Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 17 5 637 271 49 Max 30 18 6 640 288 52 Sum 1069 613 199 22995 10081 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8968 a.u. unit-cell volume = 231.9631 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 6.896752 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 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 O 6.00 15.99940 O( 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: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 24) NL pseudopotentials 0.03 Mb ( 42, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 638) G-vector shells 0.00 Mb ( 214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 84, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99240, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 18.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 5.0 secs total energy = -102.51667240 Ry Harris-Foulkes estimate = -103.01797695 Ry estimated scf accuracy < 0.65454926 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 4.4 total cpu time spent up to now is 6.9 secs total energy = -102.40832900 Ry Harris-Foulkes estimate = -103.31496403 Ry estimated scf accuracy < 2.46856189 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.7 total cpu time spent up to now is 8.6 secs total energy = -102.86704572 Ry Harris-Foulkes estimate = -102.87615376 Ry estimated scf accuracy < 0.02471701 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.0 secs total energy = -102.87199285 Ry Harris-Foulkes estimate = -102.87209591 Ry estimated scf accuracy < 0.00048864 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 4.8 total cpu time spent up to now is 11.9 secs total energy = -102.87205321 Ry Harris-Foulkes estimate = -102.87214301 Ry estimated scf accuracy < 0.00023133 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -102.87208174 Ry Harris-Foulkes estimate = -102.87208306 Ry estimated scf accuracy < 0.00000956 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 3.7 total cpu time spent up to now is 14.7 secs total energy = -102.87208705 Ry Harris-Foulkes estimate = -102.87208665 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 2.7 total cpu time spent up to now is 16.0 secs total energy = -102.87208680 Ry Harris-Foulkes estimate = -102.87208745 Ry estimated scf accuracy < 0.00000376 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 17.0 secs total energy = -102.87208644 Ry Harris-Foulkes estimate = -102.87208686 Ry estimated scf accuracy < 0.00000181 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 2.3 total cpu time spent up to now is 18.3 secs total energy = -102.87208657 Ry Harris-Foulkes estimate = -102.87208656 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.3 total cpu time spent up to now is 19.5 secs total energy = -102.87208647 Ry Harris-Foulkes estimate = -102.87208659 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.6 total cpu time spent up to now is 20.6 secs total energy = -102.87208650 Ry Harris-Foulkes estimate = -102.87208651 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.2 total cpu time spent up to now is 22.5 secs total energy = -102.87208659 Ry Harris-Foulkes estimate = -102.87208654 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.9 total cpu time spent up to now is 24.2 secs total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208660 Ry estimated scf accuracy < 0.00000041 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 26.0 secs total energy = -102.87208653 Ry Harris-Foulkes estimate = -102.87208654 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 27.0 secs total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208653 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.8 total cpu time spent up to now is 28.1 secs total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208652 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 29.1 secs total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 30.1 secs total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 2.3 total cpu time spent up to now is 31.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -24.4376 -24.4376 -7.1459 -7.1459 -6.8923 -6.8923 -5.7190 -5.7190 -5.7190 -5.7190 7.8649 7.8649 7.9259 7.9259 7.9259 7.9259 11.8264 11.8264 14.1247 14.1247 14.1247 14.1247 14.1625 14.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.4186 -24.4186 -7.5742 -7.5742 -6.7018 -6.7018 -5.7313 -5.7313 -5.5408 -5.5408 7.4586 7.4586 7.7013 7.7013 7.7346 7.7346 12.5185 12.5185 13.9784 13.9784 14.4236 14.4236 14.4499 14.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1278 PWs) bands (ev): -24.3723 -24.3723 -8.1313 -8.1313 -6.6293 -6.6293 -5.7606 -5.7606 -5.1999 -5.1999 6.6519 6.6519 7.2958 7.2958 7.3209 7.3209 13.8720 13.8720 14.0697 14.0697 15.2348 15.2348 15.2649 15.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1260 PWs) bands (ev): -24.3252 -24.3252 -8.5416 -8.5416 -6.6248 -6.6248 -5.7894 -5.7894 -4.9376 -4.9376 6.0147 6.0147 6.9408 6.9408 6.9579 6.9579 14.2083 14.2083 15.5493 15.5493 16.2250 16.2250 16.2670 16.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -24.3056 -24.3056 -8.6913 -8.6913 -6.6284 -6.6284 -5.8011 -5.8011 -4.8438 -4.8438 5.7790 5.7790 6.8049 6.8049 6.8190 6.8190 14.4396 14.4396 16.2383 16.2383 16.7069 16.7069 16.7572 16.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.4186 -24.4186 -7.5742 -7.5742 -6.7018 -6.7018 -5.7313 -5.7313 -5.5408 -5.5408 7.4586 7.4586 7.7013 7.7013 7.7346 7.7346 12.5185 12.5185 13.9784 13.9784 14.4236 14.4236 14.4499 14.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1279 PWs) bands (ev): -24.4124 -24.4124 -7.6095 -7.6095 -6.7153 -6.7153 -5.7749 -5.7749 -5.4934 -5.4934 7.1639 7.1639 7.8162 7.8162 7.8614 7.8614 12.5872 12.5872 13.4571 13.4571 14.7639 14.7639 14.7941 14.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1278 PWs) bands (ev): -24.3755 -24.3755 -7.9773 -7.9773 -6.6854 -6.6854 -5.8160 -5.8160 -5.3065 -5.3065 6.6773 6.6773 7.5297 7.5297 7.6350 7.6350 13.1769 13.1769 13.5990 13.5990 15.4602 15.4602 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3288 -24.3288 -8.3586 -8.3586 -6.6850 -6.6850 -5.8526 -5.8526 -5.1178 -5.1178 6.2963 6.2963 7.0794 7.0794 7.2598 7.2598 13.5228 13.5228 14.8861 14.8861 16.3460 16.3460 16.5202 16.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -24.3000 -24.3000 -8.5690 -8.5690 -6.6979 -6.6979 -5.8786 -5.8786 -4.9983 -4.9983 6.0503 6.0503 6.9146 6.9146 6.9562 6.9562 14.2237 14.2237 15.3485 15.3485 16.9444 16.9444 17.2274 17.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1262 PWs) bands (ev): -24.3065 -24.3065 -8.5369 -8.5369 -6.7007 -6.7007 -5.8728 -5.8728 -4.9861 -4.9861 6.0464 6.0464 6.8626 6.8626 7.0954 7.0954 14.2854 14.2854 15.2759 15.2759 16.4429 16.4429 17.0078 17.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3442 -24.3442 -8.2791 -8.2791 -6.6847 -6.6847 -5.8339 -5.8339 -5.1036 -5.1036 6.3568 6.3568 7.0199 7.0199 7.4606 7.4606 13.8013 13.8013 14.5117 14.5117 15.4448 15.4448 16.2644 16.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1275 PWs) bands (ev): -24.3906 -24.3906 -7.8945 -7.8945 -6.6707 -6.6707 -5.7776 -5.7776 -5.3321 -5.3321 6.9121 6.9121 7.3631 7.3631 7.7498 7.7498 13.2997 13.2997 13.6975 13.6975 14.6737 14.6737 15.3304 15.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1278 PWs) bands (ev): -24.3723 -24.3723 -8.1313 -8.1313 -6.6293 -6.6293 -5.7606 -5.7606 -5.1999 -5.1999 6.6519 6.6519 7.2958 7.2958 7.3209 7.3209 13.8720 13.8720 14.0697 14.0697 15.2348 15.2348 15.2649 15.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1278 PWs) bands (ev): -24.3755 -24.3755 -7.9773 -7.9773 -6.6854 -6.6854 -5.8160 -5.8160 -5.3065 -5.3065 6.6773 6.6773 7.5297 7.5297 7.6350 7.6350 13.1769 13.1769 13.5990 13.5990 15.4602 15.4602 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -24.3519 -24.3519 -7.9467 -7.9467 -6.7612 -6.7612 -5.9082 -5.9082 -5.4381 -5.4381 6.5946 6.5946 7.7375 7.7375 7.7958 7.7958 12.3218 12.3218 13.8164 13.8164 16.3477 16.3477 16.3892 16.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3151 -24.3151 -8.0716 -8.0716 -6.8073 -6.8073 -5.9793 -5.9793 -5.5138 -5.5138 6.6667 6.6667 7.5048 7.5048 7.6235 7.6235 12.2328 12.2328 14.7631 14.7631 17.0164 17.0164 17.1738 17.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2866 -24.2866 -8.2276 -8.2276 -6.8686 -6.8686 -6.0549 -6.0549 -5.4034 -5.4034 6.7075 6.7075 7.1788 7.1788 7.3087 7.3087 12.9307 12.9307 15.4718 15.4718 16.9955 16.9955 17.5482 17.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -24.2833 -24.2833 -8.3266 -8.3266 -6.8975 -6.8975 -6.0470 -6.0470 -5.2222 -5.2222 6.4164 6.4164 7.0277 7.0277 7.3209 7.3209 14.0540 14.0540 14.8463 14.8463 16.9703 16.9703 17.1162 17.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.3074 -24.3074 -8.3476 -8.3476 -6.8174 -6.8174 -5.9561 -5.9561 -5.1010 -5.1010 6.2544 6.2544 6.9149 6.9149 7.4857 7.4857 14.0667 14.0667 14.7839 14.7839 16.1552 16.1552 16.5874 16.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3442 -24.3442 -8.2791 -8.2791 -6.6847 -6.6847 -5.8339 -5.8339 -5.1036 -5.1036 6.3568 6.3568 7.0199 7.0199 7.4606 7.4606 13.8013 13.8013 14.5117 14.5117 15.4448 15.4448 16.2644 16.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -24.3252 -24.3252 -8.5416 -8.5416 -6.6248 -6.6248 -5.7894 -5.7894 -4.9376 -4.9376 6.0147 6.0147 6.9408 6.9408 6.9579 6.9579 14.2083 14.2083 15.5493 15.5493 16.2250 16.2250 16.2670 16.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3288 -24.3288 -8.3586 -8.3586 -6.6850 -6.6850 -5.8526 -5.8526 -5.1178 -5.1178 6.2963 6.2963 7.0794 7.0794 7.2598 7.2598 13.5228 13.5228 14.8861 14.8861 16.3460 16.3460 16.5202 16.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3151 -24.3151 -8.0716 -8.0716 -6.8073 -6.8073 -5.9793 -5.9793 -5.5138 -5.5138 6.6667 6.6667 7.5048 7.5048 7.6235 7.6235 12.2328 12.2328 14.7631 14.7631 17.0164 17.0164 17.1738 17.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1266 PWs) bands (ev): -24.2919 -24.2919 -7.8261 -7.8261 -6.8994 -6.8994 -6.0393 -6.0393 -5.9832 -5.9832 7.0301 7.0301 7.7535 7.7535 7.8235 7.8235 11.5053 11.5053 15.0641 15.0641 17.7332 17.7332 18.0955 18.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2729 -24.2729 -7.7576 -7.7576 -7.0423 -7.0423 -6.2502 -6.2502 -5.8867 -5.8867 7.3042 7.3042 7.5473 7.5473 7.6758 7.6758 11.7040 11.7040 15.7799 15.7799 17.1236 17.1236 18.1500 18.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -24.2694 -24.2694 -7.9816 -7.9816 -7.0838 -7.0838 -6.2051 -6.2051 -5.5667 -5.5667 6.9702 6.9702 7.3475 7.3475 7.4438 7.4438 12.7023 12.7023 15.7699 15.7699 16.5898 16.5898 18.0268 18.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -24.2833 -24.2833 -8.3266 -8.3266 -6.8975 -6.8975 -6.0470 -6.0470 -5.2222 -5.2222 6.4164 6.4164 7.0277 7.0277 7.3209 7.3209 14.0540 14.0540 14.8463 14.8463 16.9703 16.9703 17.1162 17.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1262 PWs) bands (ev): -24.3065 -24.3065 -8.5369 -8.5369 -6.7007 -6.7007 -5.8728 -5.8728 -4.9861 -4.9861 6.0464 6.0464 6.8626 6.8626 7.0954 7.0954 14.2854 14.2854 15.2759 15.2759 16.4429 16.4429 17.0078 17.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -24.3056 -24.3056 -8.6913 -8.6913 -6.6284 -6.6284 -5.8011 -5.8011 -4.8438 -4.8438 5.7790 5.7790 6.8049 6.8049 6.8190 6.8190 14.4396 14.4396 16.2383 16.2383 16.7069 16.7069 16.7572 16.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -24.3000 -24.3000 -8.5690 -8.5690 -6.6979 -6.6979 -5.8786 -5.8786 -4.9983 -4.9983 6.0503 6.0503 6.9146 6.9146 6.9562 6.9562 14.2237 14.2237 15.3485 15.3485 16.9444 16.9444 17.2274 17.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2866 -24.2866 -8.2276 -8.2276 -6.8686 -6.8686 -6.0549 -6.0549 -5.4034 -5.4034 6.7075 6.7075 7.1788 7.1788 7.3087 7.3087 12.9307 12.9307 15.4718 15.4718 16.9955 16.9955 17.5482 17.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2729 -24.2729 -7.7576 -7.7576 -7.0423 -7.0423 -6.2502 -6.2502 -5.8867 -5.8867 7.3042 7.3042 7.5473 7.5473 7.6758 7.6758 11.7040 11.7040 15.7799 15.7799 17.1236 17.1236 18.1500 18.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1266 PWs) bands (ev): -24.2673 -24.2673 -7.4534 -7.4534 -7.1163 -7.1163 -6.4251 -6.4251 -6.0929 -6.0929 7.4687 7.4687 7.7867 7.7867 7.8569 7.8569 11.2190 11.2190 15.6612 15.6612 18.0647 18.0648 18.1414 18.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1278 PWs) bands (ev): -24.3755 -24.3755 -7.9773 -7.9773 -6.6854 -6.6854 -5.8160 -5.8160 -5.3065 -5.3065 6.6773 6.6773 7.5297 7.5297 7.6350 7.6350 13.1769 13.1769 13.5990 13.5990 15.4602 15.4602 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1275 PWs) bands (ev): -24.3906 -24.3906 -7.8945 -7.8945 -6.6707 -6.6707 -5.7776 -5.7776 -5.3321 -5.3321 6.9121 6.9121 7.3631 7.3631 7.7498 7.7498 13.2997 13.2997 13.6975 13.6975 14.6737 14.6737 15.3304 15.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1270 PWs) bands (ev): -24.3386 -24.3386 -8.1593 -8.1593 -6.7419 -6.7419 -5.8977 -5.8977 -5.2537 -5.2537 6.4732 6.4732 7.2326 7.2326 7.6403 7.6403 12.9790 12.9790 14.3831 14.3831 16.1072 16.1072 16.4594 16.4594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3013 -24.3013 -8.3250 -8.3250 -6.8064 -6.8064 -5.9875 -5.9875 -5.2024 -5.2024 6.4000 6.4000 7.0056 7.0056 7.4027 7.4027 13.4699 13.4699 15.0364 15.0364 16.7640 16.7640 16.9530 16.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2857 -24.2857 -8.3905 -8.3905 -6.8316 -6.8316 -6.0303 -6.0303 -5.1807 -5.1807 6.3647 6.3647 7.0693 7.0693 7.1478 7.1478 14.2577 14.2577 14.6105 14.6105 17.1426 17.1426 17.3686 17.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3288 -24.3288 -8.3586 -8.3586 -6.6850 -6.6850 -5.8526 -5.8526 -5.1178 -5.1178 6.2963 6.2963 7.0794 7.0794 7.2598 7.2598 13.5228 13.5228 14.8861 14.8861 16.3460 16.3460 16.5202 16.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3442 -24.3442 -8.2791 -8.2791 -6.6847 -6.6847 -5.8339 -5.8339 -5.1036 -5.1036 6.3568 6.3568 7.0199 7.0199 7.4606 7.4606 13.8013 13.8013 14.5117 14.5117 15.4448 15.4448 16.2644 16.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1270 PWs) bands (ev): -24.3386 -24.3386 -8.1593 -8.1593 -6.7419 -6.7419 -5.8977 -5.8977 -5.2537 -5.2537 6.4732 6.4732 7.2326 7.2326 7.6403 7.6403 12.9790 12.9790 14.3831 14.3831 16.1072 16.1072 16.4594 16.4594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -24.3151 -24.3151 -8.0716 -8.0716 -6.8073 -6.8073 -5.9793 -5.9793 -5.5138 -5.5138 6.6667 6.6667 7.5048 7.5048 7.6235 7.6235 12.2328 12.2328 14.7631 14.7631 17.0164 17.0164 17.1738 17.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -24.2874 -24.2874 -8.0243 -8.0243 -6.9182 -6.9182 -6.1414 -6.1414 -5.5860 -5.5860 6.9189 6.9189 7.3088 7.3088 7.6350 7.6350 12.2760 12.2760 15.3765 15.3765 16.8163 16.8163 18.0113 18.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2718 -24.2718 -8.0437 -8.0437 -7.0249 -7.0249 -6.2591 -6.2591 -5.4510 -5.4510 6.8281 6.8281 7.3272 7.3272 7.4391 7.4391 13.0824 13.0824 15.0777 15.0777 16.6193 16.6193 18.3127 18.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -24.2776 -24.2776 -8.1812 -8.1812 -6.9742 -6.9742 -6.1744 -6.1744 -5.3072 -5.3072 6.5863 6.5863 7.1397 7.1397 7.4623 7.4623 14.0563 14.0563 14.2897 14.2897 16.7167 16.7167 17.7872 17.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3013 -24.3013 -8.3250 -8.3250 -6.8064 -6.8064 -5.9875 -5.9875 -5.2024 -5.2024 6.4000 6.4000 7.0056 7.0056 7.4027 7.4027 13.4699 13.4699 15.0364 15.0364 16.7640 16.7640 16.9530 16.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -24.3000 -24.3000 -8.5690 -8.5690 -6.6979 -6.6979 -5.8786 -5.8786 -4.9983 -4.9983 6.0503 6.0503 6.9146 6.9146 6.9562 6.9562 14.2237 14.2237 15.3485 15.3485 16.9444 16.9444 17.2274 17.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1262 PWs) bands (ev): -24.3065 -24.3065 -8.5369 -8.5369 -6.7007 -6.7007 -5.8728 -5.8728 -4.9861 -4.9861 6.0464 6.0464 6.8626 6.8626 7.0954 7.0954 14.2854 14.2854 15.2759 15.2759 16.4429 16.4429 17.0078 17.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3013 -24.3013 -8.3250 -8.3250 -6.8064 -6.8064 -5.9875 -5.9875 -5.2024 -5.2024 6.4000 6.4000 7.0056 7.0056 7.4027 7.4027 13.4699 13.4699 15.0364 15.0364 16.7640 16.7640 16.9530 16.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -24.2874 -24.2874 -8.0243 -8.0243 -6.9182 -6.9182 -6.1414 -6.1414 -5.5860 -5.5860 6.9189 6.9189 7.3088 7.3088 7.6350 7.6350 12.2760 12.2760 15.3765 15.3765 16.8163 16.8163 18.0113 18.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2729 -24.2729 -7.7576 -7.7576 -7.0423 -7.0423 -6.2502 -6.2502 -5.8867 -5.8867 7.3042 7.3042 7.5473 7.5473 7.6758 7.6758 11.7040 11.7040 15.7799 15.7799 17.1236 17.1236 18.1500 18.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1262 PWs) bands (ev): -24.2665 -24.2665 -7.7131 -7.7131 -7.1537 -7.1537 -6.3664 -6.3664 -5.7481 -5.7481 7.2845 7.2845 7.4533 7.4533 7.6598 7.6598 12.0220 12.0220 16.1310 16.1310 16.2326 16.2326 18.5642 18.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2718 -24.2718 -8.0437 -8.0437 -7.0249 -7.0249 -6.2591 -6.2591 -5.4510 -5.4510 6.8281 6.8281 7.3272 7.3272 7.4391 7.4391 13.0824 13.0824 15.0777 15.0777 16.6193 16.6193 18.3127 18.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2857 -24.2857 -8.3905 -8.3905 -6.8316 -6.8316 -6.0303 -6.0303 -5.1807 -5.1807 6.3647 6.3647 7.0693 7.0693 7.1478 7.1478 14.2577 14.2577 14.6105 14.6105 17.1426 17.1426 17.3686 17.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2866 -24.2866 -8.2276 -8.2276 -6.8686 -6.8686 -6.0549 -6.0549 -5.4034 -5.4034 6.7075 6.7075 7.1788 7.1788 7.3087 7.3087 12.9307 12.9307 15.4718 15.4718 16.9955 16.9955 17.5482 17.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -24.3013 -24.3013 -8.3250 -8.3250 -6.8064 -6.8064 -5.9875 -5.9875 -5.2024 -5.2024 6.4000 6.4000 7.0056 7.0056 7.4027 7.4027 13.4699 13.4699 15.0364 15.0364 16.7640 16.7640 16.9530 16.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.3074 -24.3074 -8.3476 -8.3476 -6.8174 -6.8174 -5.9561 -5.9561 -5.1010 -5.1010 6.2544 6.2544 6.9149 6.9149 7.4857 7.4857 14.0667 14.0667 14.7839 14.7839 16.1552 16.1552 16.5874 16.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2718 -24.2718 -8.0437 -8.0437 -7.0249 -7.0249 -6.2591 -6.2591 -5.4510 -5.4510 6.8281 6.8281 7.3272 7.3272 7.4391 7.4391 13.0824 13.0824 15.0777 15.0777 16.6193 16.6193 18.3127 18.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -24.2657 -24.2657 -7.9188 -7.9188 -7.1217 -7.1217 -6.4050 -6.4050 -5.4240 -5.4240 6.8114 6.8114 7.4362 7.4362 7.5152 7.5152 13.9181 13.9181 13.9204 13.9204 16.4831 16.4831 18.9793 19.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -24.2833 -24.2833 -8.3266 -8.3266 -6.8975 -6.8975 -6.0470 -6.0470 -5.2222 -5.2222 6.4164 6.4164 7.0277 7.0277 7.3209 7.3209 14.0540 14.0540 14.8463 14.8463 16.9703 16.9703 17.1162 17.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -24.2857 -24.2857 -8.3905 -8.3905 -6.8316 -6.8316 -6.0303 -6.0303 -5.1807 -5.1807 6.3647 6.3647 7.0693 7.0693 7.1478 7.1478 14.2577 14.2577 14.6105 14.6105 17.1426 17.1426 17.3686 17.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -24.2776 -24.2776 -8.1812 -8.1812 -6.9742 -6.9742 -6.1744 -6.1744 -5.3072 -5.3072 6.5863 6.5863 7.1397 7.1397 7.4623 7.4623 14.0563 14.0563 14.2897 14.2897 16.7167 16.7167 17.7872 17.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -24.2718 -24.2718 -8.0437 -8.0437 -7.0249 -7.0249 -6.2591 -6.2591 -5.4510 -5.4510 6.8281 6.8281 7.3272 7.3272 7.4391 7.4391 13.0824 13.0824 15.0777 15.0777 16.6193 16.6193 18.3127 18.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -24.2694 -24.2694 -7.9816 -7.9816 -7.0838 -7.0838 -6.2051 -6.2051 -5.5667 -5.5667 6.9702 6.9702 7.3475 7.3475 7.4438 7.4438 12.7023 12.7023 15.7699 15.7699 16.5898 16.5898 18.0268 18.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.3008 ev ! total energy = -102.87208652 Ry Harris-Foulkes estimate = -102.87208652 Ry estimated scf accuracy < 5.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -16.47651193 Ry hartree contribution = 16.95743987 Ry xc contribution = -26.01557731 Ry ewald contribution = -77.33743714 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file SrO.save init_run : 0.96s CPU 1.03s WALL ( 1 calls) electrons : 27.92s CPU 29.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.36s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.50s CPU 24.41s WALL ( 20 calls) sum_band : 3.98s CPU 4.11s WALL ( 20 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 21 calls) v_h : 0.00s CPU 0.00s WALL ( 21 calls) v_xc : 0.04s CPU 0.04s WALL ( 21 calls) newd : 0.36s CPU 0.35s WALL ( 21 calls) mix_rho : 0.03s CPU 0.03s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 2665 calls) cegterg : 22.80s CPU 23.45s WALL ( 1300 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.38s WALL ( 1300 calls) addusdens : 0.17s CPU 0.17s WALL ( 20 calls) Called by *egterg: h_psi : 11.02s CPU 11.38s WALL ( 5081 calls) s_psi : 0.45s CPU 0.43s WALL ( 5081 calls) g_psi : 0.03s CPU 0.02s WALL ( 3716 calls) cdiaghg : 9.88s CPU 10.14s WALL ( 5016 calls) cegterg:over : 0.57s CPU 0.56s WALL ( 3716 calls) cegterg:upda : 0.44s CPU 0.45s WALL ( 3716 calls) cegterg:last : 0.16s CPU 0.19s WALL ( 1300 calls) cdiaghg:chol : 0.49s CPU 0.55s WALL ( 5016 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 5016 calls) cdiaghg:para : 0.71s CPU 0.74s WALL ( 10032 calls) Called by h_psi: h_psi:vloc : 9.95s CPU 10.32s WALL ( 5081 calls) h_psi:vnl : 1.06s CPU 1.03s WALL ( 5081 calls) add_vuspsi : 0.58s CPU 0.55s WALL ( 5081 calls) General routines calbec : 0.60s CPU 0.63s WALL ( 6381 calls) fft : 0.10s CPU 0.10s WALL ( 635 calls) ffts : 0.01s CPU 0.01s WALL ( 164 calls) fftw : 10.98s CPU 11.46s WALL ( 367584 calls) interpolate : 0.03s CPU 0.03s WALL ( 164 calls) Parallel routines fft_scatter : 6.96s CPU 7.20s WALL ( 368383 calls) PWSCF : 30.99s CPU 33.38s WALL This run was terminated on: 21: 3:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=