Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:51 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 28 28 8 614 614 100 Max 29 29 9 619 619 105 Sum 1039 1039 313 22227 22227 3695 bravais-lattice index = 14 lattice parameter (alat) = 6.8890 a.u. unit-cell volume = 231.1793 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.888975 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ti 12.00 47.86700 Ti( 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: 22227 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 160, 34) NL pseudopotentials 0.08 Mb ( 80, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 618) G-vector shells 0.00 Mb ( 208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 160, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.88806, renormalised to 26.00000 Starting wfc are 16 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.60E-04, avg # of iterations = 1.3 total cpu time spent up to now is 10.8 secs total energy = -212.92568482 Ry Harris-Foulkes estimate = -213.05618133 Ry estimated scf accuracy < 0.19761397 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.7 secs total energy = -212.93530049 Ry Harris-Foulkes estimate = -213.09486275 Ry estimated scf accuracy < 0.35769446 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-04, avg # of iterations = 2.3 total cpu time spent up to now is 18.1 secs total energy = -213.01348022 Ry Harris-Foulkes estimate = -213.01506283 Ry estimated scf accuracy < 0.00535320 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 3.8 total cpu time spent up to now is 21.8 secs total energy = -213.01514112 Ry Harris-Foulkes estimate = -213.01518464 Ry estimated scf accuracy < 0.00023994 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 2.2 total cpu time spent up to now is 25.1 secs total energy = -213.01516879 Ry Harris-Foulkes estimate = -213.01517614 Ry estimated scf accuracy < 0.00001729 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 2.8 total cpu time spent up to now is 28.4 secs total energy = -213.01517267 Ry Harris-Foulkes estimate = -213.01517272 Ry estimated scf accuracy < 0.00000045 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.8 total cpu time spent up to now is 32.1 secs total energy = -213.01517279 Ry Harris-Foulkes estimate = -213.01517280 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 2.8 total cpu time spent up to now is 35.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -46.4905 -46.4905 -23.1768 -23.1768 -22.5223 -22.5223 -22.5223 -22.5223 -15.5673 -15.5673 -14.2632 -14.2632 2.2569 2.2569 2.3022 2.3022 2.3022 2.3022 4.5951 4.5951 4.6646 4.6646 4.6646 4.6646 11.6546 11.6546 11.6546 11.6546 12.2514 12.2514 13.7779 13.7779 13.7779 13.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2764 PWs) bands (ev): -46.4891 -46.4891 -23.1867 -23.1867 -22.5419 -22.5419 -22.5247 -22.5247 -15.4849 -15.4849 -14.3171 -14.3171 2.3469 2.3469 2.3831 2.3831 2.4327 2.4327 4.3875 4.3875 4.5188 4.5188 4.5569 4.5569 11.7055 11.7055 11.7077 11.7077 12.6866 12.6866 13.6437 13.6437 13.7176 13.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2794 PWs) bands (ev): -46.4856 -46.4856 -23.2118 -23.2118 -22.5862 -22.5862 -22.5303 -22.5303 -15.2813 -15.2813 -14.4495 -14.4495 2.5663 2.5663 2.6004 2.6004 2.7609 2.7609 3.8818 3.8818 4.2445 4.2445 4.2876 4.2876 11.8047 11.8047 11.8120 11.8120 12.8779 12.8779 13.5858 13.5858 13.6036 13.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8080 0.8080 0.7114 0.7114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 2809 PWs) bands (ev): -46.4822 -46.4822 -23.2386 -23.2386 -22.6265 -22.6265 -22.5360 -22.5360 -15.0601 -15.0601 -14.5960 -14.5960 2.8416 2.8416 2.8758 2.8758 3.0794 3.0794 3.4500 3.4500 3.9318 3.9318 3.9766 3.9766 11.8658 11.8658 11.8778 11.8778 12.5724 12.5724 13.4792 13.4792 13.5015 13.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0452 0.0452 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2788 PWs) bands (ev): -46.4808 -46.4808 -23.2501 -23.2501 -22.6420 -22.6420 -22.5383 -22.5383 -14.9481 -14.9481 -14.6759 -14.6759 2.9997 2.9997 3.0336 3.0336 3.2247 3.2247 3.2696 3.2696 3.7619 3.7619 3.8085 3.8085 11.8783 11.8783 11.8921 11.8921 12.4642 12.4642 13.4442 13.4442 13.4682 13.4682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 2764 PWs) bands (ev): -46.4891 -46.4891 -23.1867 -23.1867 -22.5419 -22.5419 -22.5247 -22.5247 -15.4849 -15.4849 -14.3171 -14.3171 2.3469 2.3469 2.3831 2.3831 2.4327 2.4327 4.3875 4.3875 4.5188 4.5188 4.5569 4.5569 11.7055 11.7055 11.7077 11.7077 12.6866 12.6866 13.6437 13.6437 13.7176 13.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2766 PWs) bands (ev): -46.4886 -46.4886 -23.1900 -23.1900 -22.5459 -22.5459 -22.5281 -22.5281 -15.4575 -15.4575 -14.3343 -14.3343 2.3036 2.3036 2.3335 2.3335 2.6332 2.6332 4.0326 4.0326 4.6264 4.6264 4.6703 4.6703 11.7005 11.7005 11.7364 11.7364 12.8652 12.8652 13.6294 13.6294 13.6530 13.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2787 PWs) bands (ev): -46.4858 -46.4858 -23.2097 -23.2097 -22.5798 -22.5798 -22.5349 -22.5349 -15.2947 -15.2947 -14.4379 -14.4379 2.4130 2.4130 2.4418 2.4418 3.0421 3.0421 3.4691 3.4691 4.4935 4.4935 4.5545 4.5545 11.7493 11.7493 11.8368 11.8368 13.1129 13.1129 13.4834 13.4834 13.5325 13.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 2782 PWs) bands (ev): -46.4824 -46.4824 -23.2352 -23.2352 -22.6188 -22.6188 -22.5436 -22.5436 -15.0810 -15.0810 -14.5748 -14.5748 2.5898 2.5898 2.6448 2.6448 3.0079 3.0079 3.5169 3.5169 4.2077 4.2077 4.2865 4.2865 11.7968 11.7968 11.9165 11.9165 12.7105 12.7105 13.3608 13.3608 13.4319 13.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8828 0.8828 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 2798 PWs) bands (ev): -46.4803 -46.4803 -23.2510 -23.2510 -22.6407 -22.6407 -22.5494 -22.5494 -14.9258 -14.9258 -14.6814 -14.6814 2.5797 2.5797 2.8781 2.8781 2.9241 2.9241 3.8048 3.8048 3.9319 3.9319 4.0634 4.0634 11.8169 11.8169 11.9398 11.9398 12.4933 12.4933 13.2779 13.2779 13.4020 13.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6333 0.6333 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 2800 PWs) bands (ev): -46.4808 -46.4808 -23.2472 -23.2472 -22.6355 -22.6355 -22.5486 -22.5486 -14.9649 -14.9649 -14.6538 -14.6538 2.4621 2.4621 3.0344 3.0344 3.1205 3.1205 3.5802 3.5802 3.6688 3.6688 4.3196 4.3196 11.8165 11.8165 11.9287 11.9287 12.5429 12.5429 13.2540 13.2540 13.4399 13.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6392 0.6392 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 2795 PWs) bands (ev): -46.4835 -46.4835 -23.2264 -23.2264 -22.6058 -22.6058 -22.5412 -22.5412 -15.1539 -15.1539 -14.5287 -14.5287 2.3654 2.3654 2.8976 2.8976 3.1783 3.1783 3.4087 3.4087 3.8658 3.8658 4.5583 4.5583 11.8104 11.8104 11.8711 11.8711 12.8335 12.8335 13.2775 13.2775 13.5455 13.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7358 0.7358 0.0310 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 2790 PWs) bands (ev): -46.4870 -46.4870 -23.2015 -23.2015 -22.5668 -22.5668 -22.5312 -22.5312 -15.3623 -15.3623 -14.3960 -14.3960 2.3172 2.3172 2.5764 2.5764 2.7321 2.7321 3.9380 3.9380 4.2354 4.2354 4.6581 4.6581 11.7653 11.7653 11.7736 11.7736 13.0698 13.0698 13.4090 13.4090 13.6716 13.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.9764 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 2794 PWs) bands (ev): -46.4856 -46.4856 -23.2118 -23.2118 -22.5862 -22.5862 -22.5303 -22.5303 -15.2813 -15.2813 -14.4495 -14.4495 2.5663 2.5663 2.6004 2.6004 2.7609 2.7609 3.8818 3.8818 4.2445 4.2445 4.2876 4.2876 11.8047 11.8047 11.8120 11.8120 12.8779 12.8779 13.5858 13.5858 13.6036 13.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8079 0.8079 0.7113 0.7113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 2787 PWs) bands (ev): -46.4858 -46.4858 -23.2097 -23.2097 -22.5798 -22.5798 -22.5349 -22.5349 -15.2947 -15.2947 -14.4379 -14.4379 2.4130 2.4130 2.4418 2.4418 3.0421 3.0421 3.4691 3.4691 4.4935 4.4935 4.5545 4.5545 11.7493 11.7493 11.8368 11.8368 13.1129 13.1129 13.4834 13.4834 13.5325 13.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.2852 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 2826 PWs) bands (ev): -46.4840 -46.4840 -23.2227 -23.2227 -22.5990 -22.5990 -22.5420 -22.5420 -15.1881 -15.1881 -14.5002 -14.5002 2.4066 2.4066 2.4315 2.4315 2.8077 2.8077 3.5300 3.5300 4.6069 4.6069 4.6502 4.6502 11.6828 11.6828 11.9404 11.9404 13.1888 13.1888 13.3960 13.3960 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2797 PWs) bands (ev): -46.4812 -46.4812 -23.2425 -23.2425 -22.6269 -22.6269 -22.5527 -22.5527 -15.0190 -15.0190 -14.6017 -14.6017 2.2789 2.2789 2.5246 2.5246 2.5509 2.5509 4.0581 4.0581 4.4822 4.4822 4.5242 4.5242 11.6510 11.6510 12.0373 12.0373 12.8373 12.8373 13.1797 13.1797 13.3080 13.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2798 PWs) bands (ev): -46.4791 -46.4791 -23.2562 -23.2562 -22.6435 -22.6435 -22.5661 -22.5661 -14.8722 -14.8722 -14.6960 -14.6960 2.0365 2.0365 2.6023 2.6023 2.7662 2.7662 4.2006 4.2006 4.3171 4.3171 4.4692 4.4692 11.6668 11.6668 12.0702 12.0702 12.5555 12.5555 12.9877 12.9877 13.2778 13.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2796 PWs) bands (ev): -46.4790 -46.4790 -23.2563 -23.2563 -22.6424 -22.6424 -22.5714 -22.5714 -14.8466 -14.8466 -14.7180 -14.7180 2.0431 2.0431 2.6750 2.6750 3.0683 3.0683 3.7877 3.7877 4.0983 4.0983 4.6644 4.6644 11.6910 11.6910 12.0473 12.0473 12.5622 12.5622 12.8848 12.8848 13.3155 13.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 2778 PWs) bands (ev): -46.4808 -46.4808 -23.2443 -23.2443 -22.6270 -22.6270 -22.5609 -22.5609 -14.9796 -14.9796 -14.6338 -14.6338 2.1750 2.1750 2.9305 2.9305 3.3203 3.3203 3.4482 3.4482 3.7110 3.7110 4.6920 4.6920 11.7411 11.7411 11.9725 11.9725 12.8329 12.8329 12.8560 12.8560 13.4213 13.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 2795 PWs) bands (ev): -46.4835 -46.4835 -23.2264 -23.2264 -22.6057 -22.6057 -22.5412 -22.5412 -15.1539 -15.1539 -14.5287 -14.5287 2.3654 2.3654 2.8976 2.8976 3.1783 3.1783 3.4087 3.4087 3.8658 3.8658 4.5583 4.5583 11.8104 11.8104 11.8711 11.8711 12.8335 12.8335 13.2775 13.2775 13.5455 13.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7358 0.7358 0.0309 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 2809 PWs) bands (ev): -46.4822 -46.4822 -23.2386 -23.2386 -22.6265 -22.6265 -22.5360 -22.5360 -15.0601 -15.0601 -14.5960 -14.5960 2.8416 2.8416 2.8758 2.8758 3.0794 3.0794 3.4500 3.4500 3.9318 3.9318 3.9766 3.9766 11.8658 11.8658 11.8778 11.8778 12.5724 12.5724 13.4792 13.4792 13.5015 13.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0452 0.0452 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2782 PWs) bands (ev): -46.4824 -46.4824 -23.2352 -23.2352 -22.6188 -22.6188 -22.5436 -22.5436 -15.0810 -15.0810 -14.5748 -14.5748 2.5898 2.5898 2.6448 2.6448 3.0079 3.0079 3.5169 3.5169 4.2077 4.2077 4.2865 4.2865 11.7968 11.7968 11.9165 11.9165 12.7105 12.7105 13.3608 13.3608 13.4319 13.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8828 0.8828 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 2797 PWs) bands (ev): -46.4812 -46.4812 -23.2425 -23.2425 -22.6269 -22.6269 -22.5527 -22.5527 -15.0190 -15.0190 -14.6017 -14.6017 2.2789 2.2789 2.5246 2.5246 2.5509 2.5509 4.0581 4.0581 4.4822 4.4822 4.5242 4.5242 11.6510 11.6510 12.0373 12.0373 12.8373 12.8373 13.1797 13.1797 13.3080 13.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2802 PWs) bands (ev): -46.4794 -46.4794 -23.2566 -23.2566 -22.6472 -22.6472 -22.5558 -22.5558 -14.9114 -14.9114 -14.6588 -14.6588 1.7758 1.7758 2.5476 2.5476 2.5687 2.5687 4.5323 4.5323 4.5646 4.5646 4.5755 4.5755 11.5168 11.5168 12.1541 12.1541 12.5938 12.5938 13.1940 13.1940 13.2186 13.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2800 PWs) bands (ev): -46.4780 -46.4780 -23.2658 -23.2658 -22.6577 -22.6577 -22.5657 -22.5657 -14.8179 -14.8179 -14.7135 -14.7135 1.5654 1.5654 2.5912 2.5912 2.6656 2.6656 4.4139 4.4139 4.4781 4.4781 4.8989 4.8989 11.4999 11.4999 12.1956 12.1956 12.3955 12.3955 13.0368 13.0368 13.1744 13.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2810 PWs) bands (ev): -46.4778 -46.4778 -23.2642 -23.2642 -22.6524 -22.6524 -22.5773 -22.5773 -14.7696 -14.7696 -14.7585 -14.7585 1.6910 1.6910 2.5732 2.5732 2.8438 2.8438 4.1362 4.1362 4.3586 4.3586 4.9172 4.9172 11.5829 11.5829 12.1546 12.1546 12.4496 12.4496 12.8211 12.8211 13.2097 13.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2796 PWs) bands (ev): -46.4790 -46.4790 -23.2563 -23.2563 -22.6424 -22.6424 -22.5714 -22.5714 -14.8466 -14.8466 -14.7180 -14.7180 2.0431 2.0431 2.6750 2.6750 3.0683 3.0683 3.7877 3.7877 4.0983 4.0983 4.6644 4.6644 11.6910 11.6910 12.0473 12.0473 12.5622 12.5622 12.8847 12.8847 13.3155 13.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 2800 PWs) bands (ev): -46.4808 -46.4808 -23.2472 -23.2472 -22.6355 -22.6355 -22.5486 -22.5486 -14.9649 -14.9649 -14.6538 -14.6538 2.4621 2.4621 3.0344 3.0344 3.1205 3.1205 3.5802 3.5802 3.6688 3.6688 4.3196 4.3196 11.8165 11.8165 11.9287 11.9287 12.5430 12.5430 13.2540 13.2540 13.4399 13.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6391 0.6391 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2788 PWs) bands (ev): -46.4808 -46.4808 -23.2501 -23.2501 -22.6420 -22.6420 -22.5383 -22.5383 -14.9481 -14.9481 -14.6759 -14.6759 2.9997 2.9997 3.0336 3.0336 3.2247 3.2247 3.2696 3.2696 3.7619 3.7619 3.8085 3.8085 11.8783 11.8783 11.8921 11.8921 12.4643 12.4643 13.4442 13.4442 13.4682 13.4682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 2798 PWs) bands (ev): -46.4803 -46.4803 -23.2510 -23.2510 -22.6407 -22.6407 -22.5494 -22.5494 -14.9258 -14.9258 -14.6814 -14.6814 2.5797 2.5797 2.8781 2.8781 2.9241 2.9241 3.8048 3.8048 3.9319 3.9319 4.0634 4.0634 11.8169 11.8169 11.9398 11.9398 12.4934 12.4934 13.2779 13.2779 13.4020 13.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6332 0.6332 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 2798 PWs) bands (ev): -46.4791 -46.4791 -23.2562 -23.2562 -22.6435 -22.6435 -22.5662 -22.5662 -14.8722 -14.8722 -14.6960 -14.6960 2.0365 2.0365 2.6023 2.6023 2.7662 2.7662 4.2006 4.2006 4.3171 4.3171 4.4692 4.4692 11.6668 11.6668 12.0702 12.0702 12.5555 12.5555 12.9877 12.9877 13.2778 13.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2800 PWs) bands (ev): -46.4780 -46.4780 -23.2658 -23.2658 -22.6577 -22.6577 -22.5657 -22.5657 -14.8179 -14.8179 -14.7135 -14.7135 1.5654 1.5654 2.5912 2.5912 2.6656 2.6656 4.4139 4.4139 4.4781 4.4781 4.8989 4.8989 11.5000 11.5000 12.1956 12.1956 12.3955 12.3955 13.0367 13.0367 13.1744 13.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2778 PWs) bands (ev): -46.4775 -46.4775 -23.2710 -23.2710 -22.6659 -22.6659 -22.5616 -22.5616 -14.7942 -14.7942 -14.7225 -14.7225 1.3840 1.3840 2.6210 2.6210 2.6407 2.6407 4.4809 4.4809 4.5220 4.5220 5.0600 5.0600 11.4154 11.4154 12.2365 12.2365 12.2867 12.2867 13.1249 13.1249 13.1512 13.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2787 PWs) bands (ev): -46.4858 -46.4858 -23.2097 -23.2097 -22.5798 -22.5798 -22.5349 -22.5349 -15.2947 -15.2947 -14.4379 -14.4379 2.4130 2.4130 2.4418 2.4418 3.0421 3.0421 3.4691 3.4691 4.4935 4.4935 4.5545 4.5545 11.7493 11.7493 11.8368 11.8368 13.1129 13.1129 13.4834 13.4834 13.5325 13.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.2852 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2790 PWs) bands (ev): -46.4870 -46.4870 -23.2015 -23.2015 -22.5668 -22.5668 -22.5312 -22.5312 -15.3623 -15.3623 -14.3960 -14.3960 2.3172 2.3172 2.5764 2.5764 2.7321 2.7321 3.9380 3.9380 4.2354 4.2354 4.6581 4.6581 11.7653 11.7653 11.7736 11.7736 13.0698 13.0698 13.4090 13.4090 13.6716 13.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.9764 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 2801 PWs) bands (ev): -46.4831 -46.4831 -23.2292 -23.2292 -22.6077 -22.6077 -22.5469 -22.5469 -15.1281 -15.1281 -14.5402 -14.5402 2.3334 2.3334 2.7071 2.7071 2.9076 2.9076 3.5417 3.5417 4.2006 4.2006 4.6508 4.6508 11.7459 11.7459 11.9276 11.9276 13.0526 13.0526 13.0814 13.0814 13.4651 13.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 2792 PWs) bands (ev): -46.4803 -46.4803 -23.2482 -23.2482 -22.6330 -22.6330 -22.5608 -22.5608 -14.9483 -14.9483 -14.6523 -14.6523 2.2900 2.2900 2.5344 2.5344 3.0500 3.0500 3.8336 3.8336 4.0314 4.0314 4.5688 4.5688 11.7389 11.7389 11.9892 11.9892 12.6692 12.6692 13.0201 13.0201 13.3577 13.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 2784 PWs) bands (ev): -46.4791 -46.4791 -23.2559 -23.2559 -22.6430 -22.6430 -22.5669 -22.5669 -14.8538 -14.8538 -14.7176 -14.7176 2.2731 2.2731 2.4119 2.4119 3.2721 3.2721 3.6125 3.6125 4.3631 4.3631 4.3718 4.3718 11.7412 11.7412 12.0091 12.0091 12.5149 12.5149 12.9987 12.9987 13.3169 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 2782 PWs) bands (ev): -46.4824 -46.4824 -23.2352 -23.2352 -22.6188 -22.6188 -22.5436 -22.5436 -15.0810 -15.0810 -14.5748 -14.5748 2.5898 2.5898 2.6448 2.6448 3.0079 3.0079 3.5169 3.5169 4.2077 4.2077 4.2865 4.2865 11.7968 11.7968 11.9165 11.9165 12.7105 12.7105 13.3608 13.3608 13.4319 13.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8828 0.8828 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 2795 PWs) bands (ev): -46.4835 -46.4835 -23.2264 -23.2264 -22.6057 -22.6057 -22.5413 -22.5413 -15.1539 -15.1539 -14.5287 -14.5287 2.3654 2.3654 2.8976 2.8976 3.1783 3.1783 3.4087 3.4087 3.8658 3.8658 4.5583 4.5583 11.8104 11.8104 11.8711 11.8711 12.8335 12.8335 13.2775 13.2775 13.5455 13.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7357 0.7357 0.0309 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 2801 PWs) bands (ev): -46.4831 -46.4831 -23.2292 -23.2292 -22.6077 -22.6077 -22.5469 -22.5469 -15.1281 -15.1281 -14.5402 -14.5402 2.3334 2.3334 2.7071 2.7071 2.9076 2.9076 3.5417 3.5417 4.2006 4.2006 4.6508 4.6508 11.7459 11.7459 11.9276 11.9276 13.0526 13.0526 13.0814 13.0814 13.4651 13.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 2797 PWs) bands (ev): -46.4812 -46.4812 -23.2425 -23.2425 -22.6269 -22.6269 -22.5527 -22.5527 -15.0190 -15.0190 -14.6017 -14.6017 2.2789 2.2789 2.5246 2.5246 2.5509 2.5509 4.0581 4.0581 4.4822 4.4822 4.5242 4.5242 11.6510 11.6510 12.0373 12.0373 12.8373 12.8373 13.1797 13.1797 13.3080 13.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2794 PWs) bands (ev): -46.4792 -46.4792 -23.2565 -23.2565 -22.6440 -22.6440 -22.5654 -22.5654 -14.8868 -14.8868 -14.6781 -14.6781 1.9175 1.9175 2.4041 2.4041 2.8225 2.8225 4.2107 4.2107 4.4987 4.4987 4.6281 4.6281 11.6106 11.6106 12.1057 12.1057 12.6075 12.6075 12.9846 12.9846 13.2314 13.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2795 PWs) bands (ev): -46.4780 -46.4780 -23.2623 -23.2623 -22.6481 -22.6481 -22.5796 -22.5796 -14.7956 -14.7956 -14.7384 -14.7384 1.8551 1.8551 2.2890 2.2890 3.1282 3.1282 3.8764 3.8764 4.5267 4.5267 4.8116 4.8116 11.6482 11.6482 12.1101 12.1101 12.5087 12.5087 12.7849 12.7849 13.2033 13.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2798 PWs) bands (ev): -46.4785 -46.4785 -23.2585 -23.2585 -22.6426 -22.6426 -22.5791 -22.5791 -14.8256 -14.8256 -14.7233 -14.7233 2.0337 2.0337 2.2810 2.2810 3.4528 3.4528 3.4887 3.4887 4.3950 4.3950 4.7607 4.7607 11.6874 11.6874 12.0629 12.0629 12.6715 12.6715 12.6826 12.6826 13.2524 13.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2792 PWs) bands (ev): -46.4803 -46.4803 -23.2482 -23.2482 -22.6330 -22.6330 -22.5608 -22.5608 -14.9483 -14.9483 -14.6523 -14.6523 2.2900 2.2900 2.5344 2.5344 3.0499 3.0499 3.8336 3.8336 4.0314 4.0314 4.5688 4.5688 11.7389 11.7389 11.9892 11.9892 12.6692 12.6692 13.0201 13.0201 13.3577 13.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 2798 PWs) bands (ev): -46.4803 -46.4803 -23.2510 -23.2510 -22.6407 -22.6407 -22.5494 -22.5494 -14.9258 -14.9258 -14.6814 -14.6814 2.5797 2.5797 2.8781 2.8781 2.9241 2.9241 3.8048 3.8048 3.9319 3.9319 4.0634 4.0634 11.8169 11.8169 11.9398 11.9398 12.4934 12.4934 13.2779 13.2779 13.4020 13.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6331 0.6331 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 2800 PWs) bands (ev): -46.4808 -46.4808 -23.2472 -23.2472 -22.6355 -22.6355 -22.5486 -22.5486 -14.9649 -14.9649 -14.6538 -14.6538 2.4621 2.4621 3.0344 3.0344 3.1205 3.1205 3.5802 3.5802 3.6688 3.6688 4.3196 4.3196 11.8165 11.8165 11.9287 11.9287 12.5430 12.5430 13.2540 13.2540 13.4399 13.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6390 0.6390 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 2792 PWs) bands (ev): -46.4803 -46.4803 -23.2482 -23.2482 -22.6330 -22.6330 -22.5608 -22.5608 -14.9483 -14.9483 -14.6523 -14.6523 2.2900 2.2900 2.5344 2.5344 3.0499 3.0499 3.8336 3.8336 4.0314 4.0314 4.5688 4.5688 11.7389 11.7389 11.9892 11.9892 12.6692 12.6692 13.0201 13.0201 13.3577 13.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 2794 PWs) bands (ev): -46.4792 -46.4792 -23.2565 -23.2565 -22.6440 -22.6440 -22.5654 -22.5654 -14.8868 -14.8868 -14.6781 -14.6781 1.9175 1.9175 2.4041 2.4041 2.8225 2.8225 4.2107 4.2107 4.4987 4.4987 4.6281 4.6281 11.6106 11.6106 12.1057 12.1057 12.6075 12.6075 12.9846 12.9846 13.2314 13.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2800 PWs) bands (ev): -46.4780 -46.4780 -23.2658 -23.2658 -22.6577 -22.6577 -22.5657 -22.5657 -14.8179 -14.8179 -14.7135 -14.7135 1.5654 1.5654 2.5912 2.5912 2.6656 2.6656 4.4139 4.4139 4.4781 4.4781 4.8989 4.8989 11.5000 11.5000 12.1956 12.1956 12.3955 12.3955 13.0368 13.0368 13.1744 13.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2802 PWs) bands (ev): -46.4775 -46.4775 -23.2676 -23.2676 -22.6582 -22.6582 -22.5735 -22.5735 -14.7846 -14.7846 -14.7334 -14.7334 1.5504 1.5504 2.4292 2.4292 2.8824 2.8824 4.2005 4.2005 4.5462 4.5462 5.0096 5.0096 11.5330 11.5330 12.1934 12.1934 12.3529 12.3529 12.9292 12.9292 13.1506 13.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2795 PWs) bands (ev): -46.4780 -46.4780 -23.2623 -23.2623 -22.6481 -22.6481 -22.5796 -22.5796 -14.7956 -14.7956 -14.7384 -14.7384 1.8551 1.8551 2.2890 2.2890 3.1282 3.1282 3.8764 3.8764 4.5267 4.5267 4.8116 4.8116 11.6482 11.6482 12.1101 12.1101 12.5087 12.5087 12.7848 12.7848 13.2033 13.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2784 PWs) bands (ev): -46.4791 -46.4791 -23.2559 -23.2559 -22.6430 -22.6430 -22.5669 -22.5669 -14.8538 -14.8538 -14.7176 -14.7176 2.2731 2.2731 2.4119 2.4119 3.2721 3.2721 3.6125 3.6125 4.3631 4.3631 4.3718 4.3718 11.7412 11.7412 12.0091 12.0091 12.5150 12.5150 12.9987 12.9987 13.3169 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 2798 PWs) bands (ev): -46.4791 -46.4791 -23.2562 -23.2562 -22.6435 -22.6435 -22.5662 -22.5662 -14.8722 -14.8722 -14.6960 -14.6960 2.0365 2.0365 2.6023 2.6023 2.7662 2.7662 4.2006 4.2006 4.3171 4.3171 4.4692 4.4692 11.6668 11.6668 12.0702 12.0702 12.5555 12.5555 12.9877 12.9877 13.2778 13.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2792 PWs) bands (ev): -46.4803 -46.4803 -23.2482 -23.2482 -22.6330 -22.6330 -22.5608 -22.5608 -14.9483 -14.9483 -14.6523 -14.6523 2.2900 2.2900 2.5344 2.5344 3.0499 3.0499 3.8336 3.8336 4.0314 4.0314 4.5688 4.5688 11.7389 11.7389 11.9892 11.9892 12.6692 12.6692 13.0201 13.0201 13.3577 13.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 2778 PWs) bands (ev): -46.4808 -46.4808 -23.2443 -23.2443 -22.6270 -22.6270 -22.5609 -22.5609 -14.9796 -14.9796 -14.6338 -14.6338 2.1750 2.1750 2.9305 2.9305 3.3203 3.3203 3.4482 3.4482 3.7110 3.7110 4.6920 4.6920 11.7411 11.7411 11.9725 11.9725 12.8329 12.8329 12.8560 12.8560 13.4213 13.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 2795 PWs) bands (ev): -46.4780 -46.4780 -23.2623 -23.2623 -22.6481 -22.6481 -22.5796 -22.5796 -14.7956 -14.7956 -14.7384 -14.7384 1.8551 1.8551 2.2890 2.2890 3.1282 3.1282 3.8764 3.8764 4.5267 4.5267 4.8116 4.8116 11.6482 11.6482 12.1101 12.1101 12.5087 12.5087 12.7849 12.7849 13.2033 13.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2780 PWs) bands (ev): -46.4775 -46.4775 -23.2643 -23.2643 -22.6474 -22.6474 -22.5885 -22.5885 -14.7652 -14.7652 -14.7541 -14.7541 1.9614 1.9614 1.9840 1.9840 3.5139 3.5139 3.5215 3.5215 4.6012 4.6012 4.9471 4.9471 11.6824 11.6824 12.1116 12.1116 12.5725 12.5725 12.5900 12.5900 13.1620 13.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2796 PWs) bands (ev): -46.4790 -46.4790 -23.2563 -23.2563 -22.6424 -22.6424 -22.5714 -22.5714 -14.8466 -14.8466 -14.7180 -14.7180 2.0431 2.0431 2.6750 2.6750 3.0683 3.0683 3.7877 3.7877 4.0983 4.0983 4.6644 4.6644 11.6910 11.6910 12.0473 12.0473 12.5622 12.5622 12.8848 12.8848 13.3155 13.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 2784 PWs) bands (ev): -46.4791 -46.4791 -23.2559 -23.2559 -22.6430 -22.6430 -22.5669 -22.5669 -14.8538 -14.8538 -14.7176 -14.7176 2.2731 2.2731 2.4119 2.4119 3.2721 3.2721 3.6125 3.6125 4.3631 4.3631 4.3718 4.3718 11.7412 11.7412 12.0091 12.0091 12.5150 12.5150 12.9987 12.9987 13.3169 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 2798 PWs) bands (ev): -46.4785 -46.4785 -23.2585 -23.2585 -22.6426 -22.6426 -22.5791 -22.5791 -14.8256 -14.8256 -14.7233 -14.7233 2.0337 2.0337 2.2810 2.2810 3.4528 3.4528 3.4887 3.4887 4.3950 4.3950 4.7607 4.7607 11.6874 11.6874 12.0629 12.0629 12.6715 12.6715 12.6826 12.6826 13.2523 13.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2795 PWs) bands (ev): -46.4780 -46.4780 -23.2623 -23.2623 -22.6481 -22.6481 -22.5796 -22.5796 -14.7956 -14.7956 -14.7384 -14.7384 1.8551 1.8551 2.2890 2.2890 3.1282 3.1282 3.8764 3.8764 4.5267 4.5267 4.8116 4.8116 11.6482 11.6482 12.1101 12.1101 12.5087 12.5087 12.7849 12.7849 13.2033 13.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2810 PWs) bands (ev): -46.4778 -46.4778 -23.2642 -23.2642 -22.6524 -22.6524 -22.5773 -22.5773 -14.7696 -14.7696 -14.7585 -14.7585 1.6910 1.6910 2.5732 2.5732 2.8438 2.8438 4.1362 4.1362 4.3586 4.3586 4.9172 4.9172 11.5829 11.5829 12.1546 12.1546 12.4496 12.4496 12.8211 12.8211 13.2097 13.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.8243 ev ! total energy = -213.01517280 Ry Harris-Foulkes estimate = -213.01517280 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.43729438 Ry hartree contribution = 53.58754112 Ry xc contribution = -33.65969877 Ry ewald contribution = -152.50537587 Ry smearing contrib. (-TS) = -0.00034490 Ry convergence has been achieved in 8 iterations Writing output data file TiF2.save init_run : 0.97s CPU 1.06s WALL ( 1 calls) electrons : 32.35s CPU 34.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.96s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.64s CPU 30.10s WALL ( 9 calls) sum_band : 3.58s CPU 3.69s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.10s CPU 0.10s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 1235 calls) cegterg : 27.94s CPU 28.44s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.09s WALL ( 585 calls) addusdens : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 19.09s CPU 19.73s WALL ( 2561 calls) s_psi : 0.22s CPU 0.23s WALL ( 2561 calls) g_psi : 0.02s CPU 0.04s WALL ( 1911 calls) cdiaghg : 7.56s CPU 7.35s WALL ( 2431 calls) cegterg:over : 0.64s CPU 0.65s WALL ( 1911 calls) cegterg:upda : 0.45s CPU 0.48s WALL ( 1911 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 650 calls) cdiaghg:chol : 0.39s CPU 0.39s WALL ( 2431 calls) cdiaghg:inve : 0.11s CPU 0.13s WALL ( 2431 calls) cdiaghg:para : 0.49s CPU 0.49s WALL ( 4862 calls) Called by h_psi: h_psi:vloc : 17.98s CPU 18.54s WALL ( 2561 calls) h_psi:vnl : 1.09s CPU 1.16s WALL ( 2561 calls) add_vuspsi : 0.52s CPU 0.55s WALL ( 2561 calls) General routines calbec : 0.76s CPU 0.79s WALL ( 3146 calls) fft : 0.03s CPU 0.03s WALL ( 173 calls) fftw : 20.03s CPU 20.62s WALL ( 269424 calls) Parallel routines fft_scatter : 7.20s CPU 7.53s WALL ( 269597 calls) PWSCF : 35.16s CPU 40.42s WALL This run was terminated on: 17:58:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=