Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:55:56 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 22 22 6 736 736 118 Max 23 23 7 743 743 125 Sum 797 797 241 26597 26597 4371 bravais-lattice index = 14 lattice parameter (alat) = 5.6256 a.u. unit-cell volume = 275.0987 (a.u.)^3 number of atoms/cell = 4 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)= 5.625562 celldm(2)= 1.000000 celldm(3)= 1.545221 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.545221 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647156 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 H 1.00 1.00790 H( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7726107 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7726107 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7726107 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7726107 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7726107 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7726107 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7726107 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7726107 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1294313), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2588626), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.1294313), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.2588626), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.1294313), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.2588626), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.1294313), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.2588626), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.1294313), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.2588626), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.1294313), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.2588626), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.1294313), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.2588626), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.1294313), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.2588626), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.1294313), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.2588626), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.1294313), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.2588626), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.1294313), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.2588626), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.1294313), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.2588626), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.1294313), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.2588626), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.1294313), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.2588626), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.1294313), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.2588626), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 26597 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 204, 34) NL pseudopotentials 0.11 Mb ( 102, 72) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 738) G-vector shells 0.00 Mb ( 353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 204, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 72, 2, 34) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 25.77611, renormalised to 26.00000 Starting wfc are 4 randomized atomic wfcs + 30 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 17.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 7.0 secs total energy = -233.05063297 Ry Harris-Foulkes estimate = -233.31854167 Ry estimated scf accuracy < 0.37462109 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.9 total cpu time spent up to now is 9.9 secs total energy = -233.15426236 Ry Harris-Foulkes estimate = -233.24500272 Ry estimated scf accuracy < 0.15667761 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -233.19325668 Ry Harris-Foulkes estimate = -233.19420512 Ry estimated scf accuracy < 0.00214700 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-06, avg # of iterations = 7.1 total cpu time spent up to now is 16.2 secs total energy = -233.19474339 Ry Harris-Foulkes estimate = -233.19475887 Ry estimated scf accuracy < 0.00007828 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 3.2 total cpu time spent up to now is 18.3 secs total energy = -233.19475432 Ry Harris-Foulkes estimate = -233.19475342 Ry estimated scf accuracy < 0.00000349 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.9 total cpu time spent up to now is 20.8 secs total energy = -233.19475510 Ry Harris-Foulkes estimate = -233.19475538 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.8 total cpu time spent up to now is 22.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3301 PWs) bands (ev): -45.1706 -45.1706 -45.0964 -45.0964 -21.8631 -21.8631 -21.6288 -21.6288 -21.2480 -21.2480 -21.0711 -21.0711 -20.9609 -20.9609 -20.9469 -20.9469 2.7767 2.7767 7.9442 7.9442 9.2261 9.2261 9.5107 9.5107 11.8823 11.8823 12.4017 12.4017 12.4195 12.4195 13.3809 13.3809 14.1300 14.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1294 ( 3289 PWs) bands (ev): -45.1635 -45.1635 -45.1035 -45.1035 -21.8386 -21.8386 -21.6489 -21.6489 -21.2259 -21.2259 -21.0655 -21.0655 -20.9862 -20.9862 -20.9574 -20.9574 3.0842 3.0842 6.8484 6.8484 9.7057 9.7057 10.0538 10.0538 11.7417 11.7417 12.5562 12.5562 12.5749 12.5749 13.0968 13.0968 14.1861 14.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2589 ( 3304 PWs) bands (ev): -45.1450 -45.1450 -45.1221 -45.1221 -21.7765 -21.7765 -21.7039 -21.7039 -21.1652 -21.1652 -21.0892 -21.0892 -21.0098 -21.0098 -20.9838 -20.9838 3.9649 3.9649 5.2949 5.2949 10.2353 10.2353 10.7540 10.7540 11.5598 11.5598 12.3525 12.3525 12.9828 12.9828 12.9992 12.9992 13.7916 13.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.0000 ( 3320 PWs) bands (ev): -45.1631 -45.1631 -45.0945 -45.0945 -21.8592 -21.8592 -21.6487 -21.6487 -21.2504 -21.2504 -21.0859 -21.0859 -20.9883 -20.9883 -20.9589 -20.9589 3.0340 3.0340 7.7211 7.7211 9.4592 9.4592 9.6390 9.6390 12.0132 12.0132 12.2563 12.2563 12.5089 12.5089 13.4497 13.4497 13.9730 13.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.1294 ( 3317 PWs) bands (ev): -45.1565 -45.1565 -45.1010 -45.1010 -21.8388 -21.8388 -21.6681 -21.6681 -21.2303 -21.2303 -21.0787 -21.0787 -21.0139 -21.0139 -20.9645 -20.9645 3.3241 3.3241 6.8294 6.8294 9.8185 9.8185 10.1141 10.1141 11.7994 11.7994 12.3960 12.3960 12.6241 12.6241 13.2602 13.2602 14.0606 14.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7912 0.7912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2589 ( 3303 PWs) bands (ev): -45.1394 -45.1394 -45.1182 -45.1182 -21.7860 -21.7860 -21.7193 -21.7193 -21.1786 -21.1786 -21.0984 -21.0984 -21.0301 -21.0301 -20.9867 -20.9867 4.1489 4.1489 5.4173 5.4173 10.3109 10.3109 10.7837 10.7837 11.5337 11.5337 12.1902 12.1902 12.9372 12.9372 13.2682 13.2682 13.6153 13.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 3316 PWs) bands (ev): -45.1438 -45.1438 -45.0911 -45.0911 -21.8547 -21.8547 -21.7050 -21.7050 -21.2623 -21.2623 -21.1013 -21.1013 -21.0684 -21.0684 -20.9727 -20.9727 3.7235 3.7235 7.2485 7.2485 9.8478 9.8478 10.0866 10.0866 11.7920 11.7920 12.1961 12.1961 12.7838 12.7838 13.6148 13.6148 13.7839 13.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1294 ( 3325 PWs) bands (ev): -45.1387 -45.1387 -45.0961 -45.0961 -21.8454 -21.8454 -21.7219 -21.7219 -21.2475 -21.2475 -21.0996 -21.0996 -21.0764 -21.0764 -20.9746 -20.9746 3.9437 3.9437 6.7497 6.7497 10.0073 10.0073 10.4234 10.4234 11.6706 11.6706 12.2250 12.2250 12.7393 12.7393 13.6282 13.6282 13.7030 13.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2589 ( 3317 PWs) bands (ev): -45.1256 -45.1256 -45.1092 -45.1092 -21.8191 -21.8191 -21.7604 -21.7604 -21.2155 -21.2155 -21.1316 -21.1316 -21.0535 -21.0535 -20.9873 -20.9873 4.5061 4.5061 5.8380 5.8380 10.3122 10.3122 10.9306 10.9306 11.5681 11.5681 12.0437 12.0437 12.7553 12.7553 13.2320 13.2321 13.7738 13.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0000 ( 3308 PWs) bands (ev): -45.1205 -45.1205 -45.0917 -45.0917 -21.8579 -21.8579 -21.7740 -21.7740 -21.2674 -21.2674 -21.1546 -21.1546 -21.0882 -21.0882 -20.9917 -20.9917 4.5682 4.5682 6.8395 6.8395 9.8477 9.8477 10.7986 10.7986 11.3297 11.3297 12.0621 12.0621 13.1739 13.1740 13.2812 13.2812 13.4670 13.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.1294 ( 3317 PWs) bands (ev): -45.1177 -45.1177 -45.0944 -45.0944 -21.8632 -21.8632 -21.7852 -21.7852 -21.2596 -21.2596 -21.1629 -21.1629 -21.0747 -21.0747 -20.9877 -20.9877 4.6133 4.6133 6.7405 6.7405 9.8526 9.8526 10.9573 10.9573 11.4733 11.4733 12.0939 12.0939 12.7618 12.7618 13.1939 13.1939 13.8139 13.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.2589 ( 3315 PWs) bands (ev): -45.1108 -45.1108 -45.1012 -45.1012 -21.8700 -21.8700 -21.8043 -21.8043 -21.2463 -21.2463 -21.1762 -21.1762 -21.0509 -21.0509 -20.9847 -20.9847 4.6920 4.6920 6.5822 6.5822 9.8491 9.8491 11.3118 11.3118 11.7540 11.7540 12.0461 12.0461 12.5219 12.5219 12.9029 12.9029 14.3081 14.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3328 PWs) bands (ev): -45.1035 -45.1035 -45.0992 -45.0992 -21.8606 -21.8606 -21.8077 -21.8077 -21.2545 -21.2545 -21.2003 -21.2003 -21.0761 -21.0761 -21.0039 -21.0039 5.0006 5.0006 6.6836 6.6836 9.6851 9.6851 11.1487 11.1487 11.3356 11.3356 11.7303 11.7303 13.1470 13.1470 13.2962 13.2962 13.4697 13.4698 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1294 ( 3306 PWs) bands (ev): -45.1035 -45.1035 -45.0992 -45.0992 -21.8749 -21.8749 -21.8133 -21.8133 -21.2550 -21.2550 -21.1979 -21.1979 -21.0647 -21.0647 -20.9960 -20.9960 4.8837 4.8837 6.8405 6.8405 9.5938 9.5938 11.3086 11.3086 11.4669 11.4669 11.8950 11.8950 12.7285 12.7285 13.0315 13.0315 13.9511 13.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2589 ( 3320 PWs) bands (ev): -45.1035 -45.1035 -45.0991 -45.0991 -21.8962 -21.8962 -21.8233 -21.8233 -21.2556 -21.2556 -21.1946 -21.1946 -21.0469 -21.0469 -20.9833 -20.9833 4.7245 4.7245 7.0700 7.0700 9.4570 9.4570 11.6882 11.6882 11.7097 11.7097 12.0796 12.0796 12.4173 12.4173 12.7773 12.7773 14.3677 14.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 3313 PWs) bands (ev): -45.1558 -45.1558 -45.0924 -45.0924 -21.8565 -21.8565 -21.6672 -21.6672 -21.2494 -21.2494 -21.1042 -21.1042 -21.0032 -21.0032 -20.9825 -20.9825 3.2894 3.2894 7.5173 7.5173 9.6794 9.6794 9.7739 9.7739 12.1003 12.1003 12.1739 12.1739 12.5829 12.5829 13.4218 13.4218 13.8670 13.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.1294 ( 3323 PWs) bands (ev): -45.1498 -45.1498 -45.0985 -45.0985 -21.8392 -21.8392 -21.6856 -21.6856 -21.2322 -21.2322 -21.0948 -21.0948 -21.0325 -21.0325 -20.9811 -20.9811 3.5646 3.5646 6.7896 6.7896 9.9449 9.9449 10.1911 10.1911 11.8063 11.8063 12.4602 12.4602 12.5353 12.5353 13.2929 13.2930 13.9959 13.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6962 0.6962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2589 ( 3320 PWs) bands (ev): -45.1339 -45.1339 -45.1143 -45.1143 -21.7936 -21.7936 -21.7329 -21.7329 -21.1896 -21.1896 -21.1068 -21.1068 -21.0481 -21.0481 -20.9981 -20.9981 4.3481 4.3481 5.5098 5.5098 10.4052 10.4052 10.8143 10.8143 11.5127 11.5127 12.1242 12.1242 12.9628 12.9628 13.2482 13.2482 13.6337 13.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 3317 PWs) bands (ev): -45.1371 -45.1371 -45.0885 -45.0885 -21.8548 -21.8548 -21.7195 -21.7195 -21.2558 -21.2558 -21.1257 -21.1257 -21.0779 -21.0779 -20.9992 -20.9992 3.9743 3.9743 7.0768 7.0768 10.0397 10.0397 10.1940 10.1940 11.6477 11.6477 12.3960 12.3960 12.8584 12.8584 13.2839 13.2839 13.7278 13.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.1294 ( 3326 PWs) bands (ev): -45.1325 -45.1325 -45.0931 -45.0931 -21.8461 -21.8461 -21.7349 -21.7349 -21.2459 -21.2459 -21.1142 -21.1142 -21.0936 -21.0936 -20.9993 -20.9993 4.1868 4.1868 6.6701 6.6701 10.1707 10.1707 10.4780 10.4780 11.5632 11.5632 12.4375 12.4375 12.6403 12.6403 13.4111 13.4111 13.5563 13.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2589 ( 3317 PWs) bands (ev): -45.1204 -45.1204 -45.1052 -45.1052 -21.8219 -21.8219 -21.7699 -21.7699 -21.2233 -21.2233 -21.1362 -21.1362 -21.0756 -21.0756 -21.0088 -21.0088 4.7418 4.7418 5.8524 5.8524 10.4617 10.4617 10.9285 10.9285 11.5176 11.5176 12.0565 12.0565 12.7641 12.7641 13.1668 13.1668 13.5129 13.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0000 ( 3327 PWs) bands (ev): -45.1148 -45.1148 -45.0882 -45.0882 -21.8613 -21.8613 -21.7837 -21.7837 -21.2635 -21.2635 -21.1583 -21.1583 -21.1152 -21.1152 -21.0175 -21.0175 4.8165 4.8165 6.6890 6.6890 9.9753 9.9753 10.7938 10.7938 11.2099 11.2099 12.1438 12.1438 13.1996 13.1996 13.2689 13.2689 13.5497 13.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.1294 ( 3324 PWs) bands (ev): -45.1122 -45.1122 -45.0907 -45.0907 -21.8645 -21.8645 -21.7933 -21.7933 -21.2603 -21.2603 -21.1666 -21.1666 -21.1011 -21.1011 -21.0136 -21.0136 4.8582 4.8582 6.6279 6.6279 10.0135 10.0135 10.8955 10.8955 11.3513 11.3513 12.2268 12.2268 12.6567 12.6567 13.2119 13.2119 13.8910 13.8910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.2589 ( 3317 PWs) bands (ev): -45.1058 -45.1058 -45.0971 -45.0971 -21.8685 -21.8685 -21.8097 -21.8097 -21.2537 -21.2537 -21.1797 -21.1797 -21.0773 -21.0773 -21.0103 -21.0103 4.9290 4.9290 6.5298 6.5298 10.0459 10.0459 11.1730 11.1730 11.6850 11.6850 12.1351 12.1351 12.4269 12.4269 12.7918 12.7918 14.1616 14.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.0000 ( 3334 PWs) bands (ev): -45.0986 -45.0986 -45.0949 -45.0949 -21.8662 -21.8662 -21.8143 -21.8143 -21.2564 -21.2564 -21.1986 -21.1986 -21.1027 -21.1027 -21.0294 -21.0294 5.2509 5.2509 6.5398 6.5398 9.7529 9.7529 11.0391 11.0391 11.2343 11.2343 11.7874 11.7874 13.1923 13.1923 13.5248 13.5248 13.5853 13.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9016 0.9016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1294 ( 3326 PWs) bands (ev): -45.0986 -45.0986 -45.0949 -45.0949 -21.8769 -21.8769 -21.8189 -21.8189 -21.2593 -21.2593 -21.1983 -21.1983 -21.0916 -21.0916 -21.0219 -21.0219 5.1206 5.1206 6.7181 6.7181 9.7423 9.7423 11.0911 11.0911 11.3849 11.3849 11.9922 11.9922 12.7037 12.7037 13.1077 13.1077 14.0963 14.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.2589 ( 3310 PWs) bands (ev): -45.0986 -45.0986 -45.0949 -45.0949 -21.8931 -21.8931 -21.8268 -21.8268 -21.2632 -21.2632 -21.1979 -21.1979 -21.0749 -21.0749 -21.0100 -21.0100 4.9539 4.9539 6.9682 6.9682 9.6977 9.6977 11.3342 11.3342 11.7463 11.7463 12.1857 12.1857 12.2829 12.2829 12.6963 12.6963 14.5467 14.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 3333 PWs) bands (ev): -45.1203 -45.1203 -45.0830 -45.0830 -21.8601 -21.8601 -21.7613 -21.7613 -21.2495 -21.2495 -21.1656 -21.1656 -21.1177 -21.1177 -21.0417 -21.0417 4.6476 4.6476 6.6942 6.6942 10.3388 10.3388 10.3983 10.3983 11.2798 11.2798 12.7390 12.7390 12.9390 12.9390 13.1272 13.1272 13.5560 13.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.1294 ( 3331 PWs) bands (ev): -45.1167 -45.1167 -45.0865 -45.0865 -21.8537 -21.8537 -21.7728 -21.7728 -21.2520 -21.2520 -21.1450 -21.1450 -21.1325 -21.1325 -21.0408 -21.0408 4.8229 4.8229 6.4699 6.4699 10.5004 10.5004 10.5380 10.5380 11.2498 11.2498 12.4019 12.4019 13.0062 13.0062 13.1836 13.1836 13.4836 13.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2589 ( 3322 PWs) bands (ev): -45.1073 -45.1073 -45.0958 -45.0958 -21.8366 -21.8366 -21.7983 -21.7983 -21.2486 -21.2486 -21.1581 -21.1581 -21.1117 -21.1117 -21.0452 -21.0452 5.2968 5.2968 5.9210 5.9210 10.7454 10.7454 10.8873 10.8873 11.3188 11.3188 11.8709 11.8709 13.0751 13.0751 13.1623 13.1623 13.3050 13.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 3336 PWs) bands (ev): -45.1005 -45.1005 -45.0802 -45.0802 -21.8753 -21.8753 -21.8118 -21.8118 -21.2639 -21.2639 -21.1856 -21.1856 -21.1529 -21.1529 -21.0663 -21.0663 5.4844 5.4844 6.3467 6.3467 10.0308 10.0308 10.6432 10.6432 10.9227 10.9227 12.4481 12.4481 13.4195 13.4195 13.5506 13.5507 13.8492 13.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.1294 ( 3330 PWs) bands (ev): -45.0986 -45.0986 -45.0821 -45.0821 -21.8735 -21.8735 -21.8181 -21.8181 -21.2694 -21.2694 -21.1884 -21.1884 -21.1423 -21.1423 -21.0648 -21.0648 5.5093 5.5093 6.3575 6.3575 10.1940 10.1940 10.7012 10.7012 10.9918 10.9918 12.2802 12.2802 13.0734 13.0734 13.4703 13.4703 14.0548 14.0548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.2589 ( 3329 PWs) bands (ev): -45.0935 -45.0935 -45.0871 -45.0871 -21.8694 -21.8694 -21.8294 -21.8294 -21.2744 -21.2744 -21.1973 -21.1973 -21.1241 -21.1241 -21.0632 -21.0632 5.5446 5.5446 6.3826 6.3826 10.5133 10.5133 10.8179 10.8179 11.1571 11.1571 11.9477 11.9477 12.8671 12.8671 13.0805 13.0805 14.0450 14.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.0000 ( 3334 PWs) bands (ev): -45.0868 -45.0868 -45.0846 -45.0846 -21.8860 -21.8860 -21.8341 -21.8341 -21.2693 -21.2693 -21.2113 -21.2113 -21.1414 -21.1414 -21.0788 -21.0788 5.9276 5.9276 6.2110 6.2110 9.6972 9.6972 10.7304 10.7304 10.7811 10.7811 12.3721 12.3721 13.6119 13.6120 13.8819 13.8821 14.0058 14.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.1294 ( 3330 PWs) bands (ev): -45.0868 -45.0868 -45.0846 -45.0846 -21.8873 -21.8873 -21.8372 -21.8372 -21.2749 -21.2749 -21.2127 -21.2127 -21.1353 -21.1353 -21.0742 -21.0742 5.7131 5.7131 6.4792 6.4792 9.8737 9.8737 10.8014 10.8014 10.8307 10.8307 12.3197 12.3197 13.1191 13.1191 13.4188 13.4188 14.4437 14.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.2589 ( 3318 PWs) bands (ev): -45.0867 -45.0867 -45.0846 -45.0846 -21.8895 -21.8895 -21.8423 -21.8423 -21.2829 -21.2829 -21.2148 -21.2148 -21.1263 -21.1263 -21.0673 -21.0673 5.5404 5.5404 6.7414 6.7414 10.2499 10.2499 10.7860 10.7860 11.0386 11.0386 12.2071 12.2071 12.7202 12.7202 12.9957 12.9957 14.4945 14.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750-0.0000 ( 3340 PWs) bands (ev): -45.0847 -45.0847 -45.0738 -45.0738 -21.9016 -21.9016 -21.8445 -21.8445 -21.2843 -21.2843 -21.2289 -21.2289 -21.1542 -21.1542 -21.0952 -21.0952 6.0292 6.0292 6.3330 6.3330 9.7996 9.7996 10.1128 10.1128 10.6449 10.6449 13.1459 13.1459 13.9499 13.9499 14.0813 14.0813 14.3470 14.3470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750 0.1294 ( 3329 PWs) bands (ev): -45.0836 -45.0836 -45.0748 -45.0748 -21.8954 -21.8954 -21.8481 -21.8481 -21.2883 -21.2883 -21.2303 -21.2303 -21.1502 -21.1502 -21.0982 -21.0982 6.0730 6.0730 6.3326 6.3326 10.0020 10.0020 10.2103 10.2103 10.7577 10.7577 12.5926 12.5926 13.8864 13.8867 13.9067 13.9068 14.2756 14.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750 0.2589 ( 3348 PWs) bands (ev): -45.0809 -45.0809 -45.0775 -45.0775 -21.8819 -21.8819 -21.8573 -21.8573 -21.2934 -21.2934 -21.2333 -21.2333 -21.1450 -21.1450 -21.1025 -21.1025 6.1816 6.1816 6.2897 6.2897 10.4256 10.4256 10.4549 10.4549 11.0826 11.0826 11.7398 11.7398 13.4351 13.4351 13.4491 13.4491 14.2479 14.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3336 PWs) bands (ev): -45.0749 -45.0749 -45.0743 -45.0743 -21.9175 -21.9175 -21.8585 -21.8585 -21.2955 -21.2955 -21.2481 -21.2481 -21.1469 -21.1469 -21.1047 -21.1047 5.9039 5.9039 6.8107 6.8107 9.4856 9.4856 9.9078 9.9078 10.5334 10.5334 13.5435 13.5435 14.2118 14.2118 14.3368 14.3368 14.4515 14.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.1294 ( 3336 PWs) bands (ev): -45.0749 -45.0749 -45.0743 -45.0743 -21.9100 -21.9100 -21.8609 -21.8609 -21.2963 -21.2963 -21.2497 -21.2497 -21.1481 -21.1481 -21.1085 -21.1085 5.9737 5.9737 6.7540 6.7540 9.7065 9.7065 10.0367 10.0367 10.6743 10.6743 12.8642 12.8642 13.8739 13.8739 14.0347 14.0349 14.5894 14.5895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.2589 ( 3330 PWs) bands (ev): -45.0749 -45.0749 -45.0742 -45.0742 -21.8942 -21.8942 -21.8684 -21.8684 -21.2976 -21.2976 -21.2524 -21.2524 -21.1493 -21.1493 -21.1152 -21.1152 6.1344 6.1344 6.6053 6.6053 10.1911 10.1911 10.3314 10.3314 11.0170 11.0170 11.9411 11.9411 13.3505 13.3505 13.4616 13.4616 14.5329 14.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 3328 PWs) bands (ev): -45.0700 -45.0700 -45.0700 -45.0700 -21.9346 -21.9346 -21.8698 -21.8698 -21.3083 -21.3083 -21.2653 -21.2653 -21.1464 -21.1464 -21.1083 -21.1083 5.7822 5.7822 7.3507 7.3507 9.3827 9.3827 9.3833 9.3833 10.4337 10.4337 14.3620 14.3620 14.5103 14.5103 14.6223 14.6223 14.6252 14.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1294 ( 3332 PWs) bands (ev): -45.0700 -45.0700 -45.0700 -45.0700 -21.9242 -21.9242 -21.8716 -21.8716 -21.3048 -21.3048 -21.2682 -21.2682 -21.1498 -21.1498 -21.1168 -21.1168 5.9062 5.9062 7.1635 7.1635 9.6010 9.6010 9.6016 9.6016 10.6165 10.6165 13.2002 13.2002 14.1848 14.1848 14.1857 14.1857 14.7073 14.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2589 ( 3364 PWs) bands (ev): -45.0700 -45.0700 -45.0700 -45.0700 -21.9010 -21.9010 -21.8807 -21.8807 -21.2940 -21.2940 -21.2788 -21.2788 -21.1497 -21.1497 -21.1357 -21.1357 6.2497 6.2497 6.7233 6.7233 10.0498 10.0498 10.0502 10.0502 11.1565 11.1565 12.0302 12.0302 13.3986 13.3986 13.3992 13.3992 15.0712 15.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.8176 ev ! total energy = -233.19475521 Ry Harris-Foulkes estimate = -233.19475521 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.79861752 Ry hartree contribution = 49.62589206 Ry xc contribution = -30.09491666 Ry ewald contribution = -166.92702714 Ry smearing contrib. (-TS) = -0.00008596 Ry convergence has been achieved in 7 iterations Writing output data file TiH.save init_run : 0.63s CPU 0.69s WALL ( 1 calls) electrons : 21.48s CPU 22.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.60s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.66s CPU 20.13s WALL ( 7 calls) sum_band : 1.68s CPU 1.71s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.14s CPU 0.14s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 675 calls) cegterg : 19.04s CPU 19.38s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.00s WALL ( 315 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 11.19s CPU 11.46s WALL ( 1832 calls) s_psi : 0.19s CPU 0.15s WALL ( 1832 calls) g_psi : 0.03s CPU 0.03s WALL ( 1472 calls) cdiaghg : 6.42s CPU 6.55s WALL ( 1787 calls) cegterg:over : 0.61s CPU 0.59s WALL ( 1472 calls) cegterg:upda : 0.46s CPU 0.45s WALL ( 1472 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 393 calls) cdiaghg:chol : 0.39s CPU 0.35s WALL ( 1787 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1787 calls) cdiaghg:para : 0.38s CPU 0.41s WALL ( 3574 calls) Called by h_psi: h_psi:vloc : 10.22s CPU 10.42s WALL ( 1832 calls) h_psi:vnl : 0.95s CPU 1.03s WALL ( 1832 calls) add_vuspsi : 0.48s CPU 0.53s WALL ( 1832 calls) General routines calbec : 0.56s CPU 0.61s WALL ( 2147 calls) fft : 0.02s CPU 0.02s WALL ( 147 calls) fftw : 11.07s CPU 11.28s WALL ( 171972 calls) Parallel routines fft_scatter : 4.52s CPU 4.55s WALL ( 172119 calls) PWSCF : 23.41s CPU 25.05s WALL This run was terminated on: 19:56:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=