.5262 20.5781 20.5781 21.1677 21.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -7.0166 -7.0166 -4.9022 -4.9022 -4.5578 -4.5578 -3.5136 -3.5136 -2.1335 -2.1335 -2.0062 -2.0062 -1.6575 -1.6575 8.6986 8.6986 9.5360 9.5360 9.7974 9.7974 10.6567 10.6567 11.3722 11.3722 11.5183 11.5183 13.1279 13.1279 18.4040 18.4040 20.5587 20.5587 21.5182 21.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.6888 -6.6888 -5.2525 -5.2525 -4.5287 -4.5287 -3.5473 -3.5473 -2.1065 -2.1065 -1.9466 -1.9466 -1.1876 -1.1876 7.1908 7.1908 8.9722 8.9722 9.2892 9.2892 10.7909 10.7909 11.2027 11.2027 11.5778 11.5778 14.3875 14.3875 18.6113 18.6113 21.0417 21.0417 22.3801 22.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -6.3496 -6.3496 -5.4346 -5.4346 -4.4696 -4.4696 -3.5711 -3.5711 -2.1062 -2.1062 -1.8469 -1.8469 -0.8716 -0.8716 5.9317 5.9317 8.5130 8.5130 8.8738 8.8738 10.3621 10.3621 11.1215 11.1215 11.5200 11.5200 15.5040 15.5040 19.4345 19.4345 21.7757 21.7757 23.4308 23.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1235 PWs) bands (ev): -6.3028 -6.3028 -5.2963 -5.2963 -4.3710 -4.3710 -3.6345 -3.6345 -2.0916 -2.0916 -1.7667 -1.7667 -0.8773 -0.8773 5.3598 5.3598 8.3247 8.3247 8.7943 8.7943 9.7356 9.7356 11.2519 11.2519 11.4054 11.4054 16.0861 16.0861 20.2346 20.2346 22.1960 22.1960 24.1282 24.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1243 PWs) bands (ev): -6.3024 -6.3024 -5.3466 -5.3466 -4.3912 -4.3912 -3.6159 -3.6159 -2.0960 -2.0960 -1.7781 -1.7781 -0.8852 -0.8852 5.4655 5.4655 8.5405 8.5405 9.0770 9.0770 9.3941 9.3941 11.1137 11.1137 11.5549 11.5549 15.9873 15.9873 20.1654 20.1654 22.0643 22.0643 23.8610 23.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -6.4478 -6.4478 -5.4046 -5.4046 -4.4864 -4.4864 -3.5622 -3.5622 -2.1167 -2.1167 -1.8688 -1.8688 -0.9757 -0.9757 6.2879 6.2879 9.0114 9.0114 9.3331 9.3331 9.8111 9.8111 10.8976 10.8976 11.7046 11.7046 15.2465 15.2465 19.4083 19.4083 21.3687 21.3687 22.9301 22.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1265 PWs) bands (ev): -6.8302 -6.8302 -5.1011 -5.1011 -4.5466 -4.5466 -3.5427 -3.5427 -2.1419 -2.1419 -1.9524 -1.9524 -1.3735 -1.3735 7.7198 7.7198 9.4459 9.4459 9.8712 9.8712 10.4864 10.4864 10.6451 10.6451 11.6240 11.6240 14.0918 14.0918 18.7810 18.7810 20.6760 20.6760 21.8923 21.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -6.6880 -6.6880 -5.1783 -5.1783 -4.5627 -4.5627 -3.5653 -3.5653 -2.1746 -2.1746 -1.9143 -1.9143 -1.1733 -1.1733 7.2357 7.2357 9.4370 9.4370 9.7697 9.7697 9.8430 9.8430 11.0441 11.0441 11.1178 11.1178 14.7554 14.7554 19.1215 19.1215 20.9178 20.9178 22.2238 22.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.6888 -6.6888 -5.2525 -5.2525 -4.5287 -4.5287 -3.5473 -3.5473 -2.1065 -2.1065 -1.9466 -1.9466 -1.1876 -1.1876 7.1908 7.1908 8.9722 8.9722 9.2892 9.2892 10.7909 10.7909 11.2027 11.2027 11.5778 11.5778 14.3875 14.3875 18.6113 18.6113 21.0417 21.0417 22.3801 22.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1283 PWs) bands (ev): -6.4316 -6.4316 -5.5176 -5.5176 -4.4987 -4.4987 -3.5325 -3.5325 -2.0001 -2.0001 -1.9786 -1.9786 -0.8871 -0.8871 6.3121 6.3121 8.2752 8.2752 8.6438 8.6438 11.2363 11.2363 11.8552 11.8552 11.9581 11.9581 14.5123 14.5123 18.1341 18.1341 21.7680 21.7680 23.2462 23.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.0825 -6.0825 -5.7503 -5.7503 -4.4351 -4.4351 -3.5148 -3.5148 -2.0090 -2.0090 -1.8599 -1.8599 -0.6256 -0.6256 5.2065 5.2065 7.8204 7.8204 8.2060 8.2060 11.5483 11.5483 11.6418 11.6418 12.0130 12.0130 15.1359 15.1359 18.7198 18.7198 22.4798 22.4798 24.0750 24.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -6.0887 -6.0887 -5.6307 -5.6307 -4.2804 -4.2804 -3.5235 -3.5235 -1.9780 -1.9780 -1.6887 -1.6887 -0.7437 -0.7437 4.4954 4.4954 7.7205 7.7205 8.1176 8.1176 10.8695 10.8695 11.8220 11.8220 11.9089 11.9089 15.7117 15.7117 20.0168 20.0168 22.5047 22.5047 24.2318 24.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1245 PWs) bands (ev): -6.1064 -6.1064 -5.6225 -5.6225 -4.1965 -4.1965 -3.5432 -3.5432 -1.9715 -1.9715 -1.5283 -1.5283 -1.0008 -1.0008 4.4428 4.4428 7.9979 7.9979 8.4446 8.4446 10.0453 10.0453 11.5955 11.5955 12.0811 12.0811 15.9483 15.9483 20.8270 20.8270 22.0655 22.0655 24.0384 24.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -6.1491 -6.1491 -5.6573 -5.6573 -4.3233 -4.3233 -3.5431 -3.5431 -2.0218 -2.0218 -1.7187 -1.7187 -0.9166 -0.9166 5.1029 5.1029 8.5327 8.5327 9.0619 9.0619 9.4618 9.4618 11.2343 11.2343 12.0912 12.0912 15.7073 15.7073 20.1589 20.1589 21.9678 21.9678 23.5732 23.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -6.4478 -6.4478 -5.4046 -5.4046 -4.4864 -4.4864 -3.5622 -3.5622 -2.1167 -2.1167 -1.8688 -1.8688 -0.9757 -0.9757 6.2879 6.2879 9.0114 9.0114 9.3331 9.3331 9.8111 9.8111 10.8976 10.8976 11.7046 11.7046 15.2465 15.2465 19.4083 19.4083 21.3687 21.3687 22.9301 22.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -6.4185 -6.4185 -5.1896 -5.1896 -4.5511 -4.5511 -3.6296 -3.6296 -2.1810 -2.1810 -1.8399 -1.8399 -0.8833 -0.8833 6.1816 6.1816 8.8041 8.8041 9.2628 9.2628 9.4963 9.4963 10.9451 10.9451 11.1192 11.1192 15.8429 15.8429 19.8135 19.8135 21.7597 21.7597 23.5050 23.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -6.3496 -6.3496 -5.4346 -5.4346 -4.4696 -4.4696 -3.5711 -3.5711 -2.1062 -2.1062 -1.8469 -1.8469 -0.8716 -0.8716 5.9317 5.9317 8.5130 8.5130 8.8738 8.8738 10.3621 10.3621 11.1215 11.1215 11.5200 11.5200 15.5040 15.5040 19.4345 19.4345 21.7757 21.7757 23.4308 23.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.0825 -6.0825 -5.7503 -5.7503 -4.4351 -4.4351 -3.5148 -3.5148 -2.0090 -2.0090 -1.8599 -1.8599 -0.6256 -0.6256 5.2065 5.2065 7.8204 7.8204 8.2060 8.2060 11.5483 11.5483 11.6418 11.6418 12.0130 12.0130 15.1359 15.1359 18.7198 18.7198 22.4798 22.4798 24.0750 24.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -5.9924 -5.9924 -5.7122 -5.7122 -4.4475 -4.4475 -3.4835 -3.4835 -1.9948 -1.9948 -1.8355 -1.8355 -0.3067 -0.3067 4.4250 4.4250 7.2917 7.2917 7.6938 7.6938 11.9143 11.9143 12.2503 12.2503 12.3342 12.3342 15.0201 15.0201 18.6845 18.6845 23.1050 23.1050 24.2689 24.2690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -6.0952 -6.0952 -5.5298 -5.5298 -4.3470 -4.3470 -3.4687 -3.4687 -1.9646 -1.9646 -1.7454 -1.7454 -0.3268 -0.3268 3.8799 3.8799 7.1540 7.1540 7.5555 7.5555 11.9103 11.9103 12.2097 12.2097 12.3052 12.3052 15.2662 15.2662 19.6362 19.6362 22.6525 22.6525 24.0124 24.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -6.0710 -6.0710 -5.6218 -5.6218 -4.1865 -4.1865 -3.4840 -3.4840 -1.9329 -1.9329 -1.5314 -1.5314 -0.7539 -0.7539 3.8489 3.8489 7.4435 7.4435 7.8422 7.8422 11.0493 11.0493 12.0337 12.0337 12.2814 12.2814 15.6885 15.6885 20.7993 20.7993 22.0239 22.0239 23.7975 23.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1245 PWs) bands (ev): -6.1064 -6.1064 -5.6225 -5.6225 -4.1965 -4.1965 -3.5432 -3.5432 -1.9715 -1.9715 -1.5283 -1.5283 -1.0008 -1.0008 4.4428 4.4428 7.9979 7.9979 8.4446 8.4446 10.0453 10.0453 11.5955 11.5955 12.0811 12.0811 15.9483 15.9483 20.8270 20.8270 22.0655 22.0655 24.0384 24.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -6.3024 -6.3024 -5.3466 -5.3466 -4.3912 -4.3912 -3.6159 -3.6159 -2.0960 -2.0960 -1.7781 -1.7781 -0.8852 -0.8852 5.4655 5.4655 8.5405 8.5405 9.0770 9.0770 9.3941 9.3941 11.1137 11.1137 11.5549 11.5549 15.9873 15.9873 20.1654 20.1654 22.0643 22.0643 23.8610 23.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1224 PWs) bands (ev): -6.3956 -6.3956 -5.0018 -5.0018 -4.5470 -4.5470 -3.7012 -3.7012 -2.1828 -2.1828 -1.8070 -1.8070 -0.8606 -0.8606 5.8760 5.8760 8.5325 8.5325 9.0682 9.0682 9.3560 9.3560 10.9048 10.9048 11.1127 11.1127 16.2295 16.2295 20.1451 20.1451 22.2026 22.2026 24.1683 24.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1235 PWs) bands (ev): -6.3028 -6.3028 -5.2963 -5.2963 -4.3710 -4.3710 -3.6345 -3.6345 -2.0916 -2.0916 -1.7667 -1.7667 -0.8773 -0.8773 5.3598 5.3598 8.3247 8.3247 8.7943 8.7943 9.7356 9.7356 11.2519 11.2519 11.4054 11.4054 16.0861 16.0861 20.2346 20.2346 22.1960 22.1960 24.1282 24.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1240 PWs) bands (ev): -6.0887 -6.0887 -5.6307 -5.6307 -4.2804 -4.2804 -3.5235 -3.5235 -1.9780 -1.9780 -1.6887 -1.6887 -0.7437 -0.7437 4.4954 4.4954 7.7205 7.7205 8.1176 8.1176 10.8695 10.8695 11.8220 11.8220 11.9089 11.9089 15.7117 15.7117 20.0168 20.0168 22.5047 22.5047 24.2318 24.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -6.0952 -6.0952 -5.5298 -5.5298 -4.3470 -4.3470 -3.4687 -3.4687 -1.9646 -1.9646 -1.7454 -1.7454 -0.3268 -0.3268 3.8799 3.8799 7.1540 7.1540 7.5555 7.5555 11.9103 11.9103 12.2097 12.2097 12.3052 12.3052 15.2662 15.2662 19.6362 19.6362 22.6525 22.6525 24.0124 24.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -6.1633 -6.1633 -5.3484 -5.3484 -4.4329 -4.4329 -3.4580 -3.4580 -1.9974 -1.9974 -1.7716 -1.7716 -0.0989 -0.0989 3.6724 3.6724 6.9239 6.9239 7.3307 7.3307 12.2302 12.2302 12.4115 12.4115 12.4880 12.4880 15.0591 15.0591 19.5016 19.5016 22.4290 22.4290 24.2271 24.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.6888 -6.6888 -5.2525 -5.2525 -4.5287 -4.5287 -3.5473 -3.5473 -2.1065 -2.1065 -1.9466 -1.9466 -1.1876 -1.1876 7.1908 7.1908 8.9722 8.9722 9.2892 9.2892 10.7909 10.7909 11.2027 11.2027 11.5778 11.5778 14.3875 14.3875 18.6113 18.6113 21.0417 21.0417 22.3801 22.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1265 PWs) bands (ev): -6.8302 -6.8302 -5.1011 -5.1011 -4.5467 -4.5467 -3.5426 -3.5426 -2.1419 -2.1419 -1.9524 -1.9524 -1.3735 -1.3735 7.7198 7.7198 9.4459 9.4459 9.8712 9.8712 10.4864 10.4864 10.6451 10.6451 11.6240 11.6240 14.0918 14.0918 18.7810 18.7810 20.6760 20.6760 21.8923 21.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -6.3448 -6.3448 -5.5524 -5.5524 -4.4593 -4.4593 -3.5382 -3.5382 -2.0572 -2.0572 -1.8795 -1.8795 -0.8824 -0.8824 5.9727 5.9727 8.4064 8.4064 8.8588 8.8588 10.7766 10.7766 11.1640 11.1640 11.9587 11.9587 15.0728 15.0728 18.9268 18.9268 21.7480 21.7480 23.2572 23.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -6.1319 -6.1319 -5.6384 -5.6384 -4.3235 -4.3235 -3.5419 -3.5419 -2.0129 -2.0129 -1.7334 -1.7334 -0.8322 -0.8322 4.9680 4.9680 7.9104 7.9104 8.8965 8.8965 10.0819 10.0819 11.4672 11.4672 12.0018 12.0018 15.7162 15.7162 19.9268 19.9268 22.2411 22.2411 23.9354 23.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -6.1574 -6.1574 -5.5450 -5.5450 -4.2201 -4.2201 -3.5649 -3.5649 -1.9875 -1.9875 -1.6095 -1.6095 -0.9491 -0.9491 4.6156 4.6156 7.7066 7.7066 9.1716 9.1716 9.5725 9.5725 11.6832 11.6832 11.8714 11.8714 15.9961 15.9961 20.6230 20.6230 22.1737 22.1737 24.1575 24.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -6.3496 -6.3496 -5.4346 -5.4346 -4.4696 -4.4696 -3.5711 -3.5711 -2.1062 -2.1062 -1.8469 -1.8469 -0.8716 -0.8716 5.9317 5.9317 8.5130 8.5130 8.8738 8.8738 10.3621 10.3621 11.1215 11.1215 11.5200 11.5200 15.5040 15.5040 19.4345 19.4345 21.7757 21.7757 23.4308 23.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -6.4478 -6.4478 -5.4046 -5.4046 -4.4864 -4.4864 -3.5622 -3.5622 -2.1167 -2.1167 -1.8688 -1.8688 -0.9757 -0.9757 6.2879 6.2879 9.0114 9.0114 9.3331 9.3331 9.8111 9.8111 10.8976 10.8976 11.7046 11.7046 15.2465 15.2465 19.4083 19.4083 21.3687 21.3687 22.9301 22.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -6.3448 -6.3448 -5.5524 -5.5524 -4.4593 -4.4593 -3.5382 -3.5382 -2.0572 -2.0572 -1.8795 -1.8795 -0.8824 -0.8824 5.9727 5.9727 8.4064 8.4064 8.8588 8.8588 10.7766 10.7766 11.1640 11.1640 11.9587 11.9587 15.0728 15.0728 18.9268 18.9268 21.7480 21.7480 23.2572 23.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -6.0825 -6.0825 -5.7503 -5.7503 -4.4351 -4.4351 -3.5148 -3.5148 -2.0090 -2.0090 -1.8599 -1.8599 -0.6256 -0.6256 5.2065 5.2065 7.8204 7.8204 8.2060 8.2060 11.5483 11.5483 11.6418 11.6418 12.0130 12.0130 15.1359 15.1359 18.7198 18.7198 22.4798 22.4798 24.0750 24.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -5.9717 -5.9717 -5.7663 -5.7663 -4.3289 -4.3289 -3.4912 -3.4912 -1.9677 -1.9677 -1.7478 -1.7478 -0.5520 -0.5520 4.3647 4.3647 7.3314 7.3314 8.1466 8.1466 11.2622 11.2622 11.8556 11.8556 12.3347 12.3347 15.4120 15.4120 19.4864 19.4864 22.8089 22.8089 24.0879 24.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1236 PWs) bands (ev): -6.0256 -6.0256 -5.6978 -5.6978 -4.1692 -4.1692 -3.4875 -3.4875 -1.9293 -1.9293 -1.5025 -1.5025 -0.8347 -0.8347 3.9348 3.9348 7.1163 7.1163 8.6111 8.6111 10.4623 10.4623 11.9821 11.9821 12.4103 12.4103 15.7635 15.7635 20.7027 20.7027 22.2338 22.2338 23.5779 23.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1243 PWs) bands (ev): -5.9977 -5.9977 -5.7556 -5.7556 -4.1636 -4.1636 -3.5067 -3.5067 -1.9434 -1.9434 -1.4396 -1.4396 -1.0020 -1.0020 4.1518 4.1518 7.3415 7.3415 9.2865 9.2865 9.6235 9.6235 11.8229 11.8229 12.3392 12.3392 15.8694 15.8694 20.8450 20.8450 22.1154 22.1154 23.7392 23.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -6.1319 -6.1319 -5.6384 -5.6384 -4.3235 -4.3235 -3.5419 -3.5419 -2.0129 -2.0129 -1.7334 -1.7334 -0.8322 -0.8322 4.9680 4.9680 7.9104 7.9104 8.8965 8.8965 10.0819 10.0819 11.4672 11.4672 12.0018 12.0018 15.7162 15.7162 19.9268 19.9268 22.2411 22.2411 23.9354 23.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1235 PWs) bands (ev): -6.3028 -6.3028 -5.2963 -5.2963 -4.3710 -4.3710 -3.6345 -3.6345 -2.0916 -2.0916 -1.7667 -1.7667 -0.8773 -0.8773 5.3598 5.3598 8.3247 8.3247 8.7943 8.7943 9.7356 9.7356 11.2519 11.2519 11.4054 11.4054 16.0861 16.0861 20.2346 20.2346 22.1960 22.1960 24.1282 24.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1243 PWs) bands (ev): -6.3024 -6.3024 -5.3466 -5.3466 -4.3912 -4.3912 -3.6159 -3.6159 -2.0960 -2.0960 -1.7781 -1.7781 -0.8852 -0.8852 5.4655 5.4655 8.5405 8.5405 9.0770 9.0770 9.3941 9.3941 11.1137 11.1137 11.5549 11.5549 15.9873 15.9873 20.1654 20.1654 22.0643 22.0643 23.8610 23.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -6.1319 -6.1319 -5.6384 -5.6384 -4.3235 -4.3235 -3.5419 -3.5419 -2.0129 -2.0129 -1.7334 -1.7334 -0.8322 -0.8322 4.9680 4.9680 7.9104 7.9104 8.8965 8.8965 10.0819 10.0819 11.4672 11.4672 12.0018 12.0018 15.7162 15.7162 19.9268 19.9268 22.2411 22.2411 23.9354 23.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -5.9717 -5.9717 -5.7663 -5.7663 -4.3289 -4.3289 -3.4912 -3.4912 -1.9677 -1.9677 -1.7478 -1.7478 -0.5520 -0.5520 4.3647 4.3647 7.3314 7.3314 8.1466 8.1466 11.2622 11.2622 11.8556 11.8556 12.3347 12.3347 15.4120 15.4120 19.4864 19.4864 22.8089 22.8089 24.0879 24.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -6.0952 -6.0952 -5.5298 -5.5298 -4.3470 -4.3470 -3.4687 -3.4687 -1.9646 -1.9646 -1.7454 -1.7454 -0.3268 -0.3268 3.8799 3.8799 7.1540 7.1540 7.5555 7.5555 11.9103 11.9103 12.2097 12.2097 12.3052 12.3052 15.2662 15.2662 19.6362 19.6362 22.6525 22.6525 24.0124 24.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1242 PWs) bands (ev): -6.0992 -6.0992 -5.5427 -5.5427 -4.2544 -4.2544 -3.4610 -3.4610 -1.9330 -1.9330 -1.6636 -1.6636 -0.4497 -0.4497 3.6836 3.6836 6.9416 6.9416 7.8805 7.8805 11.4744 11.4744 12.1151 12.1151 12.5701 12.5701 15.4330 15.4330 20.2724 20.2724 22.2092 22.2092 23.7989 23.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1236 PWs) bands (ev): -6.0256 -6.0256 -5.6978 -5.6978 -4.1692 -4.1692 -3.4875 -3.4875 -1.9293 -1.9293 -1.5025 -1.5025 -0.8347 -0.8347 3.9348 3.9348 7.1163 7.1163 8.6111 8.6111 10.4623 10.4623 11.9821 11.9821 12.4103 12.4103 15.7635 15.7635 20.7027 20.7027 22.2338 22.2338 23.5779 23.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1244 PWs) bands (ev): -6.1574 -6.1574 -5.5450 -5.5450 -4.2201 -4.2201 -3.5649 -3.5649 -1.9875 -1.9875 -1.6095 -1.6095 -0.9491 -0.9491 4.6156 4.6156 7.7066 7.7066 9.1716 9.1716 9.5725 9.5725 11.6832 11.6832 11.8714 11.8714 15.9961 15.9961 20.6230 20.6230 22.1737 22.1737 24.1575 24.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -6.0887 -6.0887 -5.6307 -5.6307 -4.2804 -4.2804 -3.5235 -3.5235 -1.9780 -1.9780 -1.6887 -1.6887 -0.7437 -0.7437 4.4954 4.4954 7.7205 7.7205 8.1176 8.1176 10.8695 10.8695 11.8220 11.8220 11.9089 11.9089 15.7117 15.7117 20.0168 20.0168 22.5047 22.5047 24.2318 24.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -6.1319 -6.1319 -5.6384 -5.6384 -4.3235 -4.3235 -3.5419 -3.5419 -2.0129 -2.0129 -1.7334 -1.7334 -0.8322 -0.8322 4.9680 4.9680 7.9104 7.9104 8.8965 8.8965 10.0819 10.0819 11.4672 11.4672 12.0018 12.0018 15.7162 15.7162 19.9268 19.9268 22.2411 22.2411 23.9354 23.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -6.1491 -6.1491 -5.6573 -5.6573 -4.3233 -4.3233 -3.5431 -3.5431 -2.0218 -2.0218 -1.7187 -1.7187 -0.9166 -0.9166 5.1029 5.1029 8.5327 8.5327 9.0619 9.0619 9.4618 9.4618 11.2343 11.2343 12.0912 12.0912 15.7073 15.7073 20.1589 20.1589 21.9678 21.9678 23.5732 23.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1236 PWs) bands (ev): -6.0256 -6.0256 -5.6978 -5.6978 -4.1692 -4.1692 -3.4875 -3.4875 -1.9293 -1.9293 -1.5025 -1.5025 -0.8347 -0.8347 3.9348 3.9348 7.1163 7.1163 8.6111 8.6111 10.4623 10.4623 11.9821 11.9821 12.4103 12.4103 15.7635 15.7635 20.7027 20.7027 22.2338 22.2338 23.5779 23.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1232 PWs) bands (ev): -5.9776 -5.9776 -5.7615 -5.7615 -4.1060 -4.1060 -3.4675 -3.4675 -1.9056 -1.9056 -1.2858 -1.2858 -1.0205 -1.0205 3.6954 3.6954 6.8325 6.8325 9.4513 9.4513 9.6643 9.6643 12.0422 12.0422 12.6465 12.6465 15.8301 15.8301 21.2530 21.2530 21.9772 21.9772 22.9737 22.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8348 0.8348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1245 PWs) bands (ev): -6.1064 -6.1064 -5.6225 -5.6225 -4.1965 -4.1965 -3.5432 -3.5432 -1.9715 -1.9715 -1.5283 -1.5283 -1.0008 -1.0008 4.4428 4.4428 7.9979 7.9979 8.4446 8.4446 10.0453 10.0453 11.5955 11.5955 12.0811 12.0811 15.9483 15.9483 20.8270 20.8270 22.0655 22.0655 24.0384 24.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -6.1574 -6.1574 -5.5450 -5.5450 -4.2201 -4.2201 -3.5649 -3.5649 -1.9875 -1.9875 -1.6095 -1.6095 -0.9491 -0.9491 4.6156 4.6156 7.7066 7.7066 9.1716 9.1716 9.5725 9.5725 11.6832 11.6832 11.8714 11.8714 15.9961 15.9961 20.6230 20.6230 22.1737 22.1737 24.1575 24.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -5.9977 -5.9977 -5.7556 -5.7556 -4.1636 -4.1636 -3.5067 -3.5067 -1.9434 -1.9434 -1.4396 -1.4396 -1.0020 -1.0020 4.1518 4.1518 7.3415 7.3415 9.2865 9.2865 9.6235 9.6235 11.8229 11.8229 12.3392 12.3392 15.8694 15.8694 20.8450 20.8450 22.1154 22.1154 23.7392 23.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1236 PWs) bands (ev): -6.0256 -6.0256 -5.6978 -5.6978 -4.1692 -4.1692 -3.4875 -3.4875 -1.9293 -1.9293 -1.5025 -1.5025 -0.8347 -0.8347 3.9348 3.9348 7.1163 7.1163 8.6111 8.6111 10.4623 10.4623 11.9821 11.9821 12.4103 12.4103 15.7635 15.7635 20.7027 20.7027 22.2338 22.2338 23.5779 23.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1250 PWs) bands (ev): -6.0710 -6.0710 -5.6218 -5.6218 -4.1865 -4.1865 -3.4840 -3.4840 -1.9329 -1.9329 -1.5314 -1.5314 -0.7539 -0.7539 3.8489 3.8489 7.4435 7.4435 7.8422 7.8422 11.0493 11.0493 12.0337 12.0337 12.2814 12.2814 15.6885 15.6885 20.7993 20.7993 22.0239 22.0239 23.7975 23.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.6685 ev ! total energy = -199.63999516 Ry Harris-Foulkes estimate = -199.63999517 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.55353269 Ry hartree contribution = 35.79610205 Ry xc contribution = -47.56162391 Ry ewald contribution = -162.32092984 Ry smearing contrib. (-TS) = -0.00001078 Ry convergence has been achieved in 11 iterations Writing output data file PbO2.save init_run : 0.66s CPU 0.71s WALL ( 1 calls) electrons : 24.30s CPU 25.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.78s CPU 21.56s WALL ( 11 calls) sum_band : 3.27s CPU 3.35s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.22s CPU 0.21s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1495 calls) cegterg : 20.30s CPU 20.95s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.84s WALL ( 715 calls) addusdens : 0.10s CPU 0.10s WALL ( 11 calls) Called by *egterg: h_psi : 10.96s CPU 11.38s WALL ( 2775 calls) s_psi : 0.40s CPU 0.39s WALL ( 2775 calls) g_psi : 0.02s CPU 0.02s WALL ( 1995 calls) cdiaghg : 7.88s CPU 8.13s WALL ( 2710 calls) cegterg:over : 0.51s CPU 0.50s WALL ( 1995 calls) cegterg:upda : 0.38s CPU 0.34s WALL ( 1995 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 715 calls) cdiaghg:chol : 0.36s CPU 0.41s WALL ( 2710 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 2710 calls) cdiaghg:para : 0.59s CPU 0.55s WALL ( 5420 calls) Called by h_psi: h_psi:vloc : 9.94s CPU 10.28s WALL ( 2775 calls) h_psi:vnl : 1.01s CPU 1.09s WALL ( 2775 calls) add_vuspsi : 0.51s CPU 0.53s WALL ( 2775 calls) General routines calbec : 0.68s CPU 0.73s WALL ( 3490 calls) fft : 0.05s CPU 0.06s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 11.26s CPU 11.52s WALL ( 302508 calls) interpolate : 0.00s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 6.22s CPU 6.38s WALL ( 302956 calls) PWSCF : 27.36s CPU 29.92s WALL This run was terminated on: 20:56:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=