Program PWSCF v.5.1.1 starts on 21May2015 at 12:36: 1 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 13 4 2139 453 74 Max 38 14 5 2144 476 80 Sum 1789 649 199 102735 22277 3659 bravais-lattice index = 14 lattice parameter (alat) = 6.6896 a.u. unit-cell volume = 440.0111 (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 = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.689630 celldm(2)= 1.000000 celldm(3)= 1.697175 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 1.697175 ) 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 0.589214 ) PseudoPot. # 1 for Se read from file: /home/autes/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: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.1473036), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2946072), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1473036), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2946072), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1473036), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2946072), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1473036), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2946072), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1473036), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2946072), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1473036), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2946072), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1473036), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2946072), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1473036), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2946072), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1473036), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2946072), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1473036), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2946072), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1473036), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1473036), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1473036), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1473036), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1473036), 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: 102735 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 22277 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 136, 32) NL pseudopotentials 0.06 Mb ( 68, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2141) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 136, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 23.99837, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.7 secs total energy = -161.60772533 Ry Harris-Foulkes estimate = -161.65711194 Ry estimated scf accuracy < 0.13186014 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.7 total cpu time spent up to now is 75.1 secs total energy = -161.61189804 Ry Harris-Foulkes estimate = -161.63653175 Ry estimated scf accuracy < 0.09136646 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 2.5 total cpu time spent up to now is 78.3 secs total energy = -161.62439044 Ry Harris-Foulkes estimate = -161.62955584 Ry estimated scf accuracy < 0.03033925 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.5 total cpu time spent up to now is 81.0 secs total energy = -161.62707621 Ry Harris-Foulkes estimate = -161.62692112 Ry estimated scf accuracy < 0.00212437 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.85E-06, avg # of iterations = 2.9 total cpu time spent up to now is 84.2 secs total energy = -161.62728711 Ry Harris-Foulkes estimate = -161.62736389 Ry estimated scf accuracy < 0.00041250 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 1.1 total cpu time spent up to now is 86.8 secs total energy = -161.62728829 Ry Harris-Foulkes estimate = -161.62731173 Ry estimated scf accuracy < 0.00006560 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.4 total cpu time spent up to now is 90.8 secs total energy = -161.62730412 Ry Harris-Foulkes estimate = -161.62731459 Ry estimated scf accuracy < 0.00003377 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.3 total cpu time spent up to now is 93.9 secs total energy = -161.62730977 Ry Harris-Foulkes estimate = -161.62730928 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 3.8 total cpu time spent up to now is 98.1 secs total energy = -161.62731015 Ry Harris-Foulkes estimate = -161.62730995 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 101.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -49.6986 -49.6986 -26.3683 -26.3683 -25.7134 -25.7134 -25.7072 -25.7072 -6.0588 -6.0588 -4.6307 -4.6307 2.5333 2.5333 5.5057 5.5057 5.6453 5.6453 7.8761 7.8761 8.3564 8.3564 8.3616 8.3616 8.3624 8.3624 8.5187 8.5187 8.5541 8.5541 11.1122 11.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9528 0.9528 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 ( 2810 PWs) bands (ev): -49.6986 -49.6986 -26.3684 -26.3684 -25.7136 -25.7136 -25.7071 -25.7071 -5.9146 -5.9146 -4.8663 -4.8663 3.0969 3.0969 5.5333 5.5333 5.6708 5.6708 6.6875 6.6875 8.0901 8.0901 8.3501 8.3501 8.3523 8.3523 8.4092 8.4092 9.0022 9.0022 11.2719 11.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.2946 ( 2786 PWs) bands (ev): -49.6986 -49.6986 -26.3683 -26.3683 -25.7136 -25.7136 -25.7070 -25.7070 -5.6641 -5.6641 -5.2026 -5.2026 4.1065 4.1065 5.3066 5.3066 5.5648 5.5648 5.6975 5.6975 7.9775 7.9775 8.2966 8.2966 8.3438 8.3438 8.3476 8.3476 9.1134 9.1134 11.4293 11.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 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 ( 2777 PWs) bands (ev): -49.6975 -49.6975 -26.3723 -26.3723 -25.7177 -25.7177 -25.7117 -25.7117 -5.8925 -5.8925 -4.5758 -4.5758 2.7558 2.7558 5.1943 5.1943 5.6305 5.6305 6.8530 6.8530 7.5363 7.5363 7.9718 7.9718 8.4028 8.4028 8.9516 8.9516 9.0487 9.0487 10.8588 10.8588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1473 ( 2798 PWs) bands (ev): -49.6975 -49.6975 -26.3725 -26.3725 -25.7178 -25.7178 -25.7119 -25.7119 -5.7560 -5.7560 -4.7891 -4.7891 3.2484 3.2484 5.1543 5.1543 5.6145 5.6145 6.5861 6.5861 7.1429 7.1429 7.6050 7.6050 8.4674 8.4674 9.0472 9.0472 9.4411 9.4411 10.8218 10.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.2946 ( 2806 PWs) bands (ev): -49.6975 -49.6975 -26.3725 -26.3725 -25.7178 -25.7178 -25.7119 -25.7119 -5.5073 -5.5073 -5.1130 -5.1130 4.2485 4.2485 4.5966 4.5966 5.6617 5.6617 6.2211 6.2211 6.7752 6.7752 7.4607 7.4607 8.4802 8.4802 8.9917 8.9917 9.6065 9.6065 10.7470 10.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2791 PWs) bands (ev): -49.6949 -49.6949 -26.3828 -26.3828 -25.7387 -25.7387 -25.7119 -25.7119 -5.4422 -5.4422 -4.4451 -4.4451 3.3731 3.3731 4.4669 4.4669 5.0816 5.0816 5.6910 5.6910 6.8660 6.8660 7.1640 7.1640 8.2156 8.2156 9.2479 9.2479 9.3114 9.3114 11.0357 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2785 PWs) bands (ev): -49.6949 -49.6949 -26.3828 -26.3828 -25.7386 -25.7386 -25.7119 -25.7119 -5.3419 -5.3419 -4.5815 -4.5815 3.4850 3.4850 4.5773 4.5773 4.9196 4.9196 5.6135 5.6135 7.0066 7.0066 7.3160 7.3160 8.1265 8.1265 9.3483 9.3483 9.7338 9.7338 10.4115 10.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2946 ( 2776 PWs) bands (ev): -49.6949 -49.6949 -26.3828 -26.3828 -25.7386 -25.7386 -25.7119 -25.7119 -5.0996 -5.0996 -4.8736 -4.8736 3.8463 3.8463 4.2981 4.2981 5.3992 5.3992 5.6655 5.6655 6.4787 6.4787 6.9695 6.9695 8.2402 8.2402 9.3567 9.3567 9.6628 9.6628 10.4804 10.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2776 PWs) bands (ev): -49.6923 -49.6923 -26.3938 -26.3938 -25.7594 -25.7594 -25.7111 -25.7111 -4.8709 -4.8709 -4.3448 -4.3448 3.2841 3.2841 4.2157 4.2157 4.3476 4.3476 5.6557 5.6557 6.0399 6.0399 6.5961 6.5961 8.0530 8.0530 9.2560 9.2560 9.5757 9.5757 11.1853 11.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2781 PWs) bands (ev): -49.6924 -49.6924 -26.3938 -26.3938 -25.7594 -25.7594 -25.7112 -25.7112 -4.8565 -4.8565 -4.3519 -4.3519 3.0872 3.0872 3.7288 3.7288 4.8270 4.8270 5.5259 5.5259 6.6740 6.6740 6.9110 6.9110 7.8900 7.8900 9.2808 9.2808 9.7680 9.7680 10.7573 10.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8785 0.8785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2946 ( 2786 PWs) bands (ev): -49.6924 -49.6924 -26.3939 -26.3939 -25.7594 -25.7594 -25.7112 -25.7112 -4.7067 -4.7067 -4.5196 -4.5196 3.1248 3.1248 3.5325 3.5325 5.2863 5.2863 5.5230 5.5230 6.4254 6.4254 6.8997 6.8997 7.9190 7.9190 9.3182 9.3182 9.6045 9.6045 10.9526 10.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4621 0.4621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2778 PWs) bands (ev): -49.6913 -49.6913 -26.3986 -26.3986 -25.7678 -25.7678 -25.7107 -25.7107 -4.4703 -4.4703 -4.4289 -4.4289 2.7250 2.7250 4.1171 4.1171 5.1116 5.1116 5.1812 5.1812 5.6167 5.6167 6.5163 6.5163 7.9906 7.9906 9.2523 9.2523 9.6376 9.6376 11.0915 11.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1473 ( 2794 PWs) bands (ev): -49.6913 -49.6913 -26.3987 -26.3987 -25.7679 -25.7679 -25.7108 -25.7108 -4.5433 -4.5433 -4.3439 -4.3439 2.6779 2.6779 3.6613 3.6613 5.0607 5.0607 5.4990 5.4990 6.0116 6.0116 6.7324 6.7324 7.9181 7.9181 9.2513 9.2513 9.6254 9.6254 11.2345 11.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4789 0.4789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2946 ( 2788 PWs) bands (ev): -49.6913 -49.6913 -26.3986 -26.3986 -25.7678 -25.7678 -25.7109 -25.7109 -4.5775 -4.5775 -4.2977 -4.2977 2.6492 2.6492 3.3406 3.3406 5.1537 5.1537 5.4228 5.4228 6.6095 6.6095 6.9630 6.9630 7.7431 7.7431 9.2498 9.2498 9.6080 9.6080 10.9786 10.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2793 PWs) bands (ev): -49.6957 -49.6957 -26.3797 -26.3797 -25.7319 -25.7319 -25.7127 -25.7127 -5.5836 -5.5836 -4.4819 -4.4819 3.1785 3.1785 4.7389 4.7389 5.4935 5.4935 5.7837 5.7837 6.6282 6.6282 7.5272 7.5272 8.4465 8.4465 9.2206 9.2206 9.2909 9.2909 10.7184 10.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2785 PWs) bands (ev): -49.6957 -49.6957 -26.3797 -26.3797 -25.7318 -25.7318 -25.7127 -25.7127 -5.4580 -5.4580 -4.6618 -4.6618 3.5046 3.5046 4.7337 4.7337 5.3730 5.3730 5.8576 5.8576 6.6266 6.6266 7.1024 7.1024 8.5540 8.5540 9.0953 9.0953 9.5609 9.5609 10.7975 10.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.2946 ( 2806 PWs) bands (ev): -49.6957 -49.6957 -26.3798 -26.3798 -25.7319 -25.7319 -25.7128 -25.7128 -5.2218 -5.2218 -4.9504 -4.9504 4.0553 4.0553 4.3983 4.3983 5.4695 5.4695 6.0073 6.0073 6.4666 6.4666 6.6745 6.6745 8.6178 8.6178 9.1112 9.1112 9.8308 9.8308 10.4376 10.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2781 PWs) bands (ev): -49.6931 -49.6931 -26.3903 -26.3903 -25.7519 -25.7519 -25.7131 -25.7131 -5.0684 -5.0684 -4.3574 -4.3574 3.8625 3.8625 4.0498 4.0498 4.4220 4.4220 5.4875 5.4875 5.9862 5.9862 6.6755 6.6755 8.4785 8.4785 9.3332 9.3332 9.5032 9.5032 10.5715 10.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2790 PWs) bands (ev): -49.6931 -49.6931 -26.3904 -26.3904 -25.7519 -25.7519 -25.7132 -25.7132 -4.9978 -4.9978 -4.4407 -4.4407 3.5267 3.5267 4.0037 4.0037 4.8288 4.8288 5.4488 5.4488 6.1725 6.1725 6.8706 6.8706 8.3572 8.3572 9.3073 9.3073 9.7143 9.7143 10.3427 10.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.2946 ( 2788 PWs) bands (ev): -49.6931 -49.6931 -26.3904 -26.3904 -25.7519 -25.7519 -25.7132 -25.7132 -4.7871 -4.7871 -4.6771 -4.6771 3.5492 3.5492 3.8328 3.8328 5.3698 5.3698 5.5462 5.5462 6.1070 6.1070 6.4435 6.4435 8.5039 8.5039 9.1388 9.1388 9.6321 9.6321 10.6821 10.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2781 PWs) bands (ev): -49.6913 -49.6913 -26.3982 -26.3982 -25.7659 -25.7659 -25.7132 -25.7132 -4.5725 -4.5725 -4.3302 -4.3302 3.0198 3.0198 4.1184 4.1184 4.7901 4.7901 5.3095 5.3095 5.6600 5.6600 5.8827 5.8827 8.5450 8.5450 9.2821 9.2821 9.5897 9.5897 10.8020 10.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2785 PWs) bands (ev): -49.6913 -49.6913 -26.3982 -26.3982 -25.7659 -25.7659 -25.7133 -25.7133 -4.6002 -4.6002 -4.2907 -4.2907 2.9289 2.9289 3.6853 3.6853 4.9691 4.9691 5.3320 5.3320 5.9249 5.9249 6.3277 6.3277 8.3547 8.3547 9.3229 9.3229 9.6127 9.6127 10.6353 10.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.2946 ( 2788 PWs) bands (ev): -49.6913 -49.6913 -26.3982 -26.3982 -25.7659 -25.7659 -25.7133 -25.7133 -4.5451 -4.5451 -4.3461 -4.3461 2.9362 2.9362 3.4432 3.4432 5.1259 5.1259 5.3636 5.3636 6.0667 6.0667 6.4251 6.4251 8.2812 8.2812 9.2716 9.2716 9.5188 9.5188 10.7710 10.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2780 PWs) bands (ev): -49.6913 -49.6913 -26.3977 -26.3977 -25.7637 -25.7637 -25.7160 -25.7160 -4.6230 -4.6230 -4.2834 -4.2834 3.5700 3.5700 3.9868 3.9868 4.6239 4.6239 4.8631 4.8631 5.3770 5.3770 6.1067 6.1067 8.8339 8.8339 9.4322 9.4322 9.5273 9.5273 10.2733 10.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2783 PWs) bands (ev): -49.6913 -49.6913 -26.3978 -26.3978 -25.7637 -25.7637 -25.7160 -25.7160 -4.5744 -4.5744 -4.3322 -4.3322 3.4959 3.4959 3.6634 3.6634 4.8073 4.8073 5.2172 5.2172 5.3963 5.3963 6.0944 6.0944 8.8029 8.8029 9.2684 9.2684 9.4500 9.4500 10.4488 10.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.2946 ( 2804 PWs) bands (ev): -49.6913 -49.6913 -26.3979 -26.3979 -25.7638 -25.7638 -25.7161 -25.7161 -4.4746 -4.4746 -4.4323 -4.4323 3.4055 3.4055 3.4998 3.4998 4.9674 4.9674 5.1651 5.1651 5.7720 5.7720 6.0235 6.0235 8.8196 8.8196 9.0096 9.0096 9.4515 9.4515 10.7433 10.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2794 PWs) bands (ev): -49.6905 -49.6905 -26.4008 -26.4008 -25.7685 -25.7685 -25.7174 -25.7174 -4.3606 -4.3606 -4.3077 -4.3077 3.3113 3.3113 3.9881 3.9881 4.3673 4.3673 5.1531 5.1531 5.3351 5.3351 5.6392 5.6392 8.9645 8.9645 9.4257 9.4257 9.5436 9.5436 10.4266 10.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2778 PWs) bands (ev): -49.6905 -49.6905 -26.4008 -26.4008 -25.7684 -25.7684 -25.7173 -25.7173 -4.3697 -4.3697 -4.2940 -4.2940 3.3102 3.3102 3.7643 3.7643 4.3387 4.3387 5.1882 5.1882 5.5240 5.5240 5.7515 5.7515 8.8825 8.8825 9.2966 9.2966 9.4200 9.4200 10.6327 10.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.2946 ( 2772 PWs) bands (ev): -49.6905 -49.6905 -26.4007 -26.4007 -25.7684 -25.7684 -25.7173 -25.7173 -4.3761 -4.3761 -4.2829 -4.2829 3.3022 3.3022 3.5781 3.5781 4.4915 4.4915 4.8866 4.8866 5.7261 5.7261 5.9908 5.9908 8.7711 8.7711 9.2466 9.2466 9.2897 9.2897 10.9606 10.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2798 PWs) bands (ev): -49.6975 -49.6975 -26.3725 -26.3725 -25.7178 -25.7178 -25.7119 -25.7119 -5.7518 -5.7518 -4.7956 -4.7956 3.2665 3.2665 5.1239 5.1239 5.6841 5.6841 6.7094 6.7094 7.0792 7.0792 7.4401 7.4401 8.4797 8.4797 8.9703 8.9703 9.3463 9.3463 10.7283 10.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2785 PWs) bands (ev): -49.6949 -49.6949 -26.3828 -26.3828 -25.7386 -25.7386 -25.7119 -25.7119 -5.3064 -5.3064 -4.6318 -4.6318 3.6354 3.6354 4.4979 4.4979 5.2510 5.2510 5.7478 5.7478 6.4993 6.4993 6.8169 6.8169 8.2806 8.2806 9.2577 9.2577 9.2944 9.2944 11.0735 11.0735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2781 PWs) bands (ev): -49.6924 -49.6924 -26.3938 -26.3938 -25.7594 -25.7594 -25.7112 -25.7112 -4.7374 -4.7374 -4.4960 -4.4960 3.2497 3.2497 3.8688 3.8688 5.1885 5.1885 5.5614 5.5614 5.6881 5.6881 6.6448 6.6448 8.0695 8.0695 9.2851 9.2851 9.4594 9.4594 11.2790 11.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2790 PWs) bands (ev): -49.6931 -49.6931 -26.3904 -26.3904 -25.7519 -25.7519 -25.7132 -25.7132 -4.9523 -4.9523 -4.4992 -4.4992 3.6523 3.6523 4.0812 4.0812 4.9261 4.9261 5.5509 5.5509 5.9498 5.9498 6.3470 6.3470 8.6077 8.6077 9.0965 9.0965 9.5210 9.5210 10.7548 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2785 PWs) bands (ev): -49.6913 -49.6913 -26.3982 -26.3982 -25.7659 -25.7659 -25.7133 -25.7133 -4.4779 -4.4779 -4.4251 -4.4251 3.0036 3.0036 3.7557 3.7557 5.1474 5.1474 5.3941 5.3941 5.6389 5.6389 6.0012 6.0012 8.5211 8.5211 9.2180 9.2180 9.5180 9.5180 10.8185 10.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.9170 ev ! total energy = -161.62731040 Ry Harris-Foulkes estimate = -161.62731017 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.08955268 Ry hartree contribution = 47.31620468 Ry xc contribution = -31.44862252 Ry ewald contribution = -98.40525092 Ry smearing contrib. (-TS) = -0.00008896 Ry convergence has been achieved in 10 iterations Writing output data file TiSe2.save init_run : 5.03s CPU 25.03s WALL ( 1 calls) electrons : 36.90s CPU 48.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 3.52s WALL ( 1 calls) potinit : 0.52s CPU 2.75s WALL ( 1 calls) Called by electrons: c_bands : 28.76s CPU 35.80s WALL ( 11 calls) sum_band : 5.40s CPU 5.88s WALL ( 11 calls) v_of_rho : 0.47s CPU 1.50s WALL ( 11 calls) v_h : 0.08s CPU 0.10s WALL ( 11 calls) v_xc : 0.39s CPU 0.97s WALL ( 11 calls) newd : 1.48s CPU 2.10s WALL ( 11 calls) mix_rho : 0.32s CPU 1.48s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 805 calls) cegterg : 27.52s CPU 27.67s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.35s WALL ( 385 calls) addusdens : 0.66s CPU 0.74s WALL ( 11 calls) Called by *egterg: h_psi : 18.02s CPU 19.11s WALL ( 1303 calls) s_psi : 0.97s CPU 1.13s WALL ( 1303 calls) g_psi : 0.01s CPU 0.03s WALL ( 883 calls) cdiaghg : 4.83s CPU 4.91s WALL ( 1233 calls) cegterg:over : 1.90s CPU 1.63s WALL ( 883 calls) cegterg:upda : 0.07s CPU 0.35s WALL ( 883 calls) cegterg:last : 0.04s CPU 0.15s WALL ( 385 calls) Called by h_psi: h_psi:vloc : 15.81s CPU 16.28s WALL ( 1303 calls) h_psi:vnl : 2.19s CPU 2.79s WALL ( 1303 calls) add_vuspsi : 0.46s CPU 0.79s WALL ( 1303 calls) General routines calbec : 2.35s CPU 2.23s WALL ( 1688 calls) fft : 0.70s CPU 1.82s WALL ( 335 calls) ffts : 0.08s CPU 0.24s WALL ( 88 calls) fftw : 17.78s CPU 18.07s WALL ( 143480 calls) interpolate : 0.22s CPU 0.59s WALL ( 88 calls) Parallel routines fft_scatter : 14.25s CPU 14.65s WALL ( 143903 calls) PWSCF : 0m47.23s CPU 1m48.02s WALL This run was terminated on: 12:37:48 21May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=