Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 31 8 1457 1457 216 Max 32 32 9 1462 1462 227 Sum 1135 1135 313 52491 52491 7993 bravais-lattice index = 14 lattice parameter (alat) = 7.1375 a.u. unit-cell volume = 541.7524 (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)= 7.137495 celldm(2)= 1.000000 celldm(3)= 1.720413 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 1.720413 ) 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 0.581256 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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 Te 6.00 127.60000 Te( 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 0.1453139), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2906279), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1453139), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2906279), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1453139), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2906279), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1453139), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2906279), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1453139), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2906279), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1453139), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2906279), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1453139), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2906279), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1453139), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2906279), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1453139), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2906279), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1453139), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2906279), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1453139), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1453139), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1453139), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1453139), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1453139), 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: 52491 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 376, 32) NL pseudopotentials 0.29 Mb ( 188, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1460) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 376, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 23.88763, renormalised to 24.00000 Starting wfc are 16 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 5.9 total cpu time spent up to now is 10.9 secs total energy = -172.60124025 Ry Harris-Foulkes estimate = -172.63886865 Ry estimated scf accuracy < 0.06646476 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 4.5 total cpu time spent up to now is 14.4 secs total energy = -172.57595621 Ry Harris-Foulkes estimate = -172.64741919 Ry estimated scf accuracy < 0.18808242 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 3.3 total cpu time spent up to now is 17.2 secs total energy = -172.60321450 Ry Harris-Foulkes estimate = -172.65219798 Ry estimated scf accuracy < 0.23513414 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.7 secs total energy = -172.62408927 Ry Harris-Foulkes estimate = -172.62486980 Ry estimated scf accuracy < 0.00283197 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 4.4 total cpu time spent up to now is 22.9 secs total energy = -172.62541510 Ry Harris-Foulkes estimate = -172.62544365 Ry estimated scf accuracy < 0.00017540 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-07, avg # of iterations = 1.9 total cpu time spent up to now is 25.1 secs total energy = -172.62542417 Ry Harris-Foulkes estimate = -172.62543087 Ry estimated scf accuracy < 0.00002801 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.6 total cpu time spent up to now is 27.7 secs total energy = -172.62543080 Ry Harris-Foulkes estimate = -172.62543129 Ry estimated scf accuracy < 0.00000235 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-09, avg # of iterations = 2.5 total cpu time spent up to now is 30.0 secs total energy = -172.62543105 Ry Harris-Foulkes estimate = -172.62543110 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-10, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs total energy = -172.62543111 Ry Harris-Foulkes estimate = -172.62543113 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 1.5 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6557 PWs) bands (ev): -49.5200 -49.5200 -26.1915 -26.1915 -25.5466 -25.5466 -25.5232 -25.5232 -4.4156 -4.4156 -2.9055 -2.9055 2.7235 2.7235 6.1499 6.1499 6.4388 6.4388 8.0799 8.0799 8.3237 8.3237 8.3822 8.3822 8.3929 8.3929 9.1246 9.1246 9.4145 9.4145 10.8316 10.8316 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 0.0002 0.0002 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 0.1453 ( 6539 PWs) bands (ev): -49.5200 -49.5200 -26.1915 -26.1915 -25.5466 -25.5466 -25.5232 -25.5232 -4.2545 -4.2545 -3.2007 -3.2007 3.3600 3.3600 6.1851 6.1851 6.4691 6.4691 6.8613 6.8613 8.3710 8.3710 8.3758 8.3758 8.5166 8.5166 9.0102 9.0102 9.2420 9.2420 11.0426 11.0426 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 0.0000-0.2906 ( 6562 PWs) bands (ev): -49.5200 -49.5200 -26.1915 -26.1915 -25.5466 -25.5466 -25.5232 -25.5232 -3.9038 -3.9038 -3.6725 -3.6725 4.6349 4.6349 5.2755 5.2755 6.2377 6.2377 6.5008 6.5008 8.3694 8.3694 8.3701 8.3701 8.4009 8.4009 9.0090 9.0090 9.0914 9.0914 11.2387 11.2387 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 0.1443-0.0000 ( 6539 PWs) bands (ev): -49.5196 -49.5196 -26.1935 -26.1935 -25.5506 -25.5506 -25.5233 -25.5233 -4.2434 -4.2434 -2.8178 -2.8178 2.9315 2.9315 5.8318 5.8318 6.3593 6.3593 7.1930 7.1930 7.9050 7.9050 8.2837 8.2837 8.3883 8.3883 9.0109 9.0109 9.3425 9.3425 10.7031 10.7031 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 0.9897 0.9897 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 0.1453 ( 6539 PWs) bands (ev): -49.5196 -49.5196 -26.1935 -26.1935 -25.5506 -25.5506 -25.5233 -25.5233 -4.0893 -4.0893 -3.0899 -3.0899 3.5058 3.5058 5.8070 5.8070 6.3221 6.3221 6.8586 6.8586 7.4255 7.4255 7.9867 7.9867 8.5021 8.5021 9.2419 9.2419 9.6066 9.6066 10.6347 10.6347 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 0.1914 0.1914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2906 ( 6540 PWs) bands (ev): -49.5196 -49.5196 -26.1935 -26.1935 -25.5506 -25.5506 -25.5233 -25.5233 -3.7402 -3.7402 -3.5490 -3.5490 4.7508 4.7508 4.9742 4.9742 6.2984 6.2984 6.5500 6.5500 7.1677 7.1677 7.8617 7.8617 8.5078 8.5078 9.1744 9.1744 9.6381 9.6381 10.5511 10.5511 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6554 PWs) bands (ev): -49.5185 -49.5185 -26.1985 -26.1985 -25.5605 -25.5605 -25.5232 -25.5232 -3.7628 -3.7628 -2.5997 -2.5997 3.5155 3.5155 4.9097 4.9097 5.5525 5.5525 6.3518 6.3518 7.1863 7.1863 7.5541 7.5541 8.1824 8.1824 9.1487 9.1487 9.2624 9.2624 10.8648 10.8648 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 0.1453 ( 6536 PWs) bands (ev): -49.5185 -49.5185 -26.1985 -26.1985 -25.5605 -25.5605 -25.5232 -25.5232 -3.6401 -3.6401 -2.7898 -2.7898 3.7703 3.7703 5.0678 5.0678 5.2561 5.2561 6.2595 6.2595 7.3054 7.3054 7.6854 7.6854 8.1197 8.1197 9.3616 9.3616 9.6612 9.6612 10.2330 10.2330 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 0.2887-0.2906 ( 6536 PWs) bands (ev): -49.5185 -49.5185 -26.1985 -26.1985 -25.5605 -25.5605 -25.5232 -25.5232 -3.3032 -3.3032 -3.2073 -3.2073 4.2989 4.2989 4.7362 4.7362 5.7708 5.7708 6.2833 6.2833 6.5542 6.5542 7.4338 7.4338 8.2561 8.2561 9.3828 9.3828 9.5693 9.5693 10.2269 10.2269 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 ( 6558 PWs) bands (ev): -49.5174 -49.5174 -26.2037 -26.2037 -25.5705 -25.5705 -25.5228 -25.5228 -3.1096 -3.1096 -2.4099 -2.4099 3.5801 3.5801 4.3350 4.3350 4.6786 4.6786 6.2218 6.2218 6.3870 6.3870 7.0117 7.0117 8.0543 8.0543 9.1454 9.1454 9.4049 9.4049 10.7031 10.7031 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1453 ( 6542 PWs) bands (ev): -49.5174 -49.5174 -26.2037 -26.2037 -25.5705 -25.5705 -25.5228 -25.5228 -3.0633 -3.0633 -2.4557 -2.4557 3.3659 3.3659 4.0042 4.0042 5.0776 5.0776 6.1242 6.1242 6.9401 6.9401 7.4171 7.4171 7.8616 7.8616 9.1810 9.1810 9.6355 9.6355 10.3030 10.3030 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2906 ( 6544 PWs) bands (ev): -49.5174 -49.5174 -26.2037 -26.2037 -25.5705 -25.5705 -25.5228 -25.5228 -2.8584 -2.8584 -2.6945 -2.6945 3.4749 3.4749 3.7417 3.7417 5.6169 5.6169 6.1330 6.1330 6.5866 6.5866 7.4033 7.4033 7.9291 7.9291 9.2333 9.2333 9.4647 9.4647 10.5719 10.5719 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 0.9422 0.9422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6572 PWs) bands (ev): -49.5170 -49.5170 -26.2059 -26.2059 -25.5746 -25.5746 -25.5226 -25.5226 -2.6490 -2.6490 -2.4568 -2.4568 3.0014 3.0014 4.2112 4.2112 5.2670 5.2670 5.5398 5.5398 6.2577 6.2577 6.8848 6.8848 8.0041 8.0041 9.1333 9.1333 9.4640 9.4640 10.3962 10.3962 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 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1453 ( 6548 PWs) bands (ev): -49.5170 -49.5170 -26.2059 -26.2059 -25.5746 -25.5746 -25.5226 -25.5226 -2.6592 -2.6592 -2.4292 -2.4292 2.9416 2.9416 3.7590 3.7590 5.3572 5.3572 6.0808 6.0808 6.2741 6.2741 7.1792 7.1792 7.9440 7.9440 9.1325 9.1325 9.4560 9.4560 10.7610 10.7610 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 0.8455 0.8455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2906 ( 6552 PWs) bands (ev): -49.5170 -49.5170 -26.2059 -26.2059 -25.5746 -25.5746 -25.5226 -25.5226 -2.6669 -2.6669 -2.4039 -2.4039 2.9276 2.9276 3.3998 3.3998 5.5014 5.5014 6.0218 6.0218 6.8546 6.8546 7.5130 7.5130 7.7128 7.7128 9.1310 9.1310 9.4428 9.4428 10.5836 10.5836 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 ( 6556 PWs) bands (ev): -49.5188 -49.5188 -26.1970 -26.1970 -25.5575 -25.5575 -25.5234 -25.5234 -3.9164 -3.9164 -2.6633 -2.6633 3.3293 3.3293 5.2874 5.2874 6.0487 6.0487 6.2860 6.2860 7.0282 7.0282 7.8591 7.8591 8.3442 8.3442 9.1440 9.1440 9.4110 9.4110 10.4929 10.4929 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1453 ( 6543 PWs) bands (ev): -49.5188 -49.5188 -26.1970 -26.1970 -25.5575 -25.5575 -25.5234 -25.5234 -3.7725 -3.7725 -2.8974 -2.8974 3.7607 3.7607 5.3175 5.3175 5.8345 5.8345 6.3806 6.3806 6.9674 6.9674 7.3996 7.3996 8.5124 8.5124 9.1432 9.1432 9.5154 9.5154 10.5464 10.5464 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 0.2165-0.2906 ( 6518 PWs) bands (ev): -49.5188 -49.5188 -26.1970 -26.1970 -25.5575 -25.5575 -25.5234 -25.5234 -3.4353 -3.4353 -3.3190 -3.3190 4.5125 4.5125 4.8826 4.8826 5.9792 5.9792 6.4069 6.4069 6.6891 6.6891 7.0680 7.0680 8.5832 8.5832 9.2142 9.2142 9.7806 9.7806 10.2457 10.2457 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 ( 6536 PWs) bands (ev): -49.5177 -49.5177 -26.2022 -26.2022 -25.5673 -25.5673 -25.5233 -25.5233 -3.3432 -3.3432 -2.4459 -2.4459 3.9926 3.9926 4.3831 4.3831 4.8508 4.8508 6.0122 6.0122 6.3482 6.3482 7.0042 7.0042 8.4433 8.4433 9.2688 9.2688 9.3739 9.3739 10.3319 10.3319 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 0.1453 ( 6543 PWs) bands (ev): -49.5177 -49.5177 -26.2022 -26.2022 -25.5673 -25.5673 -25.5233 -25.5233 -3.2480 -3.2480 -2.5729 -2.5729 3.8115 3.8115 4.3787 4.3787 5.1260 5.1260 5.9698 5.9698 6.5254 6.5254 7.1969 7.1969 8.3201 8.3201 9.2362 9.2362 9.6080 9.6080 10.0024 10.0024 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 0.3608-0.2906 ( 6540 PWs) bands (ev): -49.5177 -49.5177 -26.2022 -26.2022 -25.5673 -25.5673 -25.5233 -25.5233 -2.9647 -2.9647 -2.9037 -2.9037 3.9335 3.9335 4.1790 4.1790 5.7084 5.7084 6.1023 6.1023 6.3616 6.3616 6.7078 6.7078 8.5091 8.5091 9.0755 9.0755 9.4967 9.4967 10.2807 10.2807 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 ( 6553 PWs) bands (ev): -49.5170 -49.5170 -26.2058 -26.2058 -25.5742 -25.5742 -25.5232 -25.5232 -2.7431 -2.7431 -2.3696 -2.3696 3.2894 3.2894 4.2917 4.2917 5.0068 5.0068 5.7478 5.7478 5.9409 5.9409 6.2948 6.2948 8.5754 8.5754 9.1667 9.1667 9.4333 9.4333 10.3904 10.3904 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 0.1453 ( 6552 PWs) bands (ev): -49.5170 -49.5170 -26.2058 -26.2058 -25.5742 -25.5742 -25.5232 -25.5232 -2.7393 -2.7393 -2.3578 -2.3578 3.1759 3.1759 3.8767 3.8767 5.2270 5.2270 5.8040 5.8040 6.2253 6.2253 6.7010 6.7010 8.3715 8.3715 9.2096 9.2096 9.4758 9.4758 10.2184 10.2184 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 0.5052-0.2906 ( 6546 PWs) bands (ev): -49.5170 -49.5170 -26.2058 -26.2058 -25.5742 -25.5742 -25.5232 -25.5232 -2.6457 -2.6457 -2.4539 -2.4539 3.2196 3.2196 3.5737 3.5737 5.4391 5.4391 5.8094 5.8094 6.3949 6.3949 6.8149 6.8149 8.2848 8.2848 9.1507 9.1507 9.3676 9.3676 10.3597 10.3597 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 ( 6556 PWs) bands (ev): -49.5170 -49.5170 -26.2057 -26.2057 -25.5737 -25.5737 -25.5238 -25.5238 -2.8049 -2.8049 -2.3149 -2.3149 3.8632 3.8632 4.1815 4.1815 4.8335 4.8335 5.2664 5.2664 5.7307 5.7307 6.4027 6.4027 8.7901 8.7901 9.2925 9.2925 9.4517 9.4517 9.9590 9.9590 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 0.1453 ( 6555 PWs) bands (ev): -49.5170 -49.5170 -26.2057 -26.2057 -25.5737 -25.5737 -25.5238 -25.5238 -2.7375 -2.7375 -2.3862 -2.3862 3.7740 3.7740 3.9017 3.9017 5.0480 5.0480 5.5902 5.5902 5.6748 5.6748 6.4711 6.4711 8.7361 8.7361 9.1756 9.1756 9.3098 9.3098 10.0733 10.0733 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 0.4330-0.2906 ( 6542 PWs) bands (ev): -49.5170 -49.5170 -26.2057 -26.2057 -25.5736 -25.5736 -25.5238 -25.5238 -2.6026 -2.6026 -2.5252 -2.5252 3.6579 3.6579 3.7829 3.7829 5.1845 5.1845 5.4166 5.4166 6.2485 6.2485 6.3706 6.3706 8.7476 8.7476 8.8838 8.8838 9.3110 9.3110 10.3666 10.3666 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 ( 6550 PWs) bands (ev): -49.5167 -49.5167 -26.2072 -26.2072 -25.5762 -25.5762 -25.5241 -25.5241 -2.4604 -2.4604 -2.3407 -2.3407 3.5072 3.5072 4.2197 4.2197 4.6945 4.6945 5.4109 5.4109 5.6412 5.6412 5.9174 5.9174 8.9412 8.9412 9.3015 9.3015 9.4214 9.4214 10.0565 10.0565 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 0.1453 ( 6568 PWs) bands (ev): -49.5167 -49.5167 -26.2072 -26.2072 -25.5762 -25.5762 -25.5241 -25.5241 -2.4500 -2.4500 -2.3417 -2.3417 3.5170 3.5170 3.9849 3.9849 4.5724 4.5724 5.3723 5.3723 5.9026 5.9026 6.1579 6.1579 8.8387 8.8387 9.1505 9.1505 9.2807 9.2807 10.2517 10.2517 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 0.5774-0.2906 ( 6542 PWs) bands (ev): -49.5167 -49.5167 -26.2072 -26.2072 -25.5762 -25.5762 -25.5241 -25.5241 -2.4387 -2.4387 -2.3435 -2.3435 3.5293 3.5293 3.7688 3.7688 4.6927 4.6927 5.0241 5.0241 6.1842 6.1842 6.4610 6.4610 8.6839 8.6839 9.0786 9.0786 9.1607 9.1607 10.6138 10.6138 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 0.1443-0.1453 ( 6539 PWs) bands (ev): -49.5196 -49.5196 -26.1935 -26.1935 -25.5506 -25.5506 -25.5233 -25.5233 -4.0859 -4.0859 -3.0957 -3.0957 3.5201 3.5201 5.7756 5.7756 6.4085 6.4085 6.9041 6.9041 7.4592 7.4592 7.8509 7.8509 8.4936 8.4936 9.1200 9.1200 9.4456 9.4456 10.5066 10.5066 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1453 ( 6536 PWs) bands (ev): -49.5185 -49.5185 -26.1985 -26.1985 -25.5605 -25.5605 -25.5232 -25.5232 -3.6116 -3.6116 -2.8355 -2.8355 3.8826 3.8826 5.0257 5.0257 5.6126 5.6126 6.3905 6.3905 6.7042 6.7042 7.2491 7.2491 8.2864 8.2864 9.1375 9.1375 9.2521 9.2521 10.8693 10.8693 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 0.4330-0.1453 ( 6542 PWs) bands (ev): -49.5174 -49.5174 -26.2037 -26.2037 -25.5705 -25.5705 -25.5228 -25.5228 -2.9689 -2.9689 -2.5841 -2.5841 3.5451 3.5451 4.1311 4.1311 5.3691 5.3691 5.8779 5.8779 6.2982 6.2982 7.0773 7.0773 8.0894 8.0894 9.1798 9.1798 9.2898 9.2898 10.9929 10.9929 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1453 ( 6543 PWs) bands (ev): -49.5177 -49.5177 -26.2022 -26.2022 -25.5673 -25.5673 -25.5233 -25.5233 -3.2118 -3.2118 -2.6258 -2.6258 3.9151 3.9151 4.5081 4.5081 5.2042 5.2042 5.9831 5.9831 6.3100 6.3100 6.7113 6.7113 8.5890 8.5890 9.0243 9.0243 9.3864 9.3864 10.4360 10.4360 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 0.5052-0.1453 ( 6552 PWs) bands (ev): -49.5170 -49.5170 -26.2058 -26.2058 -25.5742 -25.5742 -25.5232 -25.5232 -2.6473 -2.6473 -2.4679 -2.4679 3.2790 3.2790 3.9098 3.9098 5.3958 5.3958 5.8202 5.8202 5.9379 5.9379 6.4222 6.4222 8.5670 8.5670 9.0899 9.0899 9.3607 9.3607 10.4250 10.4250 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 7.9671 ev ! total energy = -172.62543112 Ry Harris-Foulkes estimate = -172.62543112 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.43863878 Ry hartree contribution = 47.27942268 Ry xc contribution = -47.56164481 Ry ewald contribution = -92.90450742 Ry smearing contrib. (-TS) = -0.00006279 Ry convergence has been achieved in 10 iterations Writing output data file TiTe2.save init_run : 0.94s CPU 1.03s WALL ( 1 calls) electrons : 32.17s CPU 32.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.68s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.62s CPU 28.12s WALL ( 11 calls) sum_band : 4.04s CPU 4.09s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.47s CPU 0.49s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 805 calls) cegterg : 25.61s CPU 25.94s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.77s WALL ( 385 calls) addusdens : 0.22s CPU 0.23s WALL ( 11 calls) Called by *egterg: h_psi : 17.11s CPU 17.40s WALL ( 1948 calls) s_psi : 0.56s CPU 0.61s WALL ( 1948 calls) g_psi : 0.07s CPU 0.05s WALL ( 1528 calls) cdiaghg : 5.97s CPU 5.88s WALL ( 1878 calls) cegterg:over : 0.74s CPU 0.74s WALL ( 1528 calls) cegterg:upda : 0.69s CPU 0.81s WALL ( 1528 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 421 calls) cdiaghg:chol : 0.34s CPU 0.36s WALL ( 1878 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 1878 calls) cdiaghg:para : 0.39s CPU 0.37s WALL ( 3756 calls) Called by h_psi: h_psi:vloc : 15.07s CPU 15.49s WALL ( 1948 calls) h_psi:vnl : 1.98s CPU 1.86s WALL ( 1948 calls) add_vuspsi : 1.00s CPU 0.94s WALL ( 1948 calls) General routines calbec : 1.26s CPU 1.16s WALL ( 2333 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) fftw : 16.66s CPU 17.22s WALL ( 169044 calls) Parallel routines fft_scatter : 5.57s CPU 5.79s WALL ( 169255 calls) PWSCF : 35.44s CPU 37.43s WALL This run was terminated on: 21:17:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=