Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3: 4 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 19 19 5 675 657 103 Max 20 20 6 682 673 114 Sum 691 685 199 24407 23969 3887 bravais-lattice index = 14 lattice parameter (alat) = 5.5923 a.u. unit-cell volume = 247.9903 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 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)= 5.592266 celldm(2)= 1.000000 celldm(3)= 1.637347 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.637347 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610744 ) 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 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 O 6.00 15.99940 O( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1221488), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2442977), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1221488), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2442977), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1221488), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2442977), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1221488), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2442977), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1221488), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2442977), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1221488), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2442977), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1221488), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2442977), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1221488), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2442977), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1221488), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2442977), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1221488), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2442977), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1221488), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2442977), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1221488), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2442977), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1221488), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2442977), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1221488), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2442977), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1221488), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2442977), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1221488), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2442977), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1221488), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2442977), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1221488), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2442977), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1221488), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2442977), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 24407 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 23969 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 186, 38) NL pseudopotentials 0.12 Mb ( 93, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 679) G-vector shells 0.00 Mb ( 349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 186, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 82, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.77613, renormalised to 30.00000 Starting wfc are 8 randomized atomic wfcs + 30 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 8.5 secs total energy = -263.19387465 Ry Harris-Foulkes estimate = -263.52447354 Ry estimated scf accuracy < 0.44418198 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 5.6 total cpu time spent up to now is 12.6 secs total energy = -263.17062421 Ry Harris-Foulkes estimate = -263.62298451 Ry estimated scf accuracy < 1.07832995 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 5.0 total cpu time spent up to now is 15.6 secs total energy = -263.40260537 Ry Harris-Foulkes estimate = -263.43613435 Ry estimated scf accuracy < 0.08958861 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.6 total cpu time spent up to now is 17.7 secs total energy = -263.41160538 Ry Harris-Foulkes estimate = -263.41462689 Ry estimated scf accuracy < 0.00827219 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 6.7 total cpu time spent up to now is 21.7 secs total energy = -263.41638738 Ry Harris-Foulkes estimate = -263.41690532 Ry estimated scf accuracy < 0.00199007 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-06, avg # of iterations = 1.6 total cpu time spent up to now is 23.4 secs total energy = -263.41620795 Ry Harris-Foulkes estimate = -263.41647771 Ry estimated scf accuracy < 0.00069738 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 5.2 total cpu time spent up to now is 26.4 secs total energy = -263.41649316 Ry Harris-Foulkes estimate = -263.41654464 Ry estimated scf accuracy < 0.00018128 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-07, avg # of iterations = 1.7 total cpu time spent up to now is 28.2 secs total energy = -263.41647740 Ry Harris-Foulkes estimate = -263.41650108 Ry estimated scf accuracy < 0.00005927 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 5.0 total cpu time spent up to now is 31.1 secs total energy = -263.41650515 Ry Harris-Foulkes estimate = -263.41651053 Ry estimated scf accuracy < 0.00002017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 1.1 total cpu time spent up to now is 32.8 secs total energy = -263.41650351 Ry Harris-Foulkes estimate = -263.41650587 Ry estimated scf accuracy < 0.00000743 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 5.0 total cpu time spent up to now is 35.6 secs total energy = -263.41650633 Ry Harris-Foulkes estimate = -263.41650640 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.03E-09, avg # of iterations = 3.2 total cpu time spent up to now is 37.8 secs total energy = -263.41650635 Ry Harris-Foulkes estimate = -263.41650637 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 1.1 total cpu time spent up to now is 39.4 secs total energy = -263.41650637 Ry Harris-Foulkes estimate = -263.41650636 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 41.1 secs total energy = -263.41650625 Ry Harris-Foulkes estimate = -263.41650637 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.2 total cpu time spent up to now is 43.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2997 PWs) bands (ev): -41.9183 -41.9183 -41.8079 -41.8079 -18.7110 -18.7110 -18.3010 -18.3010 -17.9857 -17.9857 -17.7048 -17.7048 -17.6377 -17.6377 -17.6319 -17.6319 -5.8567 -5.8567 7.5993 7.5993 9.2117 9.2117 9.2326 9.2326 11.5774 11.5774 15.2374 15.2374 15.4287 15.4287 15.8786 15.8786 15.9113 15.9113 16.4393 16.4393 16.4548 16.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1221 ( 2948 PWs) bands (ev): -41.9086 -41.9086 -41.8177 -41.8177 -18.6626 -18.6626 -18.3290 -18.3290 -17.9648 -17.9648 -17.6995 -17.6995 -17.6854 -17.6854 -17.6372 -17.6372 -5.8392 -5.8392 7.4547 7.4547 9.1922 9.1922 9.2127 9.2127 12.0146 12.0146 14.6997 14.6997 15.7194 15.7194 15.7517 15.7517 15.9445 15.9445 16.4821 16.4821 16.4895 16.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2443 ( 2972 PWs) bands (ev): -41.8852 -41.8852 -41.8415 -41.8415 -18.5432 -18.5432 -18.4137 -18.4137 -17.9007 -17.9007 -17.7945 -17.7945 -17.6881 -17.6881 -17.6487 -17.6487 -5.8107 -5.8107 7.2499 7.2499 9.1612 9.1612 9.1812 9.1812 12.9979 12.9979 14.0149 14.0149 15.5005 15.5005 15.5286 15.5286 16.3734 16.3734 17.0661 17.0661 17.0773 17.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2970 PWs) bands (ev): -41.9071 -41.9071 -41.8027 -41.8027 -18.6950 -18.6950 -18.3302 -18.3302 -18.0050 -18.0050 -17.7397 -17.7397 -17.6799 -17.6799 -17.6428 -17.6428 -5.7996 -5.7996 7.7283 7.7283 8.7904 8.7904 9.1797 9.1797 11.9820 11.9820 14.5975 14.5975 15.5043 15.5043 16.0045 16.0045 16.0481 16.0482 16.2246 16.2246 16.4696 16.4698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1221 ( 2962 PWs) bands (ev): -41.8979 -41.8979 -41.8120 -41.8120 -18.6526 -18.6526 -18.3565 -18.3565 -17.9830 -17.9830 -17.7436 -17.7436 -17.7065 -17.7065 -17.6558 -17.6558 -5.7855 -5.7855 7.5996 7.5996 8.8265 8.8265 9.1454 9.1454 12.3426 12.3426 14.3794 14.3794 15.5034 15.5034 15.8818 15.8818 15.9698 15.9698 16.6740 16.6740 16.7057 16.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2443 ( 2976 PWs) bands (ev): -41.8758 -41.8758 -41.8344 -41.8344 -18.5499 -18.5499 -18.4330 -18.4330 -17.9189 -17.9189 -17.8184 -17.8184 -17.7094 -17.7094 -17.6765 -17.6765 -5.7642 -5.7642 7.4254 7.4254 8.8652 8.8652 9.1287 9.1287 13.0573 13.0573 14.0009 14.0009 15.1599 15.1599 15.7553 15.7553 16.4873 16.4873 16.8540 16.8541 17.1113 17.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0000 ( 2992 PWs) bands (ev): -41.8778 -41.8778 -41.7903 -41.7903 -18.6635 -18.6635 -18.4155 -18.4155 -18.0485 -18.0485 -17.8124 -17.8124 -17.7863 -17.7863 -17.6661 -17.6661 -5.6624 -5.6624 8.0014 8.0014 8.0345 8.0345 9.0615 9.0615 12.6630 12.6630 13.9973 13.9973 15.0473 15.0473 16.1883 16.1883 16.2574 16.2574 16.7342 16.7342 16.7601 16.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.1221 ( 2992 PWs) bands (ev): -41.8701 -41.8701 -41.7981 -41.7981 -18.6352 -18.6352 -18.4383 -18.4383 -18.0251 -18.0251 -17.8335 -17.8335 -17.7846 -17.7846 -17.6787 -17.6787 -5.6535 -5.6535 7.8792 7.8792 8.0878 8.0878 9.0318 9.0318 12.9939 12.9939 13.8540 13.8540 15.0787 15.0787 16.2233 16.2233 16.4935 16.4935 16.7953 16.7953 16.8830 16.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.2443 ( 2987 PWs) bands (ev): -41.8516 -41.8516 -41.8169 -41.8169 -18.5763 -18.5763 -18.4937 -18.4937 -17.9661 -17.9661 -17.8830 -17.8830 -17.7643 -17.7643 -17.7152 -17.7152 -5.6475 -5.6475 7.8015 7.8015 8.1658 8.1658 9.0369 9.0369 13.1991 13.1991 13.9802 13.9802 14.7867 14.7867 16.3218 16.3218 16.4679 16.4679 16.5995 16.5995 17.2737 17.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 3000 PWs) bands (ev): -41.8418 -41.8418 -41.7788 -41.7788 -18.6509 -18.6509 -18.5332 -18.5332 -18.0709 -18.0709 -17.9024 -17.9024 -17.8650 -17.8650 -17.7013 -17.7013 -5.5192 -5.5192 7.3920 7.3920 8.2371 8.2371 8.9147 8.9147 12.9444 12.9444 13.8657 13.8657 14.7522 14.7522 16.4274 16.4274 16.5901 16.5901 17.3073 17.3073 17.5051 17.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1221 ( 2992 PWs) bands (ev): -41.8362 -41.8362 -41.7845 -41.7845 -18.6356 -18.6356 -18.5549 -18.5549 -18.0524 -18.0524 -17.9275 -17.9275 -17.8461 -17.8461 -17.7079 -17.7079 -5.5138 -5.5138 7.3599 7.3599 8.1977 8.1977 8.9050 8.9050 13.1717 13.1717 13.8491 13.8491 14.8683 14.8683 16.4754 16.4754 16.9325 16.9325 17.0098 17.0098 17.5069 17.5069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2443 ( 2993 PWs) bands (ev): -41.8229 -41.8229 -41.7978 -41.7978 -18.6253 -18.6253 -18.5850 -18.5850 -18.0135 -18.0135 -17.9538 -17.9538 -17.8061 -17.8061 -17.7397 -17.7397 -5.5190 -5.5190 7.4329 7.4329 8.1627 8.1627 8.9312 8.9312 13.5648 13.5648 13.7119 13.7119 14.7767 14.7767 15.9191 15.9191 16.6783 16.6783 17.0740 17.0740 17.4948 17.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 2998 PWs) bands (ev): -41.8146 -41.8146 -41.7749 -41.7749 -18.6582 -18.6582 -18.6229 -18.6229 -18.0495 -18.0495 -17.9782 -17.9782 -17.8947 -17.8947 -17.7315 -17.7315 -5.4330 -5.4330 7.0509 7.0509 8.3242 8.3242 8.8144 8.8144 12.8001 12.8001 14.0308 14.0308 14.7809 14.7809 16.4120 16.4120 17.0389 17.0389 18.0290 18.0294 18.0367 18.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.1221 ( 3008 PWs) bands (ev): -41.8110 -41.8110 -41.7784 -41.7784 -18.6578 -18.6578 -18.6384 -18.6384 -18.0444 -18.0444 -17.9904 -17.9904 -17.8681 -17.8681 -17.7346 -17.7346 -5.4328 -5.4328 7.0282 7.0282 8.3059 8.3059 8.8272 8.8272 13.0040 13.0040 14.1039 14.1039 14.7836 14.7836 16.1454 16.1454 16.9630 16.9630 17.8232 17.8232 17.9084 17.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.2443 ( 2992 PWs) bands (ev): -41.8027 -41.8027 -41.7867 -41.7867 -18.6774 -18.6774 -18.6483 -18.6483 -18.0346 -18.0346 -17.9987 -17.9987 -17.8147 -17.8147 -17.7570 -17.7570 -5.4398 -5.4398 7.0484 7.0484 8.2920 8.2920 8.8639 8.8639 13.5318 13.5318 14.0284 14.0284 14.7229 14.7229 15.4241 15.4241 16.5534 16.5534 17.8554 17.8554 17.9173 17.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2970 PWs) bands (ev): -41.8869 -41.8869 -41.7939 -41.7939 -18.6713 -18.6713 -18.3870 -18.3870 -18.0356 -18.0356 -17.7964 -17.7964 -17.7505 -17.7505 -17.6620 -17.6620 -5.7028 -5.7028 7.9331 7.9331 8.2536 8.2536 9.0697 9.0697 12.4992 12.4992 14.1152 14.1152 15.2071 15.2071 16.0615 16.0615 16.0952 16.0952 16.6268 16.6268 16.8712 16.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1221 ( 2986 PWs) bands (ev): -41.8787 -41.8787 -41.8022 -41.8022 -18.6419 -18.6419 -18.4094 -18.4094 -18.0126 -18.0126 -17.8023 -17.8023 -17.7625 -17.7625 -17.6771 -17.6771 -5.6958 -5.6958 7.8341 7.8341 8.3312 8.3312 9.0508 9.0508 12.6848 12.6848 14.0988 14.0988 15.3356 15.3356 15.6308 15.6308 16.2637 16.2637 16.7307 16.7307 16.9110 16.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0724 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2443 ( 3000 PWs) bands (ev): -41.8590 -41.8590 -41.8221 -41.8221 -18.5704 -18.5704 -18.4695 -18.4695 -17.9537 -17.9537 -17.8563 -17.8563 -17.7516 -17.7516 -17.7092 -17.7092 -5.6843 -5.6843 7.7162 7.7162 8.4136 8.4136 9.0261 9.0261 13.0373 13.0373 14.1584 14.1584 14.8486 14.8486 15.9416 15.9416 16.2967 16.2967 16.8093 16.8093 16.9932 16.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2989 PWs) bands (ev): -41.8541 -41.8541 -41.7821 -41.7821 -18.6500 -18.6500 -18.4867 -18.4867 -18.0636 -18.0636 -17.8800 -17.8800 -17.8386 -17.8386 -17.6990 -17.6990 -5.5647 -5.5647 7.6595 7.6595 8.1787 8.1787 8.8762 8.8762 13.0145 13.0145 13.8063 13.8063 14.7256 14.7256 16.2790 16.2790 16.5273 16.5273 17.0353 17.0353 17.3801 17.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1221 ( 3003 PWs) bands (ev): -41.8477 -41.8477 -41.7885 -41.7885 -18.6347 -18.6347 -18.5056 -18.5056 -18.0434 -18.0434 -17.8947 -17.8947 -17.8334 -17.8334 -17.7071 -17.7071 -5.5606 -5.5606 7.6689 7.6689 8.1409 8.1409 8.8463 8.8463 13.2522 13.2522 13.7527 13.7527 14.8555 14.8555 16.1549 16.1549 16.6699 16.6699 16.8496 16.8496 17.5072 17.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2443 ( 2995 PWs) bands (ev): -41.8325 -41.8325 -41.8038 -41.8038 -18.6077 -18.6077 -18.5431 -18.5431 -18.0023 -18.0023 -17.9224 -17.9224 -17.8065 -17.8065 -17.7373 -17.7373 -5.5610 -5.5610 7.7638 7.7638 8.0861 8.0861 8.8257 8.8257 13.3538 13.3538 14.0039 14.0039 14.7130 14.7130 16.1461 16.1461 16.3820 16.3820 16.6171 16.6171 17.5918 17.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2998 PWs) bands (ev): -41.8216 -41.8216 -41.7752 -41.7752 -18.6515 -18.6515 -18.5862 -18.5862 -18.0544 -18.0544 -17.9590 -17.9590 -17.8965 -17.8965 -17.7410 -17.7410 -5.4533 -5.4533 7.2481 7.2481 8.3217 8.3217 8.6939 8.6939 13.0738 13.0738 13.9107 13.9107 14.5799 14.5799 16.5001 16.5001 16.8603 16.8603 17.4446 17.4446 17.7765 17.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1221 ( 2997 PWs) bands (ev): -41.8175 -41.8175 -41.7793 -41.7793 -18.6428 -18.6428 -18.6064 -18.6064 -18.0500 -18.0500 -17.9710 -17.9710 -17.8763 -17.8763 -17.7415 -17.7415 -5.4508 -5.4508 7.2247 7.2247 8.3020 8.3020 8.6792 8.6792 13.2690 13.2690 13.9746 13.9746 14.6665 14.6665 16.4438 16.4438 16.7707 16.7707 17.2510 17.2510 17.9142 17.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2443 ( 3004 PWs) bands (ev): -41.8077 -41.8077 -41.7891 -41.7891 -18.6506 -18.6506 -18.6230 -18.6230 -18.0412 -18.0412 -17.9822 -17.9822 -17.8306 -17.8306 -17.7582 -17.7582 -5.4555 -5.4555 7.2666 7.2666 8.2802 8.2802 8.6780 8.6780 13.8025 13.8025 13.8484 13.8484 14.6709 14.6709 15.7369 15.7369 16.7796 16.7796 16.9475 16.9475 17.8549 17.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3008 PWs) bands (ev): -41.8061 -41.8061 -41.7751 -41.7751 -18.6583 -18.6583 -18.6276 -18.6276 -18.0278 -18.0278 -18.0042 -18.0042 -17.9137 -17.9137 -17.7623 -17.7623 -5.4118 -5.4118 7.1044 7.1044 8.3675 8.3675 8.6102 8.6102 12.9921 12.9921 14.0361 14.0361 14.6041 14.6041 16.5341 16.5341 16.9865 16.9865 17.8450 17.8450 17.9717 17.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1221 ( 3014 PWs) bands (ev): -41.8034 -41.8034 -41.7778 -41.7778 -18.6723 -18.6723 -18.6299 -18.6299 -18.0437 -18.0437 -18.0029 -18.0029 -17.8816 -17.8816 -17.7618 -17.7618 -5.4138 -5.4138 7.1026 7.1026 8.3532 8.3532 8.6185 8.6185 13.2130 13.2130 14.0995 14.0995 14.5891 14.5891 16.0894 16.0894 16.9150 16.9150 17.7477 17.7477 17.9880 17.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2443 ( 2991 PWs) bands (ev): -41.7970 -41.7970 -41.7842 -41.7842 -18.6842 -18.6842 -18.6449 -18.6449 -18.0542 -18.0542 -18.0066 -18.0066 -17.8299 -17.8299 -17.7695 -17.7695 -5.4171 -5.4171 7.1002 7.1002 8.3349 8.3349 8.6261 8.6261 13.7319 13.7319 14.1418 14.1418 14.6909 14.6909 15.2649 15.2649 16.7761 16.7761 17.6591 17.6591 17.8182 17.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9337 0.9337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3002 PWs) bands (ev): -41.8243 -41.8243 -41.7753 -41.7753 -18.6458 -18.6458 -18.5643 -18.5643 -18.0493 -18.0493 -17.9596 -17.9596 -17.8955 -17.8955 -17.7570 -17.7570 -5.4617 -5.4617 7.4315 7.4315 8.3004 8.3004 8.5591 8.5591 13.3689 13.3689 13.8065 13.8065 14.3652 14.3652 16.4852 16.4852 16.8983 16.8983 17.2968 17.2968 17.4058 17.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1221 ( 3001 PWs) bands (ev): -41.8200 -41.8200 -41.7796 -41.7796 -18.6472 -18.6472 -18.5748 -18.5748 -18.0488 -18.0488 -17.9601 -17.9601 -17.8839 -17.8839 -17.7558 -17.7558 -5.4622 -5.4622 7.4626 7.4626 8.2975 8.2975 8.5088 8.5088 13.4829 13.4829 13.9093 13.9093 14.5027 14.5027 16.0848 16.0848 16.9037 16.9037 16.9874 16.9874 17.6119 17.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2443 ( 3011 PWs) bands (ev): -41.8097 -41.8097 -41.7900 -41.7900 -18.6464 -18.6464 -18.5945 -18.5945 -18.0477 -18.0477 -17.9706 -17.9706 -17.8458 -17.8458 -17.7642 -17.7642 -5.4631 -5.4631 7.5177 7.5177 8.2843 8.2843 8.4346 8.4346 13.6519 13.6519 14.2127 14.2127 14.6371 14.6371 15.7881 15.7881 16.3500 16.3500 16.8688 16.8688 17.8919 17.8920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2999 PWs) bands (ev): -41.8002 -41.8002 -41.7756 -41.7756 -18.6546 -18.6546 -18.6060 -18.6060 -18.0357 -18.0357 -17.9965 -17.9965 -17.9295 -17.9295 -17.8133 -17.8133 -5.3992 -5.3992 7.3675 7.3675 8.2080 8.2080 8.4361 8.4361 13.4573 13.4573 13.9822 13.9822 14.2944 14.2944 16.6628 16.6628 16.9712 16.9712 17.4856 17.4856 17.5921 17.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1221 ( 2995 PWs) bands (ev): -41.7980 -41.7980 -41.7778 -41.7778 -18.6530 -18.6530 -18.6202 -18.6202 -18.0632 -18.0632 -17.9999 -17.9999 -17.8991 -17.8991 -17.7989 -17.7989 -5.3976 -5.3976 7.3534 7.3534 8.1971 8.1971 8.4076 8.4076 13.6316 13.6316 14.0976 14.0976 14.3865 14.3865 16.5273 16.5273 16.6940 16.6940 17.3205 17.3207 17.8323 17.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2443 ( 3019 PWs) bands (ev): -41.7928 -41.7928 -41.7829 -41.7829 -18.6577 -18.6577 -18.6364 -18.6364 -18.0838 -18.0838 -18.0170 -18.0170 -17.8562 -17.8562 -17.7808 -17.7808 -5.3966 -5.3966 7.3529 7.3529 8.1621 8.1621 8.3765 8.3765 13.9931 13.9931 14.2844 14.2844 14.5563 14.5563 15.8804 15.8804 16.5647 16.5647 17.1511 17.1511 17.8736 17.8736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3006 PWs) bands (ev): -41.7837 -41.7837 -41.7837 -41.7837 -18.6587 -18.6587 -18.6028 -18.6028 -18.0566 -18.0566 -17.9917 -17.9917 -17.9022 -17.9022 -17.8822 -17.8822 -5.3789 -5.3789 7.7229 7.7229 7.7263 7.7263 8.4662 8.4662 13.6280 13.6280 14.1373 14.1373 14.1424 14.1424 16.8483 16.8483 16.8508 16.8508 17.4460 17.4460 17.5546 17.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1221 ( 3021 PWs) bands (ev): -41.7837 -41.7837 -41.7837 -41.7837 -18.6558 -18.6558 -18.6171 -18.6171 -18.0830 -18.0830 -18.0106 -18.0106 -17.8866 -17.8866 -17.8398 -17.8398 -5.3763 -5.3763 7.7011 7.7011 7.7054 7.7054 8.4439 8.4439 13.7675 13.7675 14.2693 14.2693 14.2752 14.2752 16.7302 16.7302 16.7363 16.7363 17.1000 17.1000 17.8221 17.8222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2443 ( 3003 PWs) bands (ev): -41.7837 -41.7837 -41.7837 -41.7837 -18.6515 -18.6515 -18.6391 -18.6391 -18.1073 -18.1073 -18.0398 -18.0398 -17.8625 -17.8625 -17.7904 -17.7904 -5.3719 -5.3719 7.6664 7.6664 7.6720 7.6720 8.4085 8.4085 14.0326 14.0326 14.5233 14.5233 14.5309 14.5309 16.4744 16.4744 16.4847 16.4847 16.6652 16.6652 18.0652 18.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.1221 ( 2962 PWs) bands (ev): -41.8980 -41.8980 -41.8120 -41.8120 -18.6539 -18.6539 -18.3560 -18.3560 -17.9832 -17.9832 -17.7395 -17.7395 -17.7074 -17.7074 -17.6576 -17.6576 -5.7870 -5.7870 7.6039 7.6039 8.8290 8.8290 9.1838 9.1838 12.2577 12.2577 14.4646 14.4646 15.5113 15.5113 15.8496 15.8496 16.0367 16.0367 16.2047 16.2047 16.6809 16.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2443 ( 2976 PWs) bands (ev): -41.8758 -41.8758 -41.8344 -41.8344 -18.5518 -18.5518 -18.4316 -18.4316 -17.9202 -17.9202 -17.8152 -17.8152 -17.7103 -17.7103 -17.6769 -17.6769 -5.7651 -5.7651 7.4295 7.4295 8.8620 8.8620 9.1519 9.1519 12.9741 12.9741 14.0887 14.0887 15.1887 15.1887 15.6834 15.6834 16.4157 16.4157 16.7279 16.7279 16.9328 16.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1221 ( 2992 PWs) bands (ev): -41.8702 -41.8702 -41.7981 -41.7981 -18.6449 -18.6449 -18.4336 -18.4336 -18.0257 -18.0257 -17.8131 -17.8131 -17.7928 -17.7928 -17.6838 -17.6838 -5.6619 -5.6619 7.9248 7.9248 8.1531 8.1531 9.0854 9.0854 12.6186 12.6186 14.1692 14.1692 15.1625 15.1625 15.7084 15.7084 15.9947 15.9948 16.6152 16.6152 17.1082 17.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.2443 ( 2987 PWs) bands (ev): -41.8517 -41.8517 -41.8167 -41.8167 -18.5885 -18.5885 -18.4843 -18.4843 -17.9712 -17.9712 -17.8693 -17.8693 -17.7649 -17.7649 -17.7195 -17.7195 -5.6528 -5.6528 7.8389 7.8389 8.1942 8.1942 9.0699 9.0699 12.9002 12.9002 14.3964 14.3964 14.6960 14.6960 15.8735 15.8735 16.0836 16.0836 16.7757 16.7758 17.0683 17.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.1221 ( 2992 PWs) bands (ev): -41.8364 -41.8364 -41.7843 -41.7843 -18.6623 -18.6623 -18.5365 -18.5365 -18.0530 -18.0530 -17.9101 -17.9101 -17.8462 -17.8462 -17.7143 -17.7143 -5.5276 -5.5276 7.4866 7.4866 8.2275 8.2275 8.9472 8.9472 12.9503 12.9503 13.9401 13.9401 14.7600 14.7600 15.7709 15.7709 16.2864 16.2864 17.3358 17.3358 17.6204 17.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2443 ( 2993 PWs) bands (ev): -41.8231 -41.8231 -41.7976 -41.7976 -18.6515 -18.6515 -18.5633 -18.5633 -18.0185 -18.0185 -17.9411 -17.9411 -17.8006 -17.8006 -17.7472 -17.7472 -5.5275 -5.5275 7.5156 7.5156 8.1778 8.1778 8.9575 8.9575 13.1621 13.1621 14.1320 14.1320 14.8406 14.8406 15.2799 15.2799 16.3040 16.3040 17.3422 17.3422 17.4109 17.4109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8240 0.8240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1221 ( 3008 PWs) bands (ev): -41.8112 -41.8112 -41.7783 -41.7783 -18.6854 -18.6854 -18.6148 -18.6148 -18.0468 -18.0468 -17.9823 -17.9823 -17.8654 -17.8654 -17.7381 -17.7381 -5.4400 -5.4400 7.0857 7.0857 8.3208 8.3208 8.8427 8.8427 13.0313 13.0313 14.0191 14.0191 14.6743 14.6743 15.9024 15.9024 16.6647 16.6647 17.8677 17.8677 17.9888 17.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.2443 ( 2992 PWs) bands (ev): -41.8029 -41.8029 -41.7865 -41.7865 -18.6951 -18.6951 -18.6328 -18.6328 -18.0370 -18.0370 -17.9938 -17.9938 -17.8101 -17.8101 -17.7614 -17.7614 -5.4442 -5.4442 7.0841 7.0841 8.3015 8.3015 8.8736 8.8736 13.5036 13.5036 14.0658 14.0658 14.7297 14.7297 15.1688 15.1688 16.4181 16.4181 17.8747 17.8747 18.0337 18.0337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.1111 0.3208-0.1221 ( 3003 PWs) bands (ev): -41.8478 -41.8478 -41.7884 -41.7884 -18.6456 -18.6456 -18.4990 -18.4990 -18.0436 -18.0436 -17.8840 -17.8840 -17.8347 -17.8347 -17.7109 -17.7109 -5.5676 -5.5676 7.7436 7.7436 8.1565 8.1565 8.8653 8.8653 12.9844 12.9844 13.9744 13.9744 14.8902 14.8902 15.5968 15.5968 16.4898 16.4898 17.1062 17.1062 17.2630 17.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.2443 ( 2995 PWs) bands (ev): -41.8326 -41.8326 -41.8037 -41.8037 -18.6197 -18.6197 -18.5336 -18.5336 -18.0049 -18.0049 -17.9147 -17.9147 -17.8050 -17.8050 -17.7409 -17.7409 -5.5653 -5.5653 7.8211 7.8211 8.0869 8.0869 8.8344 8.8344 13.1413 13.1413 14.2742 14.2742 14.7544 14.7544 15.5065 15.5065 16.3804 16.3804 16.9256 16.9256 17.2763 17.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1221 ( 2997 PWs) bands (ev): -41.8176 -41.8176 -41.7792 -41.7792 -18.6695 -18.6695 -18.5848 -18.5848 -18.0500 -18.0500 -17.9639 -17.9639 -17.8721 -17.8721 -17.7463 -17.7463 -5.4595 -5.4595 7.3054 7.3054 8.3149 8.3149 8.6978 8.6978 13.2178 13.2178 13.9533 13.9533 14.6002 14.6002 15.8089 15.8089 16.7850 16.7850 17.3777 17.3777 17.7366 17.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.2443 ( 3004 PWs) bands (ev): -41.8079 -41.8079 -41.7889 -41.7889 -18.6723 -18.6723 -18.6041 -18.6041 -18.0419 -18.0419 -17.9783 -17.9783 -17.8255 -17.8255 -17.7629 -17.7629 -5.4609 -5.4609 7.3182 7.3182 8.2906 8.2906 8.6843 8.6843 13.5275 13.5275 14.1486 14.1486 14.8962 14.8962 15.0446 15.0446 16.6975 16.6975 17.1554 17.1554 17.7115 17.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2222 0.5132-0.1221 ( 2995 PWs) bands (ev): -41.7980 -41.7980 -41.7777 -41.7777 -18.6606 -18.6606 -18.6136 -18.6136 -18.0616 -18.0616 -18.0015 -18.0015 -17.8962 -17.8962 -17.8007 -17.8007 -5.3992 -5.3992 7.3746 7.3746 8.1819 8.1819 8.4211 8.4211 13.6228 13.6228 14.0930 14.0930 14.3767 14.3767 16.2198 16.2198 17.0679 17.0679 17.1869 17.1869 17.7675 17.7675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2443 ( 3019 PWs) bands (ev): -41.7929 -41.7929 -41.7828 -41.7828 -18.6648 -18.6648 -18.6298 -18.6298 -18.0831 -18.0831 -18.0174 -18.0174 -17.8549 -17.8549 -17.7817 -17.7817 -5.3976 -5.3976 7.3668 7.3668 8.1538 8.1538 8.3822 8.3822 13.9408 13.9408 14.3393 14.3393 14.6031 14.6031 15.6421 15.6421 16.7733 16.7733 17.1025 17.1025 17.8666 17.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.3009 ev ! total energy = -263.41650630 Ry Harris-Foulkes estimate = -263.41650630 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.52997129 Ry hartree contribution = 50.99206745 Ry xc contribution = -36.26039780 Ry ewald contribution = -203.61816036 Ry smearing contrib. (-TS) = -0.00004429 Ry convergence has been achieved in 15 iterations Writing output data file Ti2O.save init_run : 1.26s CPU 1.32s WALL ( 1 calls) electrons : 40.47s CPU 41.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.61s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 36.61s CPU 37.61s WALL ( 15 calls) sum_band : 3.48s CPU 3.58s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.03s WALL ( 16 calls) newd : 0.32s CPU 0.30s WALL ( 16 calls) mix_rho : 0.02s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 1550 calls) cegterg : 35.07s CPU 35.81s WALL ( 750 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 750 calls) addusdens : 0.03s CPU 0.02s WALL ( 15 calls) Called by *egterg: h_psi : 18.06s CPU 18.48s WALL ( 3713 calls) s_psi : 0.40s CPU 0.39s WALL ( 3713 calls) g_psi : 0.05s CPU 0.06s WALL ( 2913 calls) cdiaghg : 14.22s CPU 14.33s WALL ( 3663 calls) cegterg:over : 0.95s CPU 1.06s WALL ( 2913 calls) cegterg:upda : 0.77s CPU 0.80s WALL ( 2913 calls) cegterg:last : 0.30s CPU 0.36s WALL ( 800 calls) cdiaghg:chol : 0.70s CPU 0.75s WALL ( 3663 calls) cdiaghg:inve : 0.32s CPU 0.37s WALL ( 3663 calls) cdiaghg:para : 0.80s CPU 0.84s WALL ( 7326 calls) Called by h_psi: h_psi:vloc : 15.60s CPU 16.11s WALL ( 3713 calls) h_psi:vnl : 2.42s CPU 2.33s WALL ( 3713 calls) add_vuspsi : 1.27s CPU 1.22s WALL ( 3713 calls) General routines calbec : 1.50s CPU 1.44s WALL ( 4463 calls) fft : 0.07s CPU 0.06s WALL ( 480 calls) ffts : 0.00s CPU 0.01s WALL ( 124 calls) fftw : 17.14s CPU 17.80s WALL ( 376156 calls) interpolate : 0.02s CPU 0.03s WALL ( 124 calls) Parallel routines fft_scatter : 8.61s CPU 9.09s WALL ( 376760 calls) PWSCF : 43.49s CPU 45.89s WALL This run was terminated on: 21: 3:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=