Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:55 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 35 22 7 830 410 72 Max 36 23 8 835 426 74 Sum 1273 805 253 29939 15065 2637 bravais-lattice index = 14 lattice parameter (alat) = 7.6339 a.u. unit-cell volume = 314.5786 (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 = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.633928 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 F 7.00 18.99840 F( 1.00) Sr 10.00 87.62000 Sr( 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: 29939 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 110, 32) NL pseudopotentials 0.05 Mb ( 55, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 832) G-vector shells 0.00 Mb ( 260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 110, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.99240, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 5.9 secs total energy = -167.99870124 Ry Harris-Foulkes estimate = -168.27468230 Ry estimated scf accuracy < 0.38605684 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.7 total cpu time spent up to now is 8.6 secs total energy = -168.07452635 Ry Harris-Foulkes estimate = -168.28856799 Ry estimated scf accuracy < 0.44798372 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.7 secs total energy = -168.17014581 Ry Harris-Foulkes estimate = -168.17038090 Ry estimated scf accuracy < 0.00387860 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.8 total cpu time spent up to now is 13.7 secs total energy = -168.17185759 Ry Harris-Foulkes estimate = -168.17188908 Ry estimated scf accuracy < 0.00010547 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 2.1 total cpu time spent up to now is 15.7 secs total energy = -168.17185462 Ry Harris-Foulkes estimate = -168.17186271 Ry estimated scf accuracy < 0.00002641 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -168.17185685 Ry Harris-Foulkes estimate = -168.17185800 Ry estimated scf accuracy < 0.00000302 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.9 secs total energy = -168.17185681 Ry Harris-Foulkes estimate = -168.17185709 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -168.17185692 Ry Harris-Foulkes estimate = -168.17185692 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 24.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -26.2854 -26.2854 -15.8556 -15.8556 -15.4270 -15.4270 -8.9698 -8.9698 -7.8253 -7.8253 -7.8253 -7.8253 1.7342 1.7342 1.7801 1.7801 1.7801 1.7801 3.4271 3.4271 3.5140 3.5140 3.5140 3.5140 10.7709 10.7709 13.8886 13.8886 13.8886 13.8886 16.5535 16.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2743 -26.2743 -15.8777 -15.8777 -15.4544 -15.4544 -8.9717 -8.9717 -7.8413 -7.8413 -7.8229 -7.8229 1.8186 1.8186 1.8544 1.8544 1.9271 1.9271 3.3134 3.3134 3.4228 3.4228 3.4665 3.4665 11.1656 11.1656 13.8978 13.8978 13.8990 13.8990 16.3693 16.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1886 PWs) bands (ev): -26.2474 -26.2474 -15.9174 -15.9174 -15.5363 -15.5363 -8.9759 -8.9759 -7.8793 -7.8793 -7.8106 -7.8106 2.0010 2.0010 2.0371 2.0371 2.3066 2.3066 3.0035 3.0035 3.2914 3.2914 3.3529 3.3529 12.0911 12.0911 13.9337 13.9337 13.9370 13.9370 15.9310 15.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2203 -26.2203 -15.9319 -15.9319 -15.6456 -15.6456 -8.9799 -8.9799 -7.9165 -7.9165 -7.7891 -7.7891 2.1909 2.1909 2.2262 2.2262 2.6791 2.6791 2.7479 2.7479 3.1659 3.1659 3.2398 3.2398 13.0953 13.0953 13.9874 13.9874 13.9918 13.9918 15.1649 15.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1892 PWs) bands (ev): -26.2090 -26.2090 -15.9243 -15.9243 -15.7050 -15.7050 -8.9817 -8.9817 -7.9317 -7.9317 -7.7776 -7.7776 2.2737 2.2737 2.3071 2.3071 2.6430 2.6430 2.8444 2.8444 3.1113 3.1113 3.1924 3.1924 14.0083 14.0083 14.0192 14.0192 14.0769 14.0769 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2743 -26.2743 -15.8777 -15.8777 -15.4544 -15.4544 -8.9717 -8.9717 -7.8413 -7.8413 -7.8229 -7.8229 1.8186 1.8186 1.8544 1.8544 1.9271 1.9271 3.3134 3.3134 3.4228 3.4228 3.4665 3.4665 11.1656 11.1656 13.8978 13.8978 13.8990 13.8990 16.3693 16.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1884 PWs) bands (ev): -26.2706 -26.2706 -15.8871 -15.8871 -15.4610 -15.4610 -8.9739 -8.9739 -7.8657 -7.8657 -7.8021 -7.8021 1.8430 1.8430 1.8678 1.8678 2.0003 2.0003 3.1167 3.1167 3.4742 3.4742 3.5276 3.5276 11.2958 11.2958 13.7283 13.7283 14.0670 14.0670 16.2350 16.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1892 PWs) bands (ev): -26.2490 -26.2490 -15.9239 -15.9239 -15.5207 -15.5207 -8.9797 -8.9797 -7.9024 -7.9024 -7.7854 -7.7854 1.9910 1.9910 2.0163 2.0163 2.3274 2.3274 2.7745 2.7745 3.4125 3.4125 3.4753 3.4753 12.0090 12.0090 13.6580 13.6580 14.2121 14.2121 15.8309 15.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1887 PWs) bands (ev): -26.2220 -26.2220 -15.9415 -15.9415 -15.6264 -15.6264 -8.9825 -8.9825 -7.9255 -7.9255 -7.7813 -7.7813 2.1786 2.1786 2.2064 2.2064 2.5137 2.5137 2.7303 2.7303 3.2815 3.2815 3.3516 3.3516 12.7137 12.7137 13.8931 13.8931 14.2553 14.2553 15.3620 15.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1876 PWs) bands (ev): -26.2053 -26.2053 -15.9200 -15.9200 -15.7248 -15.7248 -8.9814 -8.9814 -7.9301 -7.9301 -7.7857 -7.7857 2.2491 2.2491 2.3473 2.3473 2.4459 2.4459 2.9741 2.9741 3.1586 3.1586 3.2734 3.2734 13.0684 13.0684 14.1687 14.1687 14.2320 14.2320 14.9618 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1881 PWs) bands (ev): -26.2091 -26.2091 -15.9208 -15.9208 -15.7073 -15.7073 -8.9792 -8.9792 -7.9182 -7.9182 -7.7975 -7.7975 2.1937 2.1937 2.3732 2.3732 2.5063 2.5063 2.9074 2.9074 3.0568 3.0568 3.3643 3.3643 13.0352 13.0352 14.0095 14.0095 14.1966 14.1966 15.1516 15.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1884 PWs) bands (ev): -26.2310 -26.2310 -15.9307 -15.9307 -15.5973 -15.5973 -8.9776 -8.9776 -7.8957 -7.8957 -7.8082 -7.8082 2.0631 2.0631 2.1996 2.1996 2.5779 2.5779 2.7193 2.7193 3.1249 3.1249 3.4760 3.4760 12.5293 12.5293 13.8591 13.8591 14.0796 14.0796 15.6147 15.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1895 PWs) bands (ev): -26.2580 -26.2580 -15.9056 -15.9056 -15.5000 -15.5000 -8.9748 -8.9748 -7.8684 -7.8684 -7.8130 -7.8130 1.9152 1.9152 1.9731 1.9731 2.1738 2.1738 3.0455 3.0455 3.2894 3.2894 3.5178 3.5178 11.7223 11.7223 13.8115 13.8115 14.0093 14.0093 16.0617 16.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1886 PWs) bands (ev): -26.2474 -26.2474 -15.9174 -15.9174 -15.5363 -15.5363 -8.9759 -8.9759 -7.8793 -7.8793 -7.8106 -7.8106 2.0010 2.0010 2.0371 2.0371 2.3066 2.3066 3.0035 3.0035 3.2914 3.2914 3.3529 3.3529 12.0911 12.0911 13.9337 13.9337 13.9370 13.9370 15.9310 15.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1892 PWs) bands (ev): -26.2490 -26.2490 -15.9239 -15.9239 -15.5207 -15.5207 -8.9797 -8.9797 -7.9024 -7.9024 -7.7854 -7.7854 1.9910 1.9910 2.0163 2.0163 2.3274 2.3274 2.7745 2.7745 3.4125 3.4125 3.4753 3.4753 12.0090 12.0090 13.6580 13.6580 14.2121 14.2121 15.8309 15.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1876 PWs) bands (ev): -26.2348 -26.2348 -15.9622 -15.9622 -15.5418 -15.5418 -8.9940 -8.9940 -7.9612 -7.9612 -7.7318 -7.7318 2.1112 2.1112 2.1123 2.1123 2.3546 2.3546 2.5987 2.5987 3.4658 3.4658 3.5204 3.5204 12.2979 12.2979 13.6356 13.6356 14.5518 14.5518 15.3990 15.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1888 PWs) bands (ev): -26.2130 -26.2130 -15.9875 -15.9875 -15.6128 -15.6128 -9.0026 -9.0026 -7.9943 -7.9943 -7.7094 -7.7094 2.0381 2.0381 2.2862 2.2862 2.3041 2.3041 2.9701 2.9701 3.3861 3.3861 3.4400 3.4400 12.3809 12.3809 14.3006 14.3006 14.7237 14.7237 14.9591 14.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1872 PWs) bands (ev): -26.1964 -26.1964 -15.9558 -15.9558 -15.7230 -15.7230 -8.9952 -8.9952 -7.9813 -7.9813 -7.7364 -7.7364 1.9381 1.9381 2.4045 2.4045 2.4801 2.4801 3.2075 3.2075 3.2369 3.2369 3.3657 3.3657 12.4142 12.4142 14.5010 14.5010 14.6166 14.6166 15.0528 15.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1948 -26.1948 -15.8812 -15.8812 -15.8093 -15.8093 -8.9821 -8.9821 -7.9344 -7.9344 -7.7928 -7.7928 2.0264 2.0264 2.3673 2.3673 2.6271 2.6271 2.9490 2.9490 3.2180 3.2180 3.4502 3.4502 12.5328 12.5328 14.3010 14.3010 14.4464 14.4464 15.1751 15.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1883 PWs) bands (ev): -26.2092 -26.2092 -15.9172 -15.9172 -15.7097 -15.7097 -8.9768 -8.9768 -7.8981 -7.8981 -7.8240 -7.8240 2.1105 2.1105 2.4229 2.4229 2.4878 2.4878 2.9335 2.9335 2.9601 2.9601 3.5174 3.5174 12.6625 12.6625 14.0039 14.0039 14.3401 14.3401 15.2869 15.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1884 PWs) bands (ev): -26.2310 -26.2310 -15.9307 -15.9307 -15.5973 -15.5973 -8.9776 -8.9776 -7.8957 -7.8957 -7.8082 -7.8082 2.0631 2.0631 2.1996 2.1996 2.5779 2.5779 2.7193 2.7193 3.1249 3.1249 3.4760 3.4760 12.5293 12.5293 13.8591 13.8591 14.0796 14.0796 15.6147 15.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2203 -26.2203 -15.9319 -15.9319 -15.6456 -15.6456 -8.9799 -8.9799 -7.9165 -7.9165 -7.7891 -7.7891 2.1909 2.1909 2.2262 2.2262 2.6791 2.6791 2.7479 2.7479 3.1659 3.1659 3.2398 3.2398 13.0953 13.0953 13.9874 13.9874 13.9918 13.9918 15.1649 15.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1887 PWs) bands (ev): -26.2220 -26.2220 -15.9415 -15.9415 -15.6264 -15.6264 -8.9825 -8.9825 -7.9255 -7.9255 -7.7813 -7.7813 2.1786 2.1786 2.2064 2.2064 2.5137 2.5137 2.7303 2.7303 3.2815 3.2815 3.3516 3.3516 12.7137 12.7137 13.8931 13.8931 14.2553 14.2553 15.3620 15.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1888 PWs) bands (ev): -26.2130 -26.2130 -15.9875 -15.9875 -15.6128 -15.6128 -9.0026 -9.0026 -7.9943 -7.9943 -7.7094 -7.7094 2.0381 2.0381 2.2862 2.2862 2.3041 2.3041 2.9701 2.9701 3.3861 3.3861 3.4400 3.4400 12.3809 12.3809 14.3006 14.3006 14.7237 14.7237 14.9591 14.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1872 PWs) bands (ev): -26.1987 -26.1987 -16.0360 -16.0360 -15.6206 -15.6206 -9.0260 -9.0260 -8.0542 -8.0542 -7.6434 -7.6434 1.6946 1.6946 2.4397 2.4397 2.4642 2.4642 3.2727 3.2727 3.3675 3.3675 3.4167 3.4167 12.1121 12.1121 14.4806 14.4806 15.1543 15.1543 15.3324 15.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1874 -26.1874 -16.0313 -16.0313 -15.6769 -15.6769 -9.0257 -9.0257 -8.0588 -8.0588 -7.6447 -7.6447 1.5834 1.5834 2.5527 2.5527 2.6118 2.6118 3.2540 3.2540 3.3337 3.3337 3.4866 3.4866 12.0314 12.0314 14.2475 14.2475 15.1670 15.1670 15.7958 15.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1878 PWs) bands (ev): -26.1858 -26.1858 -15.9564 -15.9564 -15.7674 -15.7674 -9.0024 -9.0024 -8.0058 -8.0058 -7.7143 -7.7143 1.7294 1.7294 2.4785 2.4785 2.7176 2.7176 3.0393 3.0393 3.3479 3.3479 3.5023 3.5023 12.1818 12.1818 14.3282 14.3282 14.7729 14.7729 15.4062 15.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1948 -26.1948 -15.8812 -15.8812 -15.8093 -15.8093 -8.9821 -8.9821 -7.9344 -7.9344 -7.7928 -7.7928 2.0264 2.0264 2.3673 2.3673 2.6271 2.6271 2.9490 2.9490 3.2180 3.2180 3.4502 3.4502 12.5328 12.5328 14.3010 14.3010 14.4464 14.4464 15.1751 15.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1881 PWs) bands (ev): -26.2091 -26.2091 -15.9208 -15.9208 -15.7073 -15.7073 -8.9792 -8.9792 -7.9182 -7.9182 -7.7975 -7.7975 2.1937 2.1937 2.3732 2.3732 2.5063 2.5063 2.9074 2.9074 3.0568 3.0568 3.3643 3.3643 13.0352 13.0352 14.0095 14.0095 14.1966 14.1966 15.1516 15.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1892 PWs) bands (ev): -26.2090 -26.2090 -15.9243 -15.9243 -15.7050 -15.7050 -8.9817 -8.9817 -7.9317 -7.9317 -7.7776 -7.7776 2.2737 2.2737 2.3071 2.3071 2.6430 2.6430 2.8444 2.8444 3.1113 3.1113 3.1924 3.1924 14.0083 14.0083 14.0192 14.0192 14.0769 14.0769 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1876 PWs) bands (ev): -26.2053 -26.2053 -15.9200 -15.9200 -15.7248 -15.7248 -8.9814 -8.9814 -7.9301 -7.9301 -7.7857 -7.7857 2.2491 2.2491 2.3473 2.3473 2.4459 2.4459 2.9741 2.9741 3.1586 3.1586 3.2734 3.2734 13.0684 13.0684 14.1687 14.1687 14.2320 14.2320 14.9618 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1872 PWs) bands (ev): -26.1964 -26.1964 -15.9558 -15.9558 -15.7230 -15.7230 -8.9952 -8.9952 -7.9813 -7.9813 -7.7364 -7.7364 1.9381 1.9381 2.4045 2.4045 2.4801 2.4801 3.2075 3.2075 3.2369 3.2369 3.3657 3.3657 12.4142 12.4142 14.5010 14.5010 14.6166 14.6166 15.0528 15.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1874 -26.1874 -16.0313 -16.0313 -15.6769 -15.6769 -9.0257 -9.0257 -8.0588 -8.0588 -7.6447 -7.6447 1.5834 1.5834 2.5527 2.5527 2.6118 2.6118 3.2540 3.2540 3.3337 3.3337 3.4866 3.4866 12.0314 12.0314 14.2475 14.2475 15.1670 15.1670 15.7958 15.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1868 PWs) bands (ev): -26.1837 -26.1837 -16.0662 -16.0662 -15.6528 -15.6528 -9.0421 -9.0421 -8.0920 -8.0920 -7.6020 -7.6020 1.4426 1.4426 2.6385 2.6385 2.6789 2.6789 3.2608 3.2608 3.3011 3.3011 3.5821 3.5821 11.8927 11.8927 14.0720 14.0720 15.4549 15.4549 16.6588 16.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1892 PWs) bands (ev): -26.2490 -26.2490 -15.9239 -15.9239 -15.5207 -15.5207 -8.9797 -8.9797 -7.9024 -7.9024 -7.7854 -7.7854 1.9910 1.9910 2.0163 2.0163 2.3274 2.3274 2.7745 2.7745 3.4125 3.4125 3.4753 3.4753 12.0090 12.0090 13.6580 13.6580 14.2121 14.2121 15.8310 15.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1895 PWs) bands (ev): -26.2580 -26.2580 -15.9056 -15.9056 -15.5000 -15.5000 -8.9748 -8.9748 -7.8684 -7.8684 -7.8130 -7.8130 1.9152 1.9152 1.9731 1.9731 2.1738 2.1738 3.0455 3.0455 3.2894 3.2894 3.5178 3.5178 11.7223 11.7223 13.8115 13.8115 14.0093 14.0093 16.0617 16.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1889 PWs) bands (ev): -26.2273 -26.2273 -15.9494 -15.9494 -15.5921 -15.5921 -8.9855 -8.9855 -7.9354 -7.9354 -7.7683 -7.7683 2.0994 2.0994 2.2230 2.2230 2.4319 2.4319 2.6856 2.6856 3.2725 3.2725 3.5128 3.5128 12.4725 12.4725 13.8013 13.8013 14.3692 14.3692 15.3992 15.3992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2054 -26.2054 -15.9363 -15.9363 -15.7052 -15.7052 -8.9848 -8.9848 -7.9398 -7.9398 -7.7789 -7.7789 2.1925 2.1925 2.2185 2.2185 2.4756 2.4756 3.0401 3.0401 3.1104 3.1104 3.4514 3.4514 12.6058 12.6058 14.2191 14.2191 14.4533 14.4533 15.0913 15.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1868 PWs) bands (ev): -26.1963 -26.1963 -15.8966 -15.8966 -15.7872 -15.7872 -8.9831 -8.9831 -7.9332 -7.9332 -7.7910 -7.7910 2.1479 2.1479 2.2396 2.2396 2.5854 2.5854 3.0457 3.0457 3.2079 3.2079 3.3800 3.3800 12.6348 12.6348 14.3030 14.3030 14.4500 14.4500 15.0730 15.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1887 PWs) bands (ev): -26.2220 -26.2220 -15.9415 -15.9415 -15.6264 -15.6264 -8.9825 -8.9825 -7.9255 -7.9255 -7.7813 -7.7813 2.1786 2.1786 2.2064 2.2064 2.5137 2.5137 2.7303 2.7303 3.2815 3.2815 3.3516 3.3516 12.7137 12.7137 13.8931 13.8931 14.2553 14.2553 15.3620 15.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1884 PWs) bands (ev): -26.2310 -26.2310 -15.9307 -15.9307 -15.5973 -15.5973 -8.9776 -8.9776 -7.8957 -7.8957 -7.8082 -7.8082 2.0631 2.0631 2.1996 2.1996 2.5779 2.5779 2.7193 2.7193 3.1249 3.1249 3.4760 3.4760 12.5293 12.5293 13.8591 13.8591 14.0796 14.0796 15.6147 15.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1889 PWs) bands (ev): -26.2273 -26.2273 -15.9494 -15.9494 -15.5921 -15.5921 -8.9855 -8.9855 -7.9354 -7.9354 -7.7683 -7.7683 2.0994 2.0994 2.2230 2.2230 2.4319 2.4319 2.6856 2.6856 3.2725 3.2725 3.5128 3.5128 12.4725 12.4725 13.8013 13.8013 14.3692 14.3692 15.3992 15.3992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1888 PWs) bands (ev): -26.2130 -26.2130 -15.9875 -15.9875 -15.6128 -15.6128 -9.0026 -9.0026 -7.9943 -7.9943 -7.7094 -7.7094 2.0381 2.0381 2.2862 2.2862 2.3041 2.3041 2.9701 2.9701 3.3861 3.3861 3.4400 3.4400 12.3809 12.3809 14.3006 14.3006 14.7237 14.7237 14.9591 14.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1863 PWs) bands (ev): -26.1964 -26.1964 -15.9923 -15.9923 -15.6815 -15.6815 -9.0076 -9.0076 -8.0122 -8.0122 -7.6985 -7.6985 1.8257 1.8257 2.3560 2.3560 2.5452 2.5452 3.2349 3.2349 3.2781 3.2781 3.4195 3.4195 12.2485 12.2485 14.5920 14.5920 14.8049 14.8049 15.0253 15.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1867 PWs) bands (ev): -26.1873 -26.1873 -15.9342 -15.9342 -15.7845 -15.7845 -8.9980 -8.9980 -7.9810 -7.9810 -7.7410 -7.7410 1.8325 1.8325 2.3304 2.3304 2.7489 2.7489 3.0601 3.0601 3.3704 3.3704 3.4404 3.4404 12.2589 12.2589 14.4959 14.4959 14.6635 14.6635 15.0769 15.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1873 PWs) bands (ev): -26.1911 -26.1911 -15.8833 -15.8833 -15.8222 -15.8222 -8.9874 -8.9874 -7.9424 -7.9424 -7.7846 -7.7846 1.9948 1.9948 2.2409 2.2409 2.7796 2.7796 2.9250 2.9250 3.3162 3.3162 3.4534 3.4534 12.3899 12.3899 14.4218 14.4218 14.6188 14.6188 14.9391 14.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2054 -26.2054 -15.9363 -15.9363 -15.7052 -15.7052 -8.9848 -8.9848 -7.9398 -7.9398 -7.7789 -7.7789 2.1925 2.1925 2.2185 2.2185 2.4756 2.4756 3.0401 3.0401 3.1104 3.1104 3.4514 3.4514 12.6058 12.6058 14.2191 14.2191 14.4533 14.4533 15.0913 15.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1876 PWs) bands (ev): -26.2053 -26.2053 -15.9200 -15.9200 -15.7248 -15.7248 -8.9814 -8.9814 -7.9301 -7.9301 -7.7857 -7.7857 2.2491 2.2491 2.3473 2.3473 2.4459 2.4459 2.9741 2.9741 3.1586 3.1586 3.2734 3.2734 13.0684 13.0684 14.1687 14.1687 14.2320 14.2320 14.9618 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1881 PWs) bands (ev): -26.2091 -26.2091 -15.9208 -15.9208 -15.7073 -15.7073 -8.9792 -8.9792 -7.9182 -7.9182 -7.7975 -7.7975 2.1937 2.1937 2.3732 2.3732 2.5063 2.5063 2.9074 2.9074 3.0568 3.0568 3.3643 3.3643 13.0352 13.0352 14.0095 14.0095 14.1966 14.1966 15.1516 15.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2054 -26.2054 -15.9363 -15.9363 -15.7052 -15.7052 -8.9848 -8.9848 -7.9398 -7.9398 -7.7789 -7.7789 2.1925 2.1925 2.2185 2.2185 2.4756 2.4756 3.0401 3.0401 3.1104 3.1104 3.4514 3.4514 12.6058 12.6058 14.2191 14.2191 14.4533 14.4533 15.0913 15.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1863 PWs) bands (ev): -26.1964 -26.1964 -15.9923 -15.9923 -15.6815 -15.6815 -9.0076 -9.0076 -8.0122 -8.0122 -7.6985 -7.6985 1.8257 1.8257 2.3560 2.3560 2.5452 2.5452 3.2349 3.2349 3.2781 3.2781 3.4195 3.4195 12.2485 12.2485 14.5920 14.5920 14.8049 14.8049 15.0253 15.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1874 -26.1874 -16.0313 -16.0313 -15.6769 -15.6769 -9.0257 -9.0257 -8.0588 -8.0588 -7.6447 -7.6447 1.5834 1.5834 2.5527 2.5527 2.6118 2.6118 3.2540 3.2540 3.3337 3.3337 3.4866 3.4866 12.0314 12.0314 14.2475 14.2475 15.1670 15.1670 15.7958 15.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1872 PWs) bands (ev): -26.1836 -26.1836 -16.0098 -16.0098 -15.7178 -15.7178 -9.0198 -9.0198 -8.0438 -8.0438 -7.6655 -7.6655 1.5947 1.5947 2.4986 2.4986 2.7407 2.7407 3.1767 3.1767 3.3135 3.3135 3.5501 3.5501 12.0411 12.0411 14.2289 14.2289 15.0599 15.0599 15.6165 15.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1867 PWs) bands (ev): -26.1873 -26.1873 -15.9342 -15.9342 -15.7845 -15.7845 -8.9980 -8.9980 -7.9810 -7.9810 -7.7410 -7.7410 1.8325 1.8325 2.3304 2.3304 2.7489 2.7489 3.0601 3.0601 3.3704 3.3704 3.4404 3.4404 12.2589 12.2589 14.4959 14.4959 14.6635 14.6635 15.0769 15.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1868 PWs) bands (ev): -26.1963 -26.1963 -15.8966 -15.8966 -15.7872 -15.7872 -8.9831 -8.9831 -7.9332 -7.9332 -7.7910 -7.7910 2.1479 2.1479 2.2396 2.2396 2.5854 2.5854 3.0457 3.0457 3.2079 3.2079 3.3800 3.3800 12.6348 12.6348 14.3030 14.3030 14.4500 14.4500 15.0730 15.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1872 PWs) bands (ev): -26.1964 -26.1964 -15.9558 -15.9558 -15.7230 -15.7230 -8.9952 -8.9952 -7.9813 -7.9813 -7.7364 -7.7364 1.9381 1.9381 2.4045 2.4045 2.4801 2.4801 3.2075 3.2075 3.2369 3.2369 3.3657 3.3657 12.4142 12.4142 14.5010 14.5010 14.6166 14.6166 15.0528 15.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1880 PWs) bands (ev): -26.2054 -26.2054 -15.9363 -15.9363 -15.7052 -15.7052 -8.9848 -8.9848 -7.9398 -7.9398 -7.7789 -7.7789 2.1925 2.1925 2.2185 2.2185 2.4756 2.4756 3.0401 3.0401 3.1104 3.1104 3.4514 3.4514 12.6058 12.6058 14.2191 14.2191 14.4533 14.4533 15.0913 15.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1883 PWs) bands (ev): -26.2092 -26.2092 -15.9172 -15.9172 -15.7097 -15.7097 -8.9768 -8.9768 -7.8981 -7.8981 -7.8240 -7.8240 2.1105 2.1105 2.4229 2.4229 2.4878 2.4878 2.9335 2.9335 2.9601 2.9601 3.5174 3.5174 12.6625 12.6625 14.0039 14.0039 14.3401 14.3401 15.2869 15.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1867 PWs) bands (ev): -26.1873 -26.1873 -15.9342 -15.9342 -15.7845 -15.7845 -8.9980 -8.9980 -7.9810 -7.9810 -7.7410 -7.7410 1.8325 1.8325 2.3304 2.3304 2.7489 2.7489 3.0601 3.0601 3.3704 3.3704 3.4404 3.4404 12.2589 12.2589 14.4959 14.4959 14.6635 14.6635 15.0769 15.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1888 PWs) bands (ev): -26.1836 -26.1836 -15.8735 -15.8735 -15.8627 -15.8627 -8.9983 -8.9983 -7.9641 -7.9641 -7.7599 -7.7599 1.8429 1.8429 2.2445 2.2445 2.9296 2.9296 2.9680 2.9680 3.3527 3.3527 3.5067 3.5067 12.2229 12.2229 14.6393 14.6393 14.7303 14.7303 14.7431 14.7431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1869 PWs) bands (ev): -26.1948 -26.1948 -15.8812 -15.8812 -15.8093 -15.8093 -8.9821 -8.9821 -7.9344 -7.9344 -7.7928 -7.7928 2.0264 2.0264 2.3673 2.3673 2.6271 2.6271 2.9490 2.9490 3.2180 3.2180 3.4502 3.4502 12.5328 12.5328 14.3010 14.3010 14.4464 14.4464 15.1751 15.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1868 PWs) bands (ev): -26.1963 -26.1963 -15.8966 -15.8966 -15.7872 -15.7872 -8.9831 -8.9831 -7.9332 -7.9332 -7.7910 -7.7910 2.1479 2.1479 2.2396 2.2396 2.5854 2.5854 3.0457 3.0457 3.2079 3.2079 3.3800 3.3800 12.6348 12.6348 14.3030 14.3030 14.4500 14.4500 15.0730 15.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1873 PWs) bands (ev): -26.1911 -26.1911 -15.8833 -15.8833 -15.8222 -15.8222 -8.9874 -8.9874 -7.9424 -7.9424 -7.7846 -7.7846 1.9948 1.9948 2.2409 2.2409 2.7796 2.7796 2.9250 2.9250 3.3162 3.3162 3.4534 3.4534 12.3899 12.3899 14.4218 14.4218 14.6188 14.6188 14.9391 14.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1867 PWs) bands (ev): -26.1873 -26.1873 -15.9342 -15.9342 -15.7845 -15.7845 -8.9980 -8.9980 -7.9810 -7.9810 -7.7410 -7.7410 1.8325 1.8325 2.3304 2.3304 2.7489 2.7489 3.0601 3.0601 3.3704 3.3704 3.4404 3.4404 12.2589 12.2589 14.4959 14.4959 14.6635 14.6635 15.0769 15.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1878 PWs) bands (ev): -26.1858 -26.1858 -15.9564 -15.9564 -15.7674 -15.7674 -9.0024 -9.0024 -8.0058 -8.0058 -7.7143 -7.7143 1.7294 1.7294 2.4785 2.4785 2.7176 2.7176 3.0393 3.0393 3.3479 3.3479 3.5023 3.5023 12.1818 12.1818 14.3282 14.3282 14.7729 14.7729 15.4062 15.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.9364 ev ! total energy = -168.17185692 Ry Harris-Foulkes estimate = -168.17185692 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.43784513 Ry hartree contribution = 42.91728438 Ry xc contribution = -37.87378043 Ry ewald contribution = -114.77751573 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrF2.save init_run : 0.73s CPU 0.82s WALL ( 1 calls) electrons : 20.41s CPU 21.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.41s CPU 18.78s WALL ( 9 calls) sum_band : 2.77s CPU 2.83s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.19s CPU 0.20s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 1235 calls) cegterg : 16.88s CPU 17.39s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.67s WALL ( 585 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 9.63s CPU 10.05s WALL ( 2331 calls) s_psi : 0.37s CPU 0.33s WALL ( 2331 calls) g_psi : 0.01s CPU 0.02s WALL ( 1681 calls) cdiaghg : 6.22s CPU 6.29s WALL ( 2266 calls) cegterg:over : 0.46s CPU 0.41s WALL ( 1681 calls) cegterg:upda : 0.22s CPU 0.30s WALL ( 1681 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 585 calls) cdiaghg:chol : 0.27s CPU 0.33s WALL ( 2266 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 2266 calls) cdiaghg:para : 0.29s CPU 0.40s WALL ( 4532 calls) Called by h_psi: h_psi:vloc : 8.94s CPU 9.20s WALL ( 2331 calls) h_psi:vnl : 0.68s CPU 0.84s WALL ( 2331 calls) add_vuspsi : 0.30s CPU 0.44s WALL ( 2331 calls) General routines calbec : 0.50s CPU 0.52s WALL ( 2916 calls) fft : 0.04s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 9.97s CPU 10.16s WALL ( 235652 calls) interpolate : 0.03s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 5.11s CPU 5.15s WALL ( 236022 calls) PWSCF : 23.77s CPU 28.61s WALL This run was terminated on: 17:58:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=