Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:41:34 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 11 2547 2491 349 Max 44 44 12 2556 2519 356 Sum 3115 3103 847 183585 180381 25323 bravais-lattice index = 14 lattice parameter (alat) = 11.8637 a.u. unit-cell volume = 1865.5254 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.863700 celldm(2)= 1.000000 celldm(3)= 1.290061 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 1.290061 ) 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 0.775157 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) W 28.00 183.84000 W ( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2583858), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2583858), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2583858), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2583858), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2583858), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 183585 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 180381 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 646, 188) NL pseudopotentials 1.83 Mb ( 323, 372) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2556) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.41 Mb ( 646, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.13 Mb ( 372, 2, 188) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 155.85383, renormalised to 156.00000 Starting wfc are 136 randomized atomic wfcs + 52 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 40.9 secs total energy = -1810.59435320 Ry Harris-Foulkes estimate = -1814.83385306 Ry estimated scf accuracy < 5.31681976 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.9 total cpu time spent up to now is 64.1 secs total energy = -1808.70903593 Ry Harris-Foulkes estimate = -1818.06264347 Ry estimated scf accuracy < 27.41790749 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 5.0 total cpu time spent up to now is 91.5 secs total energy = -1782.81890040 Ry Harris-Foulkes estimate = -1832.78634814 Ry estimated scf accuracy < 48507.99421048 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 9.4 total cpu time spent up to now is 114.1 secs total energy = -1813.36029841 Ry Harris-Foulkes estimate = -1813.83552936 Ry estimated scf accuracy < 1.67098182 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 6.8 total cpu time spent up to now is 133.9 secs total energy = -1813.53400639 Ry Harris-Foulkes estimate = -1813.58491353 Ry estimated scf accuracy < 0.22962686 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 6.3 total cpu time spent up to now is 156.4 secs total energy = -1813.56149396 Ry Harris-Foulkes estimate = -1813.57385283 Ry estimated scf accuracy < 0.10557413 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 1.4 total cpu time spent up to now is 170.7 secs total energy = -1813.56766767 Ry Harris-Foulkes estimate = -1813.56889230 Ry estimated scf accuracy < 0.04363110 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.7 total cpu time spent up to now is 184.7 secs total energy = -1813.56834686 Ry Harris-Foulkes estimate = -1813.56863548 Ry estimated scf accuracy < 0.05820320 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 197.7 secs total energy = -1813.56854964 Ry Harris-Foulkes estimate = -1813.56864026 Ry estimated scf accuracy < 0.04984087 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.1 secs total energy = -1813.56861757 Ry Harris-Foulkes estimate = -1813.56868851 Ry estimated scf accuracy < 0.04556971 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 224.6 secs total energy = -1813.56863031 Ry Harris-Foulkes estimate = -1813.56869021 Ry estimated scf accuracy < 0.04058029 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 237.9 secs total energy = -1813.56738262 Ry Harris-Foulkes estimate = -1813.56865461 Ry estimated scf accuracy < 0.03532548 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 252.7 secs total energy = -1813.56798360 Ry Harris-Foulkes estimate = -1813.56862751 Ry estimated scf accuracy < 0.02438638 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.7 total cpu time spent up to now is 266.6 secs total energy = -1813.56828936 Ry Harris-Foulkes estimate = -1813.56830196 Ry estimated scf accuracy < 0.00004971 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 4.4 total cpu time spent up to now is 289.3 secs total energy = -1813.56830304 Ry Harris-Foulkes estimate = -1813.56832291 Ry estimated scf accuracy < 0.00005176 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 306.6 secs total energy = -1813.56830962 Ry Harris-Foulkes estimate = -1813.56831052 Ry estimated scf accuracy < 0.00000371 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 326.6 secs total energy = -1813.56831184 Ry Harris-Foulkes estimate = -1813.56831273 Ry estimated scf accuracy < 0.00000327 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.4 total cpu time spent up to now is 340.8 secs total energy = -1813.56831169 Ry Harris-Foulkes estimate = -1813.56831202 Ry estimated scf accuracy < 0.00000104 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-10, avg # of iterations = 3.2 total cpu time spent up to now is 359.1 secs total energy = -1813.56831196 Ry Harris-Foulkes estimate = -1813.56831198 Ry estimated scf accuracy < 0.00000009 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 1.7 total cpu time spent up to now is 373.2 secs total energy = -1813.56831197 Ry Harris-Foulkes estimate = -1813.56831197 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-12, avg # of iterations = 3.9 total cpu time spent up to now is 393.4 secs total energy = -1813.56831197 Ry Harris-Foulkes estimate = -1813.56831197 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-12, avg # of iterations = 2.1 total cpu time spent up to now is 407.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22543 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8725 -37.8725 -37.8723 -37.8723 -28.4651 -28.4651 -28.4639 -28.4639 -28.2946 -28.2946 -28.2940 -28.2940 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1872 -10.1872 -10.0477 -10.0477 -9.5196 -9.5196 -9.5017 -9.5017 -9.1695 -9.1695 -9.1556 -9.1556 -9.0858 -9.0858 -9.0772 -9.0772 -3.6279 -3.6279 -3.6221 -3.6221 -3.6048 -3.6048 -3.5976 -3.5976 -3.4182 -3.4182 -3.3368 -3.3368 -2.7430 -2.7430 -2.6786 -2.6786 -1.4520 -1.4520 -1.4445 -1.4445 -1.4423 -1.4423 -1.4369 -1.4369 -1.4269 -1.4269 -1.4225 -1.4225 -1.2594 -1.2594 -1.1800 -1.1800 -1.1551 -1.1551 -0.5991 -0.5991 -0.5522 -0.5522 -0.5173 -0.5173 2.0400 2.0400 2.1638 2.1638 2.3795 2.3795 2.9696 2.9696 3.0348 3.0348 3.0586 3.0586 3.1194 3.1194 3.2527 3.2527 3.4273 3.4273 3.4913 3.4913 3.5338 3.5338 3.5845 3.5845 3.6950 3.6950 4.0477 4.0477 4.5820 4.5820 4.9283 4.9283 4.9875 4.9875 5.2114 5.2114 5.2947 5.2947 5.7566 5.7566 5.8600 5.8600 5.8981 5.8981 6.0941 6.0941 6.1192 6.1192 6.2305 6.2305 6.2671 6.2671 6.8035 6.8035 6.9856 6.9856 10.7529 10.7529 11.1774 11.1774 11.3593 11.3593 11.4133 11.4133 11.8503 11.8503 11.9630 11.9630 11.9831 11.9831 12.1922 12.1922 12.2929 12.2929 12.7235 12.7235 12.9079 12.9079 13.1611 13.1611 13.3499 13.3499 13.5002 13.5002 13.5119 13.5119 13.5173 13.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2584 ( 22502 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8725 -37.8725 -37.8723 -37.8723 -28.4651 -28.4651 -28.4639 -28.4639 -28.2946 -28.2946 -28.2940 -28.2940 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1777 -10.1777 -10.0508 -10.0508 -9.5354 -9.5354 -9.4902 -9.4902 -9.1786 -9.1786 -9.1472 -9.1472 -9.0840 -9.0840 -9.0790 -9.0790 -3.6275 -3.6275 -3.6226 -3.6226 -3.6074 -3.6074 -3.6016 -3.6016 -3.4180 -3.4180 -3.3358 -3.3358 -2.7432 -2.7432 -2.6785 -2.6785 -1.4616 -1.4616 -1.4545 -1.4545 -1.4421 -1.4421 -1.4352 -1.4352 -1.4318 -1.4318 -1.4242 -1.4242 -1.2599 -1.2599 -1.1789 -1.1789 -1.1526 -1.1526 -0.5993 -0.5993 -0.5528 -0.5528 -0.5198 -0.5198 1.7992 1.7992 2.0631 2.0631 2.6819 2.6819 2.9475 2.9475 2.9982 2.9982 3.0229 3.0229 3.0776 3.0776 3.3703 3.3703 3.4502 3.4502 3.5454 3.5454 3.5812 3.5812 3.6003 3.6003 3.6736 3.6736 4.4732 4.4732 4.6534 4.6534 4.7657 4.7657 4.9591 4.9591 5.2268 5.2268 5.4698 5.4698 5.5749 5.5749 5.8843 5.8843 5.9236 5.9236 6.0137 6.0137 6.0410 6.0410 6.2364 6.2364 6.2609 6.2609 6.5170 6.5170 7.0335 7.0335 10.7149 10.7149 11.1744 11.1744 11.1997 11.1997 11.5971 11.5971 11.6420 11.6420 11.7883 11.7883 12.1315 12.1315 12.2953 12.2953 12.3936 12.3936 12.6361 12.6361 12.8715 12.8715 13.0053 13.0053 13.0068 13.0068 13.3893 13.3893 13.4715 13.4715 13.5364 13.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 22527 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8725 -37.8725 -37.8723 -37.8723 -28.4649 -28.4649 -28.4641 -28.4641 -28.2945 -28.2945 -28.2941 -28.2941 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1609 -10.1609 -10.0594 -10.0594 -9.5237 -9.5237 -9.4795 -9.4795 -9.1900 -9.1900 -9.1427 -9.1427 -9.0946 -9.0946 -9.0887 -9.0887 -3.6310 -3.6310 -3.6273 -3.6273 -3.6052 -3.6052 -3.5992 -3.5992 -3.4167 -3.4167 -3.3368 -3.3368 -2.7440 -2.7440 -2.6782 -2.6782 -1.4580 -1.4580 -1.4529 -1.4529 -1.4435 -1.4435 -1.4408 -1.4408 -1.4300 -1.4300 -1.4245 -1.4245 -1.2560 -1.2560 -1.1783 -1.1783 -1.1543 -1.1543 -0.5979 -0.5979 -0.5556 -0.5556 -0.5178 -0.5178 1.9392 1.9392 2.1821 2.1821 2.2713 2.2713 2.4558 2.4558 2.8991 2.8991 3.0019 3.0019 3.1783 3.1783 3.2782 3.2782 3.3727 3.3727 3.6238 3.6238 3.7330 3.7330 3.9120 3.9120 3.9985 3.9985 4.1454 4.1454 4.5172 4.5172 4.8515 4.8515 5.0530 5.0530 5.3852 5.3852 5.5152 5.5152 5.8058 5.8058 5.8625 5.8625 5.9569 5.9569 6.0286 6.0286 6.0482 6.0482 6.1473 6.1473 6.1843 6.1843 6.7629 6.7629 7.1546 7.1546 10.6098 10.6098 10.8365 10.8365 11.1749 11.1749 11.4499 11.4499 11.5485 11.5485 11.8538 11.8538 12.0084 12.0084 12.1603 12.1603 12.3092 12.3092 12.7587 12.7587 12.8232 12.8232 13.0798 13.0798 13.2637 13.2637 13.4920 13.4920 13.5605 13.5605 13.6118 13.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2584 ( 22539 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8725 -37.8725 -37.8723 -37.8723 -28.4649 -28.4649 -28.4641 -28.4641 -28.2945 -28.2945 -28.2941 -28.2941 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1538 -10.1538 -10.0601 -10.0601 -9.5295 -9.5295 -9.4774 -9.4774 -9.1916 -9.1916 -9.1419 -9.1419 -9.0948 -9.0948 -9.0892 -9.0892 -3.6309 -3.6309 -3.6275 -3.6275 -3.6080 -3.6080 -3.6025 -3.6025 -3.4166 -3.4166 -3.3360 -3.3360 -2.7441 -2.7441 -2.6780 -2.6780 -1.4661 -1.4661 -1.4562 -1.4562 -1.4496 -1.4496 -1.4428 -1.4428 -1.4320 -1.4320 -1.4260 -1.4260 -1.2566 -1.2566 -1.1777 -1.1777 -1.1520 -1.1520 -0.5986 -0.5986 -0.5565 -0.5565 -0.5200 -0.5200 1.7634 1.7634 1.9559 1.9559 2.4583 2.4583 2.5453 2.5453 2.8782 2.8782 3.0318 3.0318 3.1818 3.1818 3.4047 3.4047 3.4818 3.4818 3.5938 3.5938 3.6998 3.6998 3.8696 3.8696 4.0438 4.0438 4.5163 4.5163 4.7453 4.7453 4.8556 4.8556 5.0352 5.0352 5.2029 5.2029 5.5557 5.5557 5.7327 5.7327 5.8445 5.8445 5.9106 5.9106 5.9257 5.9257 5.9586 5.9586 6.1315 6.1315 6.1804 6.1804 6.5886 6.5886 7.2125 7.2125 10.4708 10.4708 10.6663 10.6663 11.0480 11.0480 11.5382 11.5382 11.7154 11.7154 11.8273 11.8273 11.9451 11.9451 12.2888 12.2888 12.4773 12.4773 12.5545 12.5545 12.8961 12.8961 13.0311 13.0311 13.1412 13.1412 13.2267 13.2267 13.3640 13.3640 13.5903 13.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22518 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8724 -37.8724 -37.8724 -37.8724 -28.4647 -28.4647 -28.4643 -28.4643 -28.2944 -28.2944 -28.2942 -28.2942 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1226 -10.1226 -10.0830 -10.0830 -9.5053 -9.5053 -9.4825 -9.4825 -9.1855 -9.1855 -9.1551 -9.1551 -9.1076 -9.1076 -9.0932 -9.0932 -3.6337 -3.6337 -3.6327 -3.6327 -3.6040 -3.6040 -3.6024 -3.6024 -3.4151 -3.4151 -3.3368 -3.3368 -2.7449 -2.7449 -2.6779 -2.6779 -1.4616 -1.4616 -1.4614 -1.4614 -1.4480 -1.4480 -1.4432 -1.4432 -1.4325 -1.4325 -1.4270 -1.4270 -1.2526 -1.2526 -1.1767 -1.1767 -1.1536 -1.1536 -0.5973 -0.5973 -0.5586 -0.5586 -0.5182 -0.5182 1.8357 1.8357 1.9873 1.9873 2.2283 2.2283 2.5614 2.5614 2.7916 2.7916 2.8880 2.8880 3.0270 3.0270 3.3189 3.3189 3.3435 3.3435 3.6274 3.6274 3.8588 3.8588 3.8767 3.8767 4.2525 4.2525 4.5655 4.5655 4.5689 4.5689 4.9677 4.9677 5.2374 5.2374 5.2908 5.2908 5.6907 5.6907 5.7222 5.7222 5.8065 5.8065 5.9305 5.9305 5.9740 5.9740 6.0148 6.0148 6.1487 6.1487 6.3695 6.3695 6.4540 6.4540 7.3693 7.3693 10.4966 10.4966 10.7145 10.7145 10.9843 10.9843 11.1165 11.1165 11.7306 11.7306 11.7714 11.7714 11.9186 11.9186 12.0218 12.0218 12.2167 12.2167 12.6948 12.6948 12.7894 12.7894 13.0358 13.0358 13.2404 13.2404 13.5266 13.5266 13.6115 13.6115 13.6809 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2584 ( 22552 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8724 -37.8724 -37.8724 -37.8724 -28.4647 -28.4647 -28.4643 -28.4643 -28.2944 -28.2944 -28.2942 -28.2942 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1200 -10.1200 -10.0792 -10.0792 -9.5011 -9.5011 -9.4895 -9.4895 -9.1791 -9.1791 -9.1641 -9.1641 -9.1039 -9.1039 -9.0966 -9.0966 -3.6337 -3.6337 -3.6329 -3.6329 -3.6071 -3.6071 -3.6051 -3.6051 -3.4152 -3.4152 -3.3361 -3.3361 -2.7450 -2.7450 -2.6776 -2.6776 -1.4665 -1.4665 -1.4645 -1.4645 -1.4527 -1.4527 -1.4500 -1.4500 -1.4334 -1.4334 -1.4286 -1.4286 -1.2533 -1.2533 -1.1765 -1.1765 -1.1513 -1.1513 -0.5986 -0.5986 -0.5598 -0.5598 -0.5200 -0.5200 1.7554 1.7554 1.8057 1.8057 2.1816 2.1816 2.5020 2.5020 2.8749 2.8749 3.0821 3.0821 3.2111 3.2111 3.3408 3.3408 3.3890 3.3890 3.5924 3.5924 3.7780 3.7780 4.0699 4.0699 4.3577 4.3577 4.6008 4.6008 4.7597 4.7597 5.0198 5.0198 5.2759 5.2759 5.3521 5.3521 5.5652 5.5652 5.6590 5.6590 5.8062 5.8062 5.8258 5.8258 5.9023 5.9023 5.9210 5.9210 6.0251 6.0251 6.1351 6.1351 6.6204 6.6204 7.3147 7.3147 10.4273 10.4273 10.5244 10.5244 10.7622 10.7622 11.3314 11.3314 11.7466 11.7466 11.8502 11.8502 11.9473 11.9473 12.1063 12.1063 12.2564 12.2564 12.4688 12.4688 12.6702 12.6702 13.0018 13.0018 13.0830 13.0830 13.4286 13.4286 13.4714 13.4714 13.6218 13.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22543 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8724 -37.8724 -37.8724 -37.8724 -28.4647 -28.4647 -28.4643 -28.4643 -28.2944 -28.2944 -28.2942 -28.2942 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1245 -10.1245 -10.0810 -10.0810 -9.5118 -9.5118 -9.4749 -9.4749 -9.1887 -9.1887 -9.1439 -9.1439 -9.1275 -9.1275 -9.0824 -9.0824 -3.6351 -3.6351 -3.6312 -3.6312 -3.6047 -3.6047 -3.6019 -3.6019 -3.4152 -3.4152 -3.3368 -3.3368 -2.7449 -2.7449 -2.6779 -2.6779 -1.4648 -1.4648 -1.4562 -1.4562 -1.4471 -1.4471 -1.4457 -1.4457 -1.4360 -1.4360 -1.4238 -1.4238 -1.2526 -1.2526 -1.1768 -1.1768 -1.1536 -1.1536 -0.5972 -0.5972 -0.5588 -0.5588 -0.5184 -0.5184 1.8681 1.8681 2.0322 2.0322 2.1160 2.1160 2.4983 2.4983 2.8788 2.8788 3.0037 3.0037 3.0931 3.0931 3.1895 3.1895 3.2401 3.2401 3.4502 3.4502 4.0642 4.0642 4.1785 4.1785 4.2117 4.2117 4.4486 4.4486 4.5531 4.5531 4.8420 4.8420 5.1706 5.1706 5.4194 5.4194 5.5973 5.5973 5.7272 5.7272 5.8545 5.8545 5.8794 5.8794 6.0164 6.0164 6.0384 6.0384 6.1019 6.1019 6.3281 6.3281 6.5614 6.5614 7.3236 7.3236 10.3805 10.3805 10.7237 10.7237 11.0973 11.0973 11.3151 11.3151 11.6584 11.6584 11.7525 11.7525 11.9417 11.9417 11.9952 11.9952 12.2622 12.2622 12.4573 12.4573 12.7696 12.7696 13.1671 13.1671 13.3755 13.3755 13.5301 13.5301 13.6778 13.6778 13.7735 13.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2584 ( 22550 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8724 -37.8724 -37.8724 -37.8724 -28.4647 -28.4647 -28.4643 -28.4643 -28.2944 -28.2944 -28.2942 -28.2942 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1206 -10.1206 -10.0786 -10.0786 -9.5127 -9.5127 -9.4764 -9.4764 -9.1875 -9.1875 -9.1472 -9.1472 -9.1278 -9.1278 -9.0826 -9.0826 -3.6352 -3.6352 -3.6311 -3.6311 -3.6076 -3.6076 -3.6048 -3.6048 -3.4152 -3.4152 -3.3361 -3.3361 -2.7450 -2.7450 -2.6776 -2.6776 -1.4675 -1.4675 -1.4619 -1.4619 -1.4542 -1.4542 -1.4490 -1.4490 -1.4368 -1.4368 -1.4261 -1.4261 -1.2533 -1.2533 -1.1766 -1.1766 -1.1513 -1.1513 -0.5982 -0.5982 -0.5600 -0.5600 -0.5202 -0.5202 1.7686 1.7686 1.8604 1.8604 2.1064 2.1064 2.4080 2.4080 2.9850 2.9850 3.0865 3.0865 3.1706 3.1706 3.3213 3.3213 3.4340 3.4340 3.4735 3.4735 3.9256 3.9256 4.1497 4.1497 4.4616 4.4616 4.5471 4.5471 4.7653 4.7653 4.9603 4.9603 5.1388 5.1388 5.3075 5.3075 5.4743 5.4743 5.6530 5.6530 5.7826 5.7826 5.8841 5.8841 5.9470 5.9470 5.9960 5.9960 6.0868 6.0868 6.1557 6.1557 6.5771 6.5771 7.2554 7.2554 10.2246 10.2246 10.6402 10.6402 11.1071 11.1071 11.3416 11.3416 11.7152 11.7152 11.8312 11.8312 11.9602 11.9602 12.1027 12.1027 12.1711 12.1711 12.4288 12.4288 12.7343 12.7343 12.9593 12.9593 13.1283 13.1283 13.2833 13.2833 13.4030 13.4030 13.5267 13.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2584 ( 22539 PWs) bands (ev): -66.2622 -66.2622 -66.2622 -66.2622 -37.8725 -37.8725 -37.8723 -37.8723 -28.4649 -28.4649 -28.4641 -28.4641 -28.2945 -28.2945 -28.2941 -28.2941 -21.8782 -21.8782 -21.8782 -21.8782 -21.8430 -21.8430 -21.8430 -21.8430 -21.8227 -21.8227 -21.8227 -21.8227 -19.6763 -19.6763 -19.6762 -19.6762 -19.6229 -19.6229 -19.6229 -19.6229 -19.5925 -19.5925 -19.5925 -19.5925 -19.5754 -19.5754 -19.5754 -19.5754 -10.1544 -10.1544 -10.0593 -10.0593 -9.5283 -9.5283 -9.4789 -9.4789 -9.1904 -9.1904 -9.1432 -9.1432 -9.0942 -9.0942 -9.0894 -9.0894 -3.6310 -3.6310 -3.6275 -3.6275 -3.6080 -3.6080 -3.6024 -3.6024 -3.4166 -3.4166 -3.3360 -3.3360 -2.7442 -2.7442 -2.6780 -2.6780 -1.4662 -1.4662 -1.4567 -1.4567 -1.4490 -1.4490 -1.4432 -1.4432 -1.4319 -1.4319 -1.4256 -1.4256 -1.2566 -1.2566 -1.1777 -1.1777 -1.1520 -1.1520 -0.5987 -0.5987 -0.5567 -0.5567 -0.5201 -0.5201 1.7475 1.7475 1.9662 1.9662 2.4028 2.4028 2.6451 2.6451 2.9124 2.9124 3.0937 3.0937 3.2161 3.2161 3.3029 3.3029 3.4202 3.4202 3.5154 3.5154 3.5882 3.5882 4.0229 4.0229 4.0879 4.0879 4.4701 4.4701 4.7166 4.7166 4.8484 4.8484 5.1294 5.1294 5.2507 5.2507 5.4672 5.4672 5.7126 5.7126 5.8314 5.8314 5.8792 5.8792 5.9921 5.9921 6.0347 6.0347 6.1449 6.1449 6.1813 6.1813 6.5104 6.5104 7.2029 7.2029 10.5087 10.5087 10.7735 10.7735 11.0169 11.0169 11.5189 11.5189 11.6776 11.6776 11.8246 11.8246 12.0343 12.0343 12.1377 12.1377 12.3289 12.3289 12.5342 12.5342 12.7073 12.7073 12.9707 12.9707 13.1953 13.1953 13.4351 13.4351 13.5772 13.5772 13.6631 13.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7953 ev ! total energy = -1813.56831197 Ry Harris-Foulkes estimate = -1813.56831197 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1173.84342004 Ry hartree contribution = 675.98476049 Ry xc contribution = -273.02252011 Ry ewald contribution = -1042.68713231 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Tl2WO4.save init_run : 9.00s CPU 5.70s WALL ( 1 calls) electrons : 537.17s CPU 399.99s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 4.33s WALL ( 1 calls) potinit : 0.26s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 414.64s CPU 335.02s WALL ( 22 calls) sum_band : 102.26s CPU 52.82s WALL ( 22 calls) v_of_rho : 0.69s CPU 0.35s WALL ( 23 calls) v_h : 0.08s CPU 0.04s WALL ( 23 calls) v_xc : 0.60s CPU 0.31s WALL ( 23 calls) newd : 19.08s CPU 11.57s WALL ( 23 calls) mix_rho : 0.80s CPU 0.41s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.02s CPU 0.52s WALL ( 405 calls) cegterg : 398.50s CPU 326.65s WALL ( 198 calls) Called by sum_band: sum_band:bec : 4.33s CPU 2.21s WALL ( 198 calls) addusdens : 2.36s CPU 1.41s WALL ( 22 calls) Called by *egterg: h_psi : 275.36s CPU 203.81s WALL ( 891 calls) s_psi : 10.29s CPU 10.27s WALL ( 891 calls) g_psi : 0.24s CPU 0.23s WALL ( 684 calls) cdiaghg : 78.00s CPU 78.32s WALL ( 882 calls) cegterg:over : 14.32s CPU 14.32s WALL ( 684 calls) cegterg:upda : 9.61s CPU 9.57s WALL ( 684 calls) cegterg:last : 4.48s CPU 4.49s WALL ( 207 calls) cdiaghg:chol : 2.80s CPU 2.84s WALL ( 882 calls) cdiaghg:inve : 2.36s CPU 2.44s WALL ( 882 calls) cdiaghg:para : 5.19s CPU 5.21s WALL ( 1764 calls) Called by h_psi: h_psi:vloc : 249.56s CPU 178.28s WALL ( 891 calls) h_psi:vnl : 25.22s CPU 25.02s WALL ( 891 calls) add_vuspsi : 12.93s CPU 12.84s WALL ( 891 calls) General routines calbec : 24.80s CPU 18.55s WALL ( 1089 calls) fft : 2.71s CPU 1.42s WALL ( 697 calls) ffts : 0.58s CPU 0.29s WALL ( 180 calls) fftw : 318.34s CPU 211.90s WALL ( 448144 calls) interpolate : 0.99s CPU 0.51s WALL ( 180 calls) Parallel routines fft_scatter : 215.98s CPU 156.96s WALL ( 449021 calls) PWSCF : 9m18.88s CPU 7m 0.29s WALL This run was terminated on: 20:48:34 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=