Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 5:26 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 336 100 28 17480 2820 421 Max 337 101 30 17485 2837 423 Sum 12121 3619 1027 629369 101893 15197 bravais-lattice index = 14 lattice parameter (alat) = 16.5156 a.u. unit-cell volume = 2269.7446 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 16.515638 celldm(2)= 1.000000 celldm(3)= 0.581782 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 0.581782 ) 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 1.718857 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4297142), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8594285), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4297142), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8594285), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4297142), wk = 0.0555556 k( 9) = ( 0.3333333 0.5773503 -0.8594285), wk = 0.0555556 k( 10) = ( -0.3333333 -0.5773503 0.4297142), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0555556 Dense grid: 629369 G-vectors FFT dimensions: ( 135, 135, 80) Smooth grid: 101893 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.47 Mb ( 716, 226) NL pseudopotentials 2.56 Mb ( 358, 468) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.13 Mb ( 17485) G-vector shells 0.06 Mb ( 7217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.88 Mb ( 716, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 3.23 Mb ( 468, 2, 226) Arrays for rho mixing 6.67 Mb ( 54675, 8) Initial potential from superposition of free atoms starting charge 187.98949, renormalised to 188.00000 Starting wfc are 266 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 30.9 secs total energy = -1524.84158801 Ry Harris-Foulkes estimate = -1533.99274982 Ry estimated scf accuracy < 11.35551735 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 65.4 secs total energy = -1511.53256643 Ry Harris-Foulkes estimate = -1556.30524534 Ry estimated scf accuracy < 203.39226850 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 5.0 total cpu time spent up to now is 102.8 secs total energy = -1508.12534430 Ry Harris-Foulkes estimate = -1537.03289899 Ry estimated scf accuracy < 23733.90429110 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 6.8 total cpu time spent up to now is 126.5 secs total energy = -1531.73827755 Ry Harris-Foulkes estimate = -1532.81541766 Ry estimated scf accuracy < 5.03324913 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.6 total cpu time spent up to now is 145.8 secs total energy = -1531.96476048 Ry Harris-Foulkes estimate = -1532.08348043 Ry estimated scf accuracy < 1.02299247 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 6.9 total cpu time spent up to now is 178.9 secs total energy = -1532.12672082 Ry Harris-Foulkes estimate = -1532.18525815 Ry estimated scf accuracy < 1.17148682 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 197.7 secs total energy = -1532.03373358 Ry Harris-Foulkes estimate = -1532.24024431 Ry estimated scf accuracy < 10.22988409 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.139E-04 0.000E+00 total cpu time spent up to now is 216.4 secs total energy = -1532.10291553 Ry Harris-Foulkes estimate = -1532.14872289 Ry estimated scf accuracy < 0.61217577 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.5 negative rho (up, down): 4.182E-04 0.000E+00 total cpu time spent up to now is 233.7 secs total energy = -1532.11298578 Ry Harris-Foulkes estimate = -1532.13561759 Ry estimated scf accuracy < 0.45721078 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.6 negative rho (up, down): 4.297E-04 0.000E+00 total cpu time spent up to now is 251.0 secs total energy = -1532.11549722 Ry Harris-Foulkes estimate = -1532.12682638 Ry estimated scf accuracy < 0.30607417 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 negative rho (up, down): 4.990E-04 0.000E+00 total cpu time spent up to now is 267.8 secs total energy = -1532.12261220 Ry Harris-Foulkes estimate = -1532.12326105 Ry estimated scf accuracy < 0.20771241 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 negative rho (up, down): 6.804E-04 0.000E+00 total cpu time spent up to now is 284.6 secs total energy = -1532.05362901 Ry Harris-Foulkes estimate = -1532.12441272 Ry estimated scf accuracy < 0.22632420 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 8.2 negative rho (up, down): 6.041E-04 0.000E+00 total cpu time spent up to now is 321.5 secs total energy = -1491.33915147 Ry Harris-Foulkes estimate = -1548.61179896 Ry estimated scf accuracy < 63160.10576133 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 7.2 negative rho (up, down): 5.534E-04 0.000E+00 total cpu time spent up to now is 358.9 secs total energy = -1532.06389533 Ry Harris-Foulkes estimate = -1531.85246431 Ry estimated scf accuracy < 0.06589956 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 2.0 negative rho (up, down): 5.390E-04 0.000E+00 total cpu time spent up to now is 377.1 secs total energy = -1532.11918113 Ry Harris-Foulkes estimate = -1532.06750860 Ry estimated scf accuracy < 0.15384177 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.395E-04 0.000E+00 total cpu time spent up to now is 394.0 secs total energy = -1532.12523795 Ry Harris-Foulkes estimate = -1532.11942972 Ry estimated scf accuracy < 0.16261491 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.135E-04 0.000E+00 total cpu time spent up to now is 410.9 secs total energy = -1532.12568785 Ry Harris-Foulkes estimate = -1532.12541127 Ry estimated scf accuracy < 0.17606614 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.262E-04 0.000E+00 total cpu time spent up to now is 427.7 secs total energy = -1532.12574233 Ry Harris-Foulkes estimate = -1532.12596806 Ry estimated scf accuracy < 0.16702302 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.234E-04 0.000E+00 total cpu time spent up to now is 444.5 secs total energy = -1532.12579713 Ry Harris-Foulkes estimate = -1532.12585801 Ry estimated scf accuracy < 0.15784426 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.193E-04 0.000E+00 total cpu time spent up to now is 461.3 secs total energy = -1532.12572244 Ry Harris-Foulkes estimate = -1532.12582263 Ry estimated scf accuracy < 0.15214309 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 5.158E-04 0.000E+00 total cpu time spent up to now is 478.2 secs total energy = -1532.12562230 Ry Harris-Foulkes estimate = -1532.12573692 Ry estimated scf accuracy < 0.14308186 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 negative rho (up, down): 4.535E-04 0.000E+00 total cpu time spent up to now is 495.1 secs total energy = -1532.12285212 Ry Harris-Foulkes estimate = -1532.12563134 Ry estimated scf accuracy < 0.13166067 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 2.0 negative rho (up, down): 4.933E-04 0.000E+00 total cpu time spent up to now is 513.0 secs total energy = -1532.12431610 Ry Harris-Foulkes estimate = -1532.12427688 Ry estimated scf accuracy < 0.00085930 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.57E-07, avg # of iterations = 10.6 negative rho (up, down): 5.048E-04 0.000E+00 total cpu time spent up to now is 540.7 secs total energy = -1532.12434781 Ry Harris-Foulkes estimate = -1532.12434898 Ry estimated scf accuracy < 0.00010399 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.53E-08, avg # of iterations = 7.2 negative rho (up, down): 5.070E-04 0.000E+00 total cpu time spent up to now is 565.1 secs total energy = -1532.12435968 Ry Harris-Foulkes estimate = -1532.12436470 Ry estimated scf accuracy < 0.00002322 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 5.6 negative rho (up, down): 5.040E-04 0.000E+00 total cpu time spent up to now is 586.8 secs total energy = -1532.12436363 Ry Harris-Foulkes estimate = -1532.12436371 Ry estimated scf accuracy < 0.00000801 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 3.8 negative rho (up, down): 5.032E-04 0.000E+00 total cpu time spent up to now is 608.4 secs total energy = -1532.12436415 Ry Harris-Foulkes estimate = -1532.12436418 Ry estimated scf accuracy < 0.00000055 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 5.2 negative rho (up, down): 5.033E-04 0.000E+00 total cpu time spent up to now is 639.6 secs total energy = -1532.12436437 Ry Harris-Foulkes estimate = -1532.12436445 Ry estimated scf accuracy < 0.00000269 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 2.0 negative rho (up, down): 5.031E-04 0.000E+00 total cpu time spent up to now is 658.2 secs total energy = -1532.12436439 Ry Harris-Foulkes estimate = -1532.12436441 Ry estimated scf accuracy < 0.00000008 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.8 negative rho (up, down): 5.030E-04 0.000E+00 total cpu time spent up to now is 680.1 secs total energy = -1532.12436441 Ry Harris-Foulkes estimate = -1532.12436441 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.7 negative rho (up, down): 5.030E-04 0.000E+00 total cpu time spent up to now is 697.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12693 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6047 -33.6047 -33.6012 -33.6012 -33.5894 -33.5894 -33.1846 -33.1846 -33.1839 -33.1839 -32.8313 -32.8313 -32.8273 -32.8273 -32.8157 -32.8157 -32.6932 -32.6932 -32.6872 -32.6872 -32.6600 -32.6600 -32.4025 -32.4025 -32.4018 -32.4018 -32.3147 -32.3147 -32.3136 -32.3136 -12.1992 -12.1992 -11.6542 -11.6542 -11.6433 -11.6433 -11.5562 -11.5562 -11.3960 -11.3960 -11.1833 -11.1833 -11.1681 -11.1681 -11.1295 -11.1295 -11.1200 -11.1200 -11.0960 -11.0960 -11.0661 -11.0661 -11.0653 -11.0653 -10.8276 -10.8276 -10.8184 -10.8184 -4.8030 -4.8030 -4.7940 -4.7940 -4.7938 -4.7938 -4.7636 -4.7636 -4.7495 -4.7495 -4.7396 -4.7396 -2.6418 -2.6418 -2.6328 -2.6328 -2.6287 -2.6287 -2.6231 -2.6231 -2.6147 -2.6147 -2.5963 -2.5963 -2.5834 -2.5834 -2.5534 -2.5534 -2.5503 -2.5503 0.5407 0.5407 0.5430 0.5430 0.6679 0.6679 0.6707 0.6707 0.8802 0.8802 0.9708 0.9708 1.1355 1.1355 1.2876 1.2876 1.2953 1.2953 1.5049 1.5049 1.5139 1.5139 1.6501 1.6501 1.6955 1.6955 1.7253 1.7253 1.7256 1.7256 2.0353 2.0353 2.1256 2.1256 2.1300 2.1300 2.1596 2.1596 2.4657 2.4657 2.4661 2.4661 2.5592 2.5592 2.6557 2.6557 2.8967 2.8967 2.9022 2.9022 2.9264 2.9264 2.9640 2.9640 2.9750 2.9750 3.1305 3.1305 3.2059 3.2059 3.2385 3.2385 3.4133 3.4133 3.4198 3.4198 3.4891 3.4891 3.8222 3.8222 3.8273 3.8273 4.0206 4.0206 4.1187 4.1187 4.2500 4.2500 4.2554 4.2554 4.5784 4.5784 4.5814 4.5814 4.7842 4.7842 5.2268 5.2268 5.2290 5.2290 7.0837 7.0837 7.1093 7.1093 7.9444 7.9444 8.2638 8.2638 8.2660 8.2660 8.4080 8.4080 8.4296 8.4296 8.4537 8.4537 8.6717 8.6717 8.6822 8.6822 8.7026 8.7026 8.9252 8.9252 8.9275 8.9275 9.4513 9.4513 9.4901 9.4901 9.7591 9.7591 9.8878 9.8878 9.9523 9.9523 9.9859 9.9859 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 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8.4123 8.4971 8.4971 8.7023 8.7023 8.7485 8.7807 8.7807 8.7959 8.8403 8.8403 8.8597 8.8603 9.5102 9.5242 9.5425 9.5425 9.7911 9.7911 10.0415 10.0906 10.1529 10.1529 10.1985 10.1985 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 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3.0135 3.0135 3.1319 3.1319 3.1434 3.1434 3.2601 3.2601 3.3272 3.3272 3.3555 3.3555 3.3618 3.3618 3.3682 3.3682 3.6503 3.6503 3.6523 3.6523 3.8387 3.8387 3.9181 3.9181 4.1911 4.1911 4.2142 4.2142 4.2206 4.2206 4.3426 4.3426 4.3594 4.3594 4.3678 4.3678 4.5310 4.5310 4.5314 4.5314 4.6417 4.6417 4.6550 4.6550 4.7889 4.7889 7.0556 7.0556 7.0777 7.0777 7.8153 7.8153 8.2277 8.2277 8.2556 8.2556 8.3908 8.3908 8.4137 8.4137 8.5503 8.5503 8.6584 8.6584 8.7304 8.7304 8.7527 8.7527 8.8800 8.8800 8.8842 8.8842 9.2116 9.2116 9.6004 9.6004 9.6147 9.6147 10.2544 10.2544 10.3078 10.3078 10.3889 10.3889 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 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10.1351 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 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4.0150 4.0191 4.0628 4.0683 4.1938 4.1999 4.3083 4.3138 4.4069 4.4096 4.5225 4.5260 4.6154 4.6187 4.7977 4.7992 4.9337 4.9358 4.9925 4.9977 7.2216 7.2284 7.2696 7.2816 7.7191 7.7322 8.1484 8.1536 8.3229 8.3297 8.3388 8.3573 8.4616 8.4752 8.5231 8.5353 8.5772 8.5863 8.6793 8.6949 8.7612 8.7759 8.8501 8.8522 8.8693 8.8770 9.5153 9.5470 9.6960 9.7489 9.8577 9.9019 10.0284 10.0726 10.0858 10.1019 10.1597 10.2166 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 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0.0000 0.0000 k = 0.0000 0.3849-0.8594 ( 12744 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6048 -33.6048 -33.6016 -33.6015 -33.5896 -33.5894 -33.1847 -33.1845 -33.1843 -33.1841 -32.8310 -32.8310 -32.8277 -32.8275 -32.8164 -32.8164 -32.6939 -32.6935 -32.6879 -32.6877 -32.6589 -32.6589 -32.4027 -32.4026 -32.4022 -32.4021 -32.3145 -32.3144 -32.3139 -32.3139 -12.0728 -12.0712 -11.7634 -11.7599 -11.6912 -11.6876 -11.4104 -11.4094 -11.3015 -11.2986 -11.1884 -11.1853 -11.1697 -11.1682 -11.1494 -11.1474 -11.1389 -11.1375 -11.0967 -11.0923 -11.0727 -11.0711 -11.0660 -11.0634 -10.8554 -10.8554 -10.8532 -10.8520 -4.7995 -4.7942 -4.7912 -4.7873 -4.7845 -4.7843 -4.7627 -4.7617 -4.7514 -4.7497 -4.7439 -4.7424 -2.6345 -2.6330 -2.6281 -2.6238 -2.6198 -2.6145 -2.6112 -2.6086 -2.6059 -2.6018 -2.5945 -2.5933 -2.5834 -2.5766 -2.5639 -2.5608 -2.5579 -2.5558 0.3603 0.3609 0.4087 0.4093 0.5167 0.5173 0.6942 0.6949 0.7649 0.7668 0.8404 0.8433 1.0077 1.0095 1.0522 1.0561 1.1449 1.1472 1.2710 1.2726 1.3114 1.3153 1.3659 1.3758 1.4259 1.4270 1.5524 1.5565 1.5901 1.6022 1.7037 1.7176 1.9050 1.9116 2.0031 2.0089 2.1344 2.1400 2.1767 2.1795 2.3843 2.3930 2.5002 2.5045 2.6980 2.7070 2.7548 2.7623 2.9411 2.9505 3.1341 3.1399 3.2120 3.2203 3.4386 3.4469 3.5016 3.5075 3.6054 3.6087 3.6972 3.7058 3.7613 3.7629 3.8154 3.8193 3.8306 3.8349 3.9248 3.9284 4.1118 4.1224 4.1587 4.1622 4.3397 4.3461 4.4348 4.4397 4.4920 4.4940 4.5199 4.5280 4.5466 4.5509 4.6566 4.6632 4.7410 4.7427 4.8617 4.8681 7.2051 7.2147 7.2602 7.2734 7.6924 7.7032 8.1782 8.1880 8.2730 8.2842 8.3215 8.3338 8.4128 8.4270 8.5037 8.5220 8.6089 8.6106 8.6345 8.6437 8.7669 8.7793 8.9045 8.9251 8.9298 8.9346 9.4156 9.4187 9.7035 9.7251 9.8546 9.8715 10.0389 10.1164 10.1372 10.1859 10.2654 10.3621 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12756 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6048 -33.6046 -33.6015 -33.6015 -33.5892 -33.5892 -33.1844 -33.1842 -33.1842 -33.1840 -32.8305 -32.8304 -32.8274 -32.8274 -32.8164 -32.8164 -32.6940 -32.6940 -32.6880 -32.6880 -32.6587 -32.6581 -32.4022 -32.4021 -32.4021 -32.4020 -32.3142 -32.3142 -32.3142 -32.3142 -12.0448 -12.0448 -11.8432 -11.8432 -11.8432 -11.8429 -11.3599 -11.3559 -11.3505 -11.3505 -11.1792 -11.1792 -11.1645 -11.1645 -11.1392 -11.1378 -11.1216 -11.1216 -11.0872 -11.0872 -11.0704 -11.0703 -11.0671 -11.0671 -10.8294 -10.8269 -10.8269 -10.8254 -4.8043 -4.8017 -4.8017 -4.7928 -4.7928 -4.7908 -4.7563 -4.7563 -4.7514 -4.7514 -4.7456 -4.7417 -2.6453 -2.6409 -2.6409 -2.6312 -2.6312 -2.6274 -2.6181 -2.6181 -2.6129 -2.6077 -2.6077 -2.6018 -2.5702 -2.5702 -2.5619 -2.5607 -2.5506 -2.5506 0.3269 0.3269 0.6853 0.6886 0.6901 0.6901 0.8217 0.8217 0.9698 0.9698 1.0403 1.0437 1.0437 1.0469 1.1883 1.1885 1.1963 1.1963 1.4049 1.4049 1.5178 1.5178 1.5190 1.5199 1.7281 1.7281 1.9360 1.9477 1.9477 1.9507 2.0540 2.0540 2.2228 2.2228 2.2685 2.2697 2.2697 2.2795 2.3418 2.3418 2.4896 2.4929 2.4929 2.4944 2.6378 2.6378 2.6485 2.6530 2.6530 2.6534 2.7827 2.7827 2.7980 2.8128 2.8196 2.8196 3.0920 3.0920 3.0997 3.1080 3.2105 3.2105 3.5983 3.5983 3.6123 3.6169 3.6467 3.6467 3.9216 3.9216 3.9235 3.9329 4.0414 4.0414 4.1248 4.1248 4.1313 4.1355 4.2006 4.2006 4.7188 4.7226 4.7251 4.7251 4.9187 4.9187 5.0388 5.0411 5.0411 5.0426 7.3629 7.3629 7.3780 7.3904 7.5912 7.5912 8.0677 8.0677 8.3630 8.3630 8.3669 8.3848 8.5012 8.5012 8.5060 8.5389 8.5389 8.5517 8.7622 8.7622 8.7655 8.7703 8.8565 8.8565 8.8675 8.8675 9.3714 9.3789 9.4024 9.4024 9.8019 9.8737 9.8737 9.9414 9.9770 9.9770 10.2059 10.2059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4297 ( 12750 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6048 -33.6047 -33.6015 -33.6015 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2.3663 2.3663 2.3672 2.4200 2.4200 2.7807 2.7865 2.7928 2.7928 2.9509 2.9509 2.9961 2.9961 3.0611 3.0611 3.0703 3.0733 3.2753 3.2811 3.2811 3.2831 3.3375 3.3375 3.7095 3.7095 3.7617 3.7622 3.7622 3.7664 4.0035 4.0041 4.0041 4.0213 4.2171 4.2219 4.2219 4.2308 4.2308 4.2337 4.2564 4.2564 4.6668 4.6668 4.7197 4.7272 4.7290 4.7290 4.8436 4.8483 4.8483 4.8539 7.3630 7.3630 7.3769 7.3884 7.5720 7.5720 8.0694 8.0694 8.3606 8.3606 8.3860 8.3935 8.5383 8.5383 8.5609 8.5887 8.5887 8.6013 8.7105 8.7105 8.7246 8.7410 8.8205 8.8205 8.8648 8.8648 9.4656 9.5230 9.5461 9.5461 9.9237 9.9237 10.0512 10.0512 10.0553 10.0629 10.2306 10.2306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.8594 ( 12726 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6049 -33.6047 -33.6016 -33.6016 -33.5894 -33.5894 -33.1846 -33.1844 -33.1844 -33.1841 -32.8307 -32.8306 -32.8276 -32.8276 -32.8167 -32.8167 -32.6940 -32.6940 -32.6880 -32.6880 -32.6587 -32.6581 -32.4025 -32.4024 -32.4024 -32.4023 -32.3142 -32.3142 -32.3142 -32.3142 -12.0112 -12.0112 -11.7875 -11.7865 -11.7865 -11.7855 -11.3255 -11.3244 -11.3171 -11.3171 -11.1932 -11.1932 -11.1670 -11.1670 -11.1522 -11.1508 -11.1385 -11.1385 -11.0836 -11.0836 -11.0757 -11.0753 -11.0684 -11.0684 -10.8569 -10.8550 -10.8550 -10.8538 -4.7968 -4.7943 -4.7943 -4.7862 -4.7854 -4.7854 -4.7584 -4.7584 -4.7524 -4.7524 -4.7459 -4.7433 -2.6314 -2.6293 -2.6293 -2.6204 -2.6204 -2.6181 -2.6130 -2.6130 -2.6053 -2.5982 -2.5982 -2.5954 -2.5765 -2.5765 -2.5648 -2.5644 -2.5569 -2.5569 0.3814 0.3822 0.3823 0.3823 0.3867 0.3867 0.7611 0.7611 0.8555 0.8555 0.8754 0.8821 0.8842 0.8842 1.1145 1.1198 1.1225 1.1225 1.3043 1.3043 1.3589 1.3589 1.3808 1.3808 1.3819 1.3928 1.4968 1.4968 1.6737 1.6737 1.6876 1.6879 2.0639 2.0730 2.0775 2.0775 2.1101 2.1101 2.3066 2.3133 2.3133 2.3221 2.4554 2.4554 2.6235 2.6360 2.6400 2.6400 2.9653 2.9653 3.1089 3.1089 3.2011 3.2011 3.2088 3.2109 3.5703 3.5703 3.6313 3.6342 3.6361 3.6361 3.8042 3.8042 3.8613 3.8613 3.8626 3.8675 3.9788 3.9864 3.9864 3.9977 4.1486 4.1486 4.3286 4.3383 4.3423 4.3423 4.4106 4.4106 4.6157 4.6157 4.6764 4.6787 4.6818 4.6818 4.8337 4.8337 4.8337 4.8355 7.3435 7.3435 7.3570 7.3699 7.5643 7.5643 8.0989 8.0989 8.2612 8.2612 8.2934 8.2965 8.4992 8.4992 8.5978 8.5980 8.5980 8.6236 8.7045 8.7045 8.7448 8.7534 8.7534 8.7684 8.9187 8.9187 9.6111 9.6661 9.6854 9.6854 9.9953 9.9953 10.0174 10.0754 10.0839 10.0839 10.2576 10.2578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.4297 ( 12750 PWs) bands (ev): -59.1419 -59.1419 -59.1394 -59.1394 -59.1394 -59.1394 -58.6749 -58.6749 -58.6749 -58.6749 -33.6048 -33.6047 -33.6015 -33.6015 -33.5893 -33.5893 -33.1845 -33.1843 -33.1843 -33.1840 -32.8306 -32.8305 -32.8275 -32.8275 -32.8165 -32.8165 -32.6940 -32.6940 -32.6880 -32.6880 -32.6587 -32.6581 -32.4023 -32.4023 -32.4023 -32.4021 -32.3142 -32.3142 -32.3142 -32.3142 -12.0284 -12.0284 -11.8165 -11.8159 -11.8159 -11.8151 -11.3420 -11.3401 -11.3336 -11.3336 -11.1846 -11.1846 -11.1664 -11.1664 -11.1470 -11.1413 -11.1292 -11.1292 -11.0854 -11.0854 -11.0747 -11.0705 -11.0678 -11.0678 -10.8434 -10.8416 -10.8416 -10.8406 -4.7995 -4.7990 -4.7990 -4.7891 -4.7883 -4.7883 -4.7569 -4.7569 -4.7524 -4.7524 -4.7463 -4.7421 -2.6366 -2.6350 -2.6350 -2.6244 -2.6241 -2.6241 -2.6170 -2.6170 -2.6101 -2.6036 -2.6036 -2.5965 -2.5733 -2.5733 -2.5642 -2.5632 -2.5540 -2.5540 0.3287 0.3287 0.4948 0.4961 0.4965 0.4965 0.7849 0.7849 0.9542 0.9577 0.9577 0.9602 0.9608 0.9608 1.1951 1.1976 1.2037 1.2037 1.4064 1.4064 1.5002 1.5002 1.5599 1.5623 1.5623 1.5696 1.6539 1.6539 1.7511 1.7511 1.7582 1.7602 2.0621 2.0723 2.0723 2.0826 2.2344 2.2344 2.3447 2.3469 2.3484 2.3484 2.4577 2.4577 2.6471 2.6592 2.6592 2.6593 2.7975 2.7975 2.8301 2.8301 3.0585 3.0676 3.0676 3.0737 3.3545 3.3551 3.3551 3.3564 3.4466 3.4466 3.6987 3.6987 3.7060 3.7100 3.7485 3.7485 3.9291 3.9295 3.9295 3.9415 4.0526 4.0526 4.2815 4.2815 4.2830 4.2864 4.3395 4.3395 4.7168 4.7197 4.7222 4.7222 4.8082 4.8082 4.9763 4.9772 4.9772 4.9827 7.3465 7.3465 7.3596 7.3746 7.5849 7.5849 8.0958 8.0958 8.2887 8.2887 8.2974 8.2979 8.4969 8.4969 8.5405 8.5575 8.5575 8.5803 8.7407 8.7407 8.7499 8.7581 8.7597 8.7597 8.8600 8.8600 9.6292 9.6355 9.6551 9.6551 9.9614 9.9855 9.9855 10.0365 10.0506 10.0506 10.2359 10.2359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0670 ev ! total energy = -1532.12436441 Ry Harris-Foulkes estimate = -1532.12436441 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -826.37375470 Ry hartree contribution = 500.85970353 Ry xc contribution = -301.44521034 Ry ewald contribution = -905.16510289 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 31 iterations Writing output data file Tl3V5O14.save init_run : 13.98s CPU 9.46s WALL ( 1 calls) electrons : 987.82s CPU 685.72s WALL ( 1 calls) Called by init_run: wfcinit : 8.99s CPU 5.83s WALL ( 1 calls) potinit : 0.56s CPU 0.48s WALL ( 1 calls) Called by electrons: c_bands : 633.26s CPU 489.88s WALL ( 31 calls) sum_band : 303.60s CPU 162.54s WALL ( 31 calls) v_of_rho : 3.29s CPU 1.74s WALL ( 32 calls) v_h : 0.25s CPU 0.14s WALL ( 32 calls) v_xc : 3.04s CPU 1.60s WALL ( 32 calls) newd : 45.17s CPU 30.03s WALL ( 32 calls) mix_rho : 1.83s CPU 0.94s WALL ( 31 calls) Called by c_bands: init_us_2 : 2.09s CPU 1.12s WALL ( 630 calls) cegterg : 608.06s CPU 476.67s WALL ( 310 calls) Called by sum_band: sum_band:bec : 13.25s CPU 6.71s WALL ( 310 calls) addusdens : 39.96s CPU 26.78s WALL ( 31 calls) Called by *egterg: h_psi : 393.58s CPU 262.53s WALL ( 1361 calls) s_psi : 30.06s CPU 29.99s WALL ( 1361 calls) g_psi : 0.47s CPU 0.51s WALL ( 1041 calls) cdiaghg : 122.42s CPU 124.35s WALL ( 1351 calls) cegterg:over : 22.78s CPU 22.70s WALL ( 1041 calls) cegterg:upda : 16.91s CPU 17.05s WALL ( 1041 calls) cegterg:last : 8.84s CPU 8.84s WALL ( 320 calls) cdiaghg:chol : 8.11s CPU 8.33s WALL ( 1351 calls) cdiaghg:inve : 6.20s CPU 6.37s WALL ( 1351 calls) cdiaghg:para : 12.04s CPU 12.30s WALL ( 2702 calls) Called by h_psi: h_psi:vloc : 334.02s CPU 204.90s WALL ( 1361 calls) h_psi:vnl : 57.14s CPU 55.93s WALL ( 1361 calls) add_vuspsi : 26.59s CPU 26.68s WALL ( 1361 calls) General routines calbec : 60.53s CPU 44.52s WALL ( 1671 calls) fft : 7.46s CPU 3.93s WALL ( 976 calls) ffts : 0.41s CPU 0.21s WALL ( 252 calls) fftw : 392.81s CPU 224.55s WALL ( 814380 calls) interpolate : 1.98s CPU 1.04s WALL ( 252 calls) Parallel routines fft_scatter : 135.27s CPU 87.75s WALL ( 815608 calls) PWSCF : 16m48.61s CPU 11m46.60s WALL This run was terminated on: 20:17:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=