Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:13 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 26 26 7 1164 1164 175 Max 27 27 8 1175 1175 186 Sum 967 967 283 42155 42155 6485 bravais-lattice index = 14 lattice parameter (alat) = 6.6764 a.u. unit-cell volume = 437.3243 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.676402 celldm(2)= 1.000000 celldm(3)= 1.696858 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 1.696858 ) 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 0.589324 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Se 6.00 78.96000 Se( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1473311), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2946622), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1473311), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2946622), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1473311), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2946622), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1473311), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2946622), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1473311), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2946622), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1473311), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2946622), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1473311), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2946622), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1473311), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2946622), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1473311), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2946622), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1473311), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2946622), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1473311), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1473311), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1473311), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1473311), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1473311), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 42155 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 322, 32) NL pseudopotentials 0.15 Mb ( 161, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1171) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 322, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.88791, renormalised to 24.00000 Starting wfc are 16 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 1.1 secs per-process dynamical memory: 20.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 6.6 secs total energy = -157.15593859 Ry Harris-Foulkes estimate = -157.30122092 Ry estimated scf accuracy < 0.19973420 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 4.7 total cpu time spent up to now is 9.5 secs total energy = -156.67357319 Ry Harris-Foulkes estimate = -157.63042006 Ry estimated scf accuracy < 5.27307569 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.7 secs total energy = -157.25920549 Ry Harris-Foulkes estimate = -157.28725958 Ry estimated scf accuracy < 0.14574251 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 1.5 total cpu time spent up to now is 13.2 secs total energy = -157.26439270 Ry Harris-Foulkes estimate = -157.26931960 Ry estimated scf accuracy < 0.02606474 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.9 secs total energy = -157.26730384 Ry Harris-Foulkes estimate = -157.26738350 Ry estimated scf accuracy < 0.00020936 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-07, avg # of iterations = 3.4 total cpu time spent up to now is 17.2 secs total energy = -157.26739684 Ry Harris-Foulkes estimate = -157.26740034 Ry estimated scf accuracy < 0.00001912 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-08, avg # of iterations = 2.5 total cpu time spent up to now is 19.0 secs total energy = -157.26739912 Ry Harris-Foulkes estimate = -157.26739961 Ry estimated scf accuracy < 0.00000308 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.8 total cpu time spent up to now is 20.5 secs total energy = -157.26739920 Ry Harris-Foulkes estimate = -157.26739933 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 1.9 total cpu time spent up to now is 22.1 secs total energy = -157.26739927 Ry Harris-Foulkes estimate = -157.26739927 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 3.3 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5313 PWs) bands (ev): -49.5757 -49.5757 -26.2363 -26.2363 -25.5838 -25.5838 -25.5762 -25.5762 -6.0236 -6.0236 -4.5527 -4.5527 2.6196 2.6196 5.4825 5.4825 5.6229 5.6229 7.9695 7.9695 8.4526 8.4526 8.4533 8.4533 8.4590 8.4590 8.6040 8.6040 8.7343 8.7343 11.3852 11.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 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 0.1473 ( 5330 PWs) bands (ev): -49.5757 -49.5757 -26.2363 -26.2363 -25.5839 -25.5839 -25.5762 -25.5762 -5.8883 -5.8883 -4.7781 -4.7781 3.1728 3.1728 5.5068 5.5068 5.6453 5.6453 6.8152 6.8152 8.1882 8.1882 8.4472 8.4472 8.4486 8.4486 8.5071 8.5071 9.1813 9.1813 11.5346 11.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2947 ( 5312 PWs) bands (ev): -49.5757 -49.5757 -26.2363 -26.2363 -25.5839 -25.5839 -25.5762 -25.5762 -5.6734 -5.6734 -5.0777 -5.0777 4.1263 4.1263 5.4920 5.4920 5.5346 5.5346 5.6685 5.6685 8.0857 8.0857 8.4065 8.4065 8.4403 8.4403 8.4445 8.4445 9.3014 9.3014 11.6831 11.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0905 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5313 PWs) bands (ev): -49.5745 -49.5745 -26.2406 -26.2406 -25.5879 -25.5879 -25.5816 -25.5816 -5.8542 -5.8542 -4.5005 -4.5005 2.8423 2.8423 5.1685 5.1685 5.6134 5.6134 6.9285 6.9285 7.6060 7.6060 8.1064 8.1064 8.5427 8.5427 9.1021 9.1021 9.1827 9.1827 11.0651 11.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1473 ( 5300 PWs) bands (ev): -49.5745 -49.5745 -26.2406 -26.2406 -25.5879 -25.5879 -25.5816 -25.5816 -5.7217 -5.7217 -4.7109 -4.7109 3.3434 3.3434 5.1021 5.1021 5.6604 5.6604 6.8220 6.8220 7.1859 7.1859 7.5220 7.5220 8.6064 8.6064 9.1004 9.1004 9.5136 9.5136 10.9482 10.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2947 ( 5326 PWs) bands (ev): -49.5745 -49.5745 -26.2406 -26.2406 -25.5879 -25.5879 -25.5816 -25.5816 -5.5120 -5.5120 -4.9926 -4.9926 4.2742 4.2742 4.6494 4.6494 5.6418 5.6418 6.3344 6.3344 6.8599 6.8599 7.5369 7.5369 8.6024 8.6024 9.1191 9.1191 9.7749 9.7749 10.9746 10.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5298 PWs) bands (ev): -49.5718 -49.5718 -26.2517 -26.2517 -25.6098 -25.6098 -25.5819 -25.5819 -5.3957 -5.3957 -4.3766 -4.3766 3.4589 3.4589 4.4553 4.4553 5.1422 5.1422 5.6896 5.6896 6.9296 6.9296 7.3132 7.3132 8.3596 8.3596 9.3934 9.3934 9.4747 9.4747 11.2176 11.2176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1473 ( 5293 PWs) bands (ev): -49.5718 -49.5718 -26.2517 -26.2517 -25.6098 -25.6098 -25.5819 -25.5819 -5.2666 -5.2666 -4.5557 -4.5557 3.7009 3.7009 4.4943 4.4943 5.3107 5.3107 5.7420 5.7420 6.6615 6.6615 6.8918 6.8918 8.4135 8.4135 9.4069 9.4069 9.4602 9.4602 11.2587 11.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2947 ( 5290 PWs) bands (ev): -49.5718 -49.5718 -26.2517 -26.2517 -25.6098 -25.6098 -25.5819 -25.5819 -5.0893 -5.0893 -4.7678 -4.7678 3.8746 3.8746 4.3672 4.3672 5.4294 5.4294 5.6726 5.6726 6.6330 6.6330 7.0173 7.0173 8.3633 8.3633 9.4920 9.4920 9.8306 9.8306 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5292 PWs) bands (ev): -49.5691 -49.5691 -26.2635 -26.2635 -25.6318 -25.6318 -25.5811 -25.5811 -4.8149 -4.8149 -4.2833 -4.2833 3.3148 3.3148 4.2747 4.2747 4.4084 4.4084 5.6702 5.6702 6.1681 6.1681 6.6536 6.6536 8.2015 8.2015 9.3845 9.3845 9.7193 9.7193 11.3980 11.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1473 ( 5277 PWs) bands (ev): -49.5691 -49.5691 -26.2635 -26.2635 -25.6318 -25.6318 -25.5811 -25.5811 -4.6866 -4.6866 -4.4289 -4.4289 3.2706 3.2706 3.9213 3.9213 5.2452 5.2452 5.6256 5.6256 5.8053 5.8053 6.6885 6.6885 8.2101 8.2101 9.4128 9.4128 9.6056 9.6056 11.5206 11.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2947 ( 5286 PWs) bands (ev): -49.5691 -49.5691 -26.2635 -26.2635 -25.6318 -25.6318 -25.5811 -25.5811 -4.6533 -4.6533 -4.4557 -4.4557 3.1475 3.1475 3.6103 3.6103 5.3494 5.3494 5.5607 5.5607 6.5337 6.5337 6.9264 6.9264 8.0489 8.0489 9.4424 9.4424 9.7451 9.7451 11.2116 11.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5992 0.5992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5246 PWs) bands (ev): -49.5680 -49.5680 -26.2686 -26.2686 -25.6407 -25.6407 -25.5807 -25.5807 -4.4007 -4.4007 -4.3793 -4.3793 2.7570 2.7570 4.1551 4.1551 5.1847 5.1847 5.3124 5.3124 5.6355 5.6355 6.5767 6.5767 8.1405 8.1405 9.3693 9.3693 9.7556 9.7556 11.3316 11.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1473 ( 5256 PWs) bands (ev): -49.5680 -49.5680 -26.2686 -26.2686 -25.6407 -25.6407 -25.5807 -25.5807 -4.4783 -4.4783 -4.2900 -4.2900 2.7048 2.7048 3.7293 3.7293 5.1494 5.1494 5.5327 5.5327 6.1023 6.1023 6.7701 6.7701 8.0620 8.0620 9.3682 9.3682 9.7426 9.7426 11.4866 11.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3629 0.3629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2947 ( 5264 PWs) bands (ev): -49.5680 -49.5680 -26.2686 -26.2686 -25.6407 -25.6407 -25.5807 -25.5807 -4.5114 -4.5114 -4.2451 -4.2451 2.6692 2.6692 3.4224 3.4224 5.2428 5.2428 5.4695 5.4695 6.6748 6.6748 6.9917 6.9917 7.8825 7.8825 9.3667 9.3667 9.7261 9.7261 11.2458 11.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165-0.0000 ( 5317 PWs) bands (ev): -49.5726 -49.5726 -26.2483 -26.2483 -25.6026 -25.6026 -25.5827 -25.5827 -5.5396 -5.5396 -4.4113 -4.4113 3.2652 3.2652 4.7152 4.7152 5.5105 5.5105 5.8305 5.8305 6.7070 6.7070 7.6719 7.6719 8.5842 8.5842 9.3688 9.3688 9.4461 9.4461 10.9405 10.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1473 ( 5291 PWs) bands (ev): -49.5726 -49.5726 -26.2483 -26.2483 -25.6026 -25.6026 -25.5827 -25.5827 -5.4201 -5.4201 -4.5843 -4.5843 3.5798 3.5798 4.7185 4.7185 5.4174 5.4174 5.8878 5.8878 6.6954 6.6954 7.2431 7.2431 8.6856 8.6856 9.2383 9.2383 9.7276 9.7276 11.0061 11.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2947 ( 5302 PWs) bands (ev): -49.5726 -49.5726 -26.2483 -26.2483 -25.6026 -25.6026 -25.5828 -25.5828 -5.2174 -5.2174 -4.8387 -4.8387 4.0880 4.0880 4.4498 4.4498 5.4886 5.4886 6.0279 6.0279 6.5727 6.5727 6.7833 6.7833 8.7444 8.7444 9.2498 9.2498 9.9872 9.9872 10.6587 10.6587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5277 PWs) bands (ev): -49.5699 -49.5699 -26.2597 -26.2597 -25.6239 -25.6239 -25.5832 -25.5832 -5.0153 -5.0153 -4.2938 -4.2938 3.9128 3.9128 4.1110 4.1110 4.4479 4.4479 5.5093 5.5093 6.0691 6.0691 6.7965 6.7965 8.6081 8.6081 9.4818 9.4818 9.6512 9.6512 10.7709 10.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1473 ( 5291 PWs) bands (ev): -49.5699 -49.5699 -26.2597 -26.2597 -25.6239 -25.6239 -25.5832 -25.5832 -4.9035 -4.9035 -4.4311 -4.4311 3.6898 3.6898 4.1242 4.1242 4.9771 4.9771 5.5821 5.5821 6.0134 6.0134 6.4857 6.4857 8.7352 8.7352 9.2521 9.2521 9.6598 9.6598 10.9638 10.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2947 ( 5274 PWs) bands (ev): -49.5699 -49.5699 -26.2597 -26.2597 -25.6238 -25.6238 -25.5833 -25.5833 -4.7592 -4.7592 -4.5882 -4.5882 3.5762 3.5762 3.9066 3.9066 5.4012 5.4012 5.5745 5.5745 6.1508 6.1508 6.5937 6.5937 8.6313 8.6313 9.2857 9.2857 9.7662 9.7662 10.8912 10.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0000 ( 5261 PWs) bands (ev): -49.5680 -49.5680 -26.2681 -26.2681 -25.6386 -25.6386 -25.5833 -25.5833 -4.5121 -4.5121 -4.2716 -4.2716 3.0550 3.0550 4.1504 4.1504 4.8778 4.8778 5.3573 5.3573 5.7410 5.7410 5.9672 5.9672 8.6747 8.6747 9.4068 9.4068 9.7169 9.7169 11.0167 11.0167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.1473 ( 5272 PWs) bands (ev): -49.5680 -49.5680 -26.2681 -26.2681 -25.6386 -25.6386 -25.5833 -25.5833 -4.4121 -4.4121 -4.3717 -4.3717 3.0292 3.0292 3.8095 3.8095 5.2251 5.2251 5.4432 5.4432 5.7321 5.7321 6.0728 6.0728 8.6492 8.6492 9.3492 9.3492 9.6398 9.6398 11.0452 11.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2947 ( 5280 PWs) bands (ev): -49.5680 -49.5680 -26.2681 -26.2681 -25.6386 -25.6386 -25.5834 -25.5834 -4.4798 -4.4798 -4.2926 -4.2926 2.9598 2.9598 3.5139 3.5139 5.1873 5.1873 5.4307 5.4307 6.1138 6.1138 6.5186 6.5186 8.4120 8.4120 9.4011 9.4011 9.6390 9.6390 10.9943 10.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 5270 PWs) bands (ev): -49.5680 -49.5680 -26.2676 -26.2676 -25.6363 -25.6363 -25.5862 -25.5862 -4.5632 -4.5632 -4.2243 -4.2243 3.6180 3.6180 3.9996 3.9996 4.7146 4.7146 4.9003 4.9003 5.4617 5.4617 6.2052 6.2052 8.9495 8.9495 9.5456 9.5456 9.6834 9.6834 10.4793 10.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1473 ( 5280 PWs) bands (ev): -49.5680 -49.5680 -26.2676 -26.2676 -25.6363 -25.6363 -25.5862 -25.5862 -4.5138 -4.5138 -4.2739 -4.2739 3.5435 3.5435 3.6959 3.6959 4.8469 4.8469 5.2877 5.2877 5.4673 5.4673 6.2075 6.2075 8.9272 8.9272 9.4241 9.4241 9.5639 9.5639 10.6528 10.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.2947 ( 5278 PWs) bands (ev): -49.5680 -49.5680 -26.2676 -26.2676 -25.6363 -25.6363 -25.5862 -25.5862 -4.3969 -4.3969 -4.3910 -4.3910 3.4531 3.4531 3.5356 3.5356 4.9891 4.9891 5.2428 5.2428 5.8270 5.8270 6.1630 6.1630 8.9465 8.9465 9.1749 9.1749 9.5620 9.5620 10.9268 10.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5260 PWs) bands (ev): -49.5672 -49.5672 -26.2708 -26.2708 -25.6414 -25.6414 -25.5876 -25.5876 -4.2973 -4.2973 -4.2506 -4.2506 3.3559 3.3559 4.0180 4.0180 4.4043 4.4043 5.2418 5.2418 5.4329 5.4329 5.7147 5.7147 9.0559 9.0559 9.5570 9.5570 9.6857 9.6857 10.6417 10.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1473 ( 5286 PWs) bands (ev): -49.5672 -49.5672 -26.2708 -26.2708 -25.6413 -25.6413 -25.5876 -25.5876 -4.3057 -4.3057 -4.2375 -4.2375 3.3453 3.3453 3.8030 3.8030 4.3810 4.3810 5.2667 5.2667 5.6196 5.6196 5.8430 5.8430 8.9881 8.9881 9.4363 9.4363 9.5622 9.5622 10.8348 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2947 ( 5292 PWs) bands (ev): -49.5672 -49.5672 -26.2708 -26.2708 -25.6413 -25.6413 -25.5876 -25.5876 -4.3114 -4.3114 -4.2270 -4.2270 3.3267 3.3267 3.6238 3.6238 4.5169 4.5169 4.9898 4.9898 5.8263 5.8263 6.0816 6.0816 8.8939 8.8939 9.3892 9.3892 9.4260 9.4260 11.1418 11.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1473 ( 5300 PWs) bands (ev): -49.5745 -49.5745 -26.2406 -26.2406 -25.5879 -25.5879 -25.5816 -25.5816 -5.7255 -5.7255 -4.7049 -4.7049 3.3260 3.3260 5.1303 5.1303 5.5999 5.5999 6.6961 6.6961 7.2570 7.2570 7.6708 7.6708 8.5890 8.5890 9.1679 9.1679 9.6066 9.6066 11.0440 11.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1473 ( 5293 PWs) bands (ev): -49.5718 -49.5718 -26.2517 -26.2517 -25.6098 -25.6098 -25.5819 -25.5819 -5.2993 -5.2993 -4.5088 -4.5088 3.5551 3.5551 4.6019 4.6019 4.9720 4.9720 5.6222 5.6222 7.0534 7.0534 7.4457 7.4457 8.2538 8.2538 9.4826 9.4826 9.8969 9.8969 10.6081 10.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1473 ( 5277 PWs) bands (ev): -49.5691 -49.5691 -26.2635 -26.2635 -25.6318 -25.6318 -25.5811 -25.5811 -4.7989 -4.7989 -4.2926 -4.2926 3.1269 3.1269 3.8045 3.8045 4.8756 4.8756 5.5545 5.5545 6.7444 6.7444 6.9761 6.9761 8.0324 8.0324 9.4073 9.4073 9.8968 9.8968 10.9857 10.9857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8342 0.8342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1473 ( 5291 PWs) bands (ev): -49.5699 -49.5699 -26.2597 -26.2597 -25.6239 -25.6239 -25.5832 -25.5832 -4.9459 -4.9459 -4.3761 -4.3761 3.5740 3.5740 4.0739 4.0739 4.8562 4.8562 5.4780 5.4780 6.2234 6.2234 6.9973 6.9973 8.4890 8.4890 9.4437 9.4437 9.8567 9.8567 10.5543 10.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.1473 ( 5272 PWs) bands (ev): -49.5680 -49.5680 -26.2681 -26.2681 -25.6386 -25.6386 -25.5833 -25.5833 -4.5374 -4.5374 -4.2348 -4.2348 2.9644 2.9644 3.7470 3.7470 5.0282 5.0282 5.3861 5.3861 5.9805 5.9805 6.4235 6.4235 8.4836 8.4836 9.4447 9.4447 9.7354 9.7354 10.8621 10.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0543 ev ! total energy = -157.26739927 Ry Harris-Foulkes estimate = -157.26739927 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -79.56275273 Ry hartree contribution = 47.16011683 Ry xc contribution = -27.26284954 Ry ewald contribution = -97.60182284 Ry smearing contrib. (-TS) = -0.00009099 Ry convergence has been achieved in 10 iterations Writing output data file TiSe2.save init_run : 0.58s CPU 0.63s WALL ( 1 calls) electrons : 22.30s CPU 22.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.52s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.69s CPU 20.20s WALL ( 11 calls) sum_band : 2.44s CPU 2.46s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.13s CPU 0.13s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 805 calls) cegterg : 18.91s CPU 19.24s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.06s WALL ( 385 calls) addusdens : 0.02s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 12.47s CPU 12.94s WALL ( 1653 calls) s_psi : 0.21s CPU 0.22s WALL ( 1653 calls) g_psi : 0.04s CPU 0.04s WALL ( 1233 calls) cdiaghg : 4.98s CPU 4.70s WALL ( 1583 calls) cegterg:over : 0.52s CPU 0.56s WALL ( 1233 calls) cegterg:upda : 0.44s CPU 0.49s WALL ( 1233 calls) cegterg:last : 0.21s CPU 0.24s WALL ( 421 calls) cdiaghg:chol : 0.29s CPU 0.27s WALL ( 1583 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 1583 calls) cdiaghg:para : 0.33s CPU 0.30s WALL ( 3166 calls) Called by h_psi: h_psi:vloc : 11.53s CPU 11.99s WALL ( 1653 calls) h_psi:vnl : 0.91s CPU 0.91s WALL ( 1653 calls) add_vuspsi : 0.44s CPU 0.44s WALL ( 1653 calls) General routines calbec : 0.59s CPU 0.59s WALL ( 2038 calls) fft : 0.03s CPU 0.04s WALL ( 211 calls) fftw : 12.80s CPU 13.37s WALL ( 164488 calls) Parallel routines fft_scatter : 4.57s CPU 4.94s WALL ( 164699 calls) PWSCF : 24.40s CPU 26.79s WALL This run was terminated on: 21:13:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=