Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:16:20 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 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 135 118 32 6519 5302 742 Max 136 119 33 6524 5320 746 Sum 4891 4267 1159 234811 191221 26777 bravais-lattice index = 14 lattice parameter (alat) = 18.3303 a.u. unit-cell volume = 4536.5380 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 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)= 18.330342 celldm(2)= 1.000000 celldm(3)= 0.850515 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 0.850515 ) 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 1.175758 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 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 [0,1,0] 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 [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 = 6 180 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 ) 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3919192), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3919192), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3919192), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.3919192), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 234811 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 191221 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.28 Mb ( 1332, 260) NL pseudopotentials 5.85 Mb ( 666, 576) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6524) G-vector shells 0.02 Mb ( 2905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.14 Mb ( 1332, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 4.57 Mb ( 576, 2, 260) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 215.98482, renormalised to 216.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 5.6 total cpu time spent up to now is 57.8 secs total energy = -1453.47548024 Ry Harris-Foulkes estimate = -1453.76038039 Ry estimated scf accuracy < 0.39446393 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 5.7 total cpu time spent up to now is 91.9 secs total energy = -1453.33357936 Ry Harris-Foulkes estimate = -1453.89909990 Ry estimated scf accuracy < 1.82354949 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 5.3 total cpu time spent up to now is 133.2 secs total energy = -1427.53384401 Ry Harris-Foulkes estimate = -1461.40937148 Ry estimated scf accuracy < 41121.77725679 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.83E-04, avg # of iterations = 13.7 total cpu time spent up to now is 167.2 secs total energy = -1453.52552856 Ry Harris-Foulkes estimate = -1453.45151331 Ry estimated scf accuracy < 1.65254315 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 190.1 secs total energy = -1453.33565793 Ry Harris-Foulkes estimate = -1453.82945179 Ry estimated scf accuracy < 32.87303122 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.9 total cpu time spent up to now is 214.7 secs total energy = -1453.64846399 Ry Harris-Foulkes estimate = -1453.65762216 Ry estimated scf accuracy < 0.11754537 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 3.1 total cpu time spent up to now is 232.6 secs total energy = -1453.65036188 Ry Harris-Foulkes estimate = -1453.66112833 Ry estimated scf accuracy < 0.13245310 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 248.5 secs total energy = -1453.65596642 Ry Harris-Foulkes estimate = -1453.65677775 Ry estimated scf accuracy < 0.08089764 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 264.4 secs total energy = -1453.65632554 Ry Harris-Foulkes estimate = -1453.65643979 Ry estimated scf accuracy < 0.07445889 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 280.3 secs total energy = -1453.65633606 Ry Harris-Foulkes estimate = -1453.65638355 Ry estimated scf accuracy < 0.06303565 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 296.1 secs total energy = -1453.65629356 Ry Harris-Foulkes estimate = -1453.65635003 Ry estimated scf accuracy < 0.05865139 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 312.0 secs total energy = -1453.65513482 Ry Harris-Foulkes estimate = -1453.65630270 Ry estimated scf accuracy < 0.05316767 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 329.0 secs total energy = -1453.65573138 Ry Harris-Foulkes estimate = -1453.65587932 Ry estimated scf accuracy < 0.00461600 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 8.0 total cpu time spent up to now is 351.8 secs total energy = -1453.65575701 Ry Harris-Foulkes estimate = -1453.65580224 Ry estimated scf accuracy < 0.00138277 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 368.5 secs total energy = -1453.65577295 Ry Harris-Foulkes estimate = -1453.65578147 Ry estimated scf accuracy < 0.00038665 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 1.4 total cpu time spent up to now is 384.9 secs total energy = -1453.65577552 Ry Harris-Foulkes estimate = -1453.65577690 Ry estimated scf accuracy < 0.00004000 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.3 total cpu time spent up to now is 401.1 secs total energy = -1453.65577601 Ry Harris-Foulkes estimate = -1453.65577629 Ry estimated scf accuracy < 0.00001150 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 2.4 total cpu time spent up to now is 418.4 secs total energy = -1453.65577620 Ry Harris-Foulkes estimate = -1453.65577631 Ry estimated scf accuracy < 0.00000207 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-10, avg # of iterations = 3.4 total cpu time spent up to now is 436.9 secs total energy = -1453.65577629 Ry Harris-Foulkes estimate = -1453.65577631 Ry estimated scf accuracy < 0.00000049 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 2.7 total cpu time spent up to now is 454.5 secs total energy = -1453.65577630 Ry Harris-Foulkes estimate = -1453.65577630 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.7 total cpu time spent up to now is 475.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23805 PWs) bands (ev): -9.5695 -9.5695 -9.2568 -9.2568 -8.5739 -8.5739 -8.5720 -8.5720 -8.3807 -8.3807 -8.3763 -8.3763 -6.4718 -6.4718 -6.3451 -6.3451 -6.0748 -6.0748 -6.0736 -6.0736 -5.7975 -5.7975 -5.7113 -5.7113 -5.6537 -5.6537 -5.5939 -5.5939 -5.5926 -5.5926 -5.5703 -5.5703 -5.5617 -5.5617 -5.5614 -5.5614 -5.5479 -5.5479 -5.5478 -5.5478 -5.5462 -5.5462 -5.5002 -5.5002 -4.2829 -4.2829 -4.0858 -4.0858 -3.7006 -3.7006 -3.6186 -3.6186 -3.5997 -3.5997 -3.5642 -3.5642 -3.5332 -3.5332 -3.4637 -3.4637 -3.4372 -3.4372 -3.4336 -3.4336 -3.3964 -3.3964 -3.3922 -3.3922 -3.3811 -3.3811 -3.3750 -3.3750 -3.3739 -3.3739 -3.3721 -3.3721 -3.3623 -3.3623 -3.3616 -3.3616 -3.3607 -3.3607 -3.3602 -3.3602 -1.3184 -1.3184 -0.7752 -0.7752 -0.5902 -0.5902 -0.4209 -0.4209 0.7409 0.7409 0.7579 0.7579 0.7637 0.7637 0.8250 0.8250 1.0756 1.0756 1.1147 1.1147 1.1227 1.1227 1.1642 1.1642 1.4660 1.4660 1.6441 1.6441 1.6691 1.6691 1.6913 1.6913 1.7167 1.7167 1.7883 1.7883 1.8058 1.8058 1.8180 1.8180 2.0455 2.0455 2.1079 2.1079 2.1784 2.1784 2.2661 2.2661 2.3607 2.3607 2.3808 2.3808 2.4082 2.4082 2.4092 2.4092 2.4820 2.4820 2.5146 2.5146 2.6669 2.6669 2.6799 2.6799 2.7671 2.7671 2.8982 2.8982 2.9008 2.9008 2.9155 2.9155 2.9410 2.9410 2.9835 2.9835 3.0170 3.0170 3.1203 3.1203 3.1627 3.1627 3.2227 3.2227 3.2344 3.2344 3.3013 3.3013 3.3057 3.3057 3.3786 3.3786 3.4361 3.4361 3.4634 3.4634 3.5684 3.5684 3.9100 3.9100 4.0495 4.0495 4.0645 4.0645 4.3770 4.3770 4.6966 4.6966 4.7179 4.7179 4.7859 4.7859 4.8808 4.8808 4.9976 4.9976 6.1075 6.1075 6.1589 6.1589 6.2181 6.2181 6.3144 6.3144 6.4360 6.4360 6.5325 6.5325 6.9725 6.9725 7.2178 7.2178 7.3554 7.3554 7.3815 7.3815 7.4293 7.4293 7.7376 7.7376 7.9989 7.9989 8.0446 8.0446 8.1726 8.1726 8.3183 8.3183 8.3838 8.3838 8.5439 8.5439 8.5645 8.5645 8.6419 8.6419 8.7126 8.7126 9.1721 9.1721 9.3899 9.3899 9.7781 9.7781 10.0867 10.0867 10.1363 10.1363 10.2366 10.2366 10.3703 10.3703 10.5447 10.5447 10.6275 10.6276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0658 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3919 ( 23986 PWs) bands (ev): -9.5280 -9.5280 -9.3049 -9.3049 -8.5683 -8.5683 -8.5644 -8.5644 -8.3859 -8.3859 -8.3842 -8.3842 -6.4199 -6.4199 -6.3126 -6.3126 -6.1760 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2.7918 2.8193 2.8193 2.8488 2.8488 2.8601 2.8601 2.9755 2.9755 2.9800 2.9800 3.0936 3.0936 3.1005 3.1005 3.1278 3.1278 3.1580 3.1580 3.1704 3.1704 3.2015 3.2015 3.2452 3.2452 3.2725 3.2725 3.3893 3.3893 3.4770 3.4770 3.5103 3.5103 3.6249 3.6249 3.9160 3.9160 3.9610 3.9610 4.5229 4.5229 4.6119 4.6119 4.6473 4.6473 4.8590 4.8590 4.8677 4.8677 4.9725 4.9725 5.8423 5.8423 5.8792 5.8792 6.0028 6.0028 6.0093 6.0093 6.5468 6.5468 7.0776 7.0776 7.1612 7.1612 7.5230 7.5230 7.5411 7.5411 7.7251 7.7251 7.8295 7.8295 7.8352 7.8352 7.9774 7.9774 8.0698 8.0698 8.3375 8.3375 8.4675 8.4675 8.5197 8.5197 8.5954 8.5954 8.6975 8.6975 8.9056 8.9056 9.1608 9.1608 9.3180 9.3180 9.3946 9.3946 9.4177 9.4177 9.8546 9.8546 10.0964 10.0964 10.3456 10.3456 10.3554 10.3554 10.5643 10.5643 10.6785 10.6785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8185 0.8185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23886 PWs) bands (ev): -9.5665 -9.5665 -9.2556 -9.2556 -8.5776 -8.5776 -8.5735 -8.5735 -8.3826 -8.3826 -8.3778 -8.3778 -6.4714 -6.4714 -6.3466 -6.3466 -6.0746 -6.0746 -6.0681 -6.0681 -5.7973 -5.7973 -5.7115 -5.7115 -5.6512 -5.6512 -5.5937 -5.5937 -5.5929 -5.5929 -5.5735 -5.5735 -5.5694 -5.5694 -5.5535 -5.5535 -5.5499 -5.5499 -5.5473 -5.5473 -5.5440 -5.5440 -5.5117 -5.5117 -4.2683 -4.2683 -4.0827 -4.0827 -3.7001 -3.7001 -3.6187 -3.6187 -3.5996 -3.5996 -3.5617 -3.5617 -3.5329 -3.5329 -3.4613 -3.4613 -3.4364 -3.4364 -3.4344 -3.4344 -3.3970 -3.3970 -3.3879 -3.3879 -3.3813 -3.3813 -3.3715 -3.3715 -3.3693 -3.3693 -3.3684 -3.3684 -3.3646 -3.3646 -3.3626 -3.3626 -3.3595 -3.3595 -3.3553 -3.3553 -1.3057 -1.3057 -0.6316 -0.6316 -0.5889 -0.5889 -0.4290 -0.4290 0.4172 0.4172 0.6098 0.6098 0.6224 0.6224 0.7659 0.7659 1.0263 1.0263 1.0803 1.0803 1.1538 1.1538 1.2652 1.2652 1.3474 1.3474 1.6496 1.6496 1.6904 1.6904 1.7241 1.7241 1.7986 1.7986 1.8320 1.8320 1.9386 1.9386 1.9964 1.9964 2.0505 2.0505 2.1194 2.1194 2.1800 2.1800 2.2519 2.2519 2.2894 2.2894 2.3758 2.3758 2.4123 2.4123 2.4610 2.4610 2.5040 2.5040 2.6087 2.6087 2.6750 2.6750 2.7080 2.7080 2.7890 2.7890 2.7947 2.7947 2.8544 2.8544 2.9097 2.9097 2.9796 2.9796 2.9949 2.9949 3.0187 3.0187 3.0608 3.0608 3.0901 3.0901 3.1572 3.1572 3.2064 3.2064 3.2424 3.2424 3.3007 3.3007 3.3978 3.3978 3.4577 3.4577 3.5427 3.5427 3.6292 3.6292 3.9769 3.9769 4.0246 4.0246 4.1249 4.1249 4.3283 4.3283 4.5993 4.5993 4.7241 4.7241 4.8013 4.8013 5.5782 5.5782 5.6983 5.6983 5.7727 5.7727 5.9079 5.9079 6.1149 6.1149 6.1675 6.1675 6.4580 6.4580 6.8710 6.8710 6.9234 6.9234 7.1929 7.1929 7.2571 7.2571 7.4365 7.4365 7.5630 7.5630 7.6959 7.6959 7.7585 7.7585 7.8277 7.8277 7.8805 7.8805 7.9705 7.9705 8.0172 8.0172 8.3037 8.3037 8.7171 8.7171 8.9480 8.9480 9.1031 9.1031 9.2151 9.2151 9.4291 9.4291 9.4931 9.4931 9.6417 9.6417 9.8124 9.8124 10.3916 10.3916 10.4487 10.4487 10.6993 10.6993 10.9394 10.9394 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3054 0.3054 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3919 ( 23899 PWs) bands (ev): -9.5256 -9.5256 -9.3030 -9.3030 -8.5711 -8.5711 -8.5661 -8.5661 -8.3886 -8.3886 -8.3854 -8.3854 -6.4194 -6.4194 -6.3127 -6.3127 -6.1753 -6.1753 -6.1086 -6.1086 -5.7648 -5.7648 -5.6890 -5.6890 -5.6390 -5.6390 -5.5909 -5.5909 -5.5883 -5.5883 -5.5782 -5.5782 -5.5733 -5.5733 -5.5579 -5.5579 -5.5491 -5.5491 -5.5465 -5.5465 -5.5451 -5.5451 -5.5316 -5.5316 -4.2585 -4.2585 -4.0933 -4.0933 -3.6620 -3.6620 -3.6095 -3.6095 -3.5809 -3.5809 -3.5743 -3.5743 -3.5629 -3.5629 -3.4911 -3.4911 -3.4243 -3.4243 -3.4202 -3.4202 -3.3943 -3.3943 -3.3901 -3.3901 -3.3886 -3.3886 -3.3799 -3.3799 -3.3715 -3.3715 -3.3699 -3.3699 -3.3684 -3.3684 -3.3666 -3.3666 -3.3600 -3.3600 -3.3569 -3.3569 -1.1109 -1.1109 -0.7192 -0.7192 -0.4928 -0.4928 -0.4191 -0.4191 0.4386 0.4386 0.5747 0.5747 0.6765 0.6765 0.8307 0.8307 0.8743 0.8743 1.0226 1.0226 1.1230 1.1230 1.2116 1.2116 1.3860 1.3860 1.4785 1.4785 1.7161 1.7161 1.8169 1.8169 1.8362 1.8362 1.8789 1.8789 1.9390 1.9390 1.9534 1.9534 2.0119 2.0119 2.0705 2.0705 2.1022 2.1022 2.2366 2.2366 2.3756 2.3756 2.4181 2.4181 2.4616 2.4616 2.4973 2.4973 2.5781 2.5781 2.6547 2.6547 2.6977 2.6977 2.7509 2.7509 2.7819 2.7819 2.8164 2.8164 2.8505 2.8505 2.8820 2.8820 2.9226 2.9226 2.9775 2.9775 3.0242 3.0242 3.0469 3.0469 3.0627 3.0627 3.0927 3.0927 3.1529 3.1529 3.2243 3.2243 3.2400 3.2400 3.3365 3.3365 3.4027 3.4027 3.5275 3.5275 3.5839 3.5839 3.6588 3.6588 3.9564 3.9564 4.0179 4.0179 4.6387 4.6387 4.6725 4.6725 4.9047 4.9047 4.9530 4.9530 5.2880 5.2880 5.5385 5.5385 5.7891 5.7891 5.9328 5.9328 6.0805 6.0805 6.2564 6.2564 6.3529 6.3529 6.8427 6.8427 7.0763 7.0763 7.1646 7.1646 7.2452 7.2452 7.3337 7.3337 7.4841 7.4841 7.5739 7.5739 7.7819 7.7819 7.8894 7.8894 8.0118 8.0118 8.1469 8.1469 8.3113 8.3113 8.8994 8.8994 8.9748 8.9748 9.1008 9.1008 9.2439 9.2439 9.4024 9.4024 9.4871 9.4871 9.7607 9.7607 9.9236 9.9236 10.0315 10.0315 10.3004 10.3004 10.3676 10.3676 10.6179 10.6179 10.7137 10.7137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7782 0.7782 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23928 PWs) bands (ev): -9.5651 -9.5651 -9.2550 -9.2550 -8.5778 -8.5778 -8.5759 -8.5759 -8.3831 -8.3831 -8.3788 -8.3788 -6.4711 -6.4711 -6.3474 -6.3474 -6.0744 -6.0744 -6.0654 -6.0654 -5.7973 -5.7973 -5.7116 -5.7116 -5.6499 -5.6499 -5.5933 -5.5933 -5.5933 -5.5933 -5.5790 -5.5790 -5.5689 -5.5689 -5.5512 -5.5512 -5.5490 -5.5490 -5.5475 -5.5475 -5.5408 -5.5408 -5.5199 -5.5199 -4.2612 -4.2612 -4.0810 -4.0810 -3.6998 -3.6998 -3.6188 -3.6188 -3.5996 -3.5996 -3.5604 -3.5604 -3.5329 -3.5329 -3.4601 -3.4601 -3.4355 -3.4355 -3.4353 -3.4353 -3.3957 -3.3957 -3.3916 -3.3916 -3.3786 -3.3786 -3.3688 -3.3688 -3.3664 -3.3664 -3.3660 -3.3660 -3.3658 -3.3658 -3.3643 -3.3643 -3.3585 -3.3585 -3.3523 -3.3523 -1.3000 -1.3000 -0.5887 -0.5887 -0.5365 -0.5365 -0.4299 -0.4299 0.3883 0.3883 0.3928 0.3928 0.6290 0.6290 0.6623 0.6623 1.0225 1.0225 1.0269 1.0269 1.1892 1.1892 1.2780 1.2780 1.2841 1.2841 1.6776 1.6776 1.6984 1.6984 1.7503 1.7503 1.8525 1.8525 1.8866 1.8866 1.9646 1.9646 2.0509 2.0509 2.1140 2.1140 2.1499 2.1499 2.1770 2.1770 2.2401 2.2401 2.2578 2.2578 2.3557 2.3557 2.4221 2.4221 2.4829 2.4829 2.5329 2.5329 2.6536 2.6536 2.6843 2.6843 2.7225 2.7225 2.7760 2.7760 2.7786 2.7786 2.8581 2.8581 2.8855 2.8855 2.9771 2.9771 3.0126 3.0126 3.0243 3.0243 3.0285 3.0285 3.0330 3.0330 3.1254 3.1254 3.1606 3.1606 3.1868 3.1868 3.3112 3.3112 3.4159 3.4159 3.4974 3.4974 3.6378 3.6378 3.6672 3.6672 3.6891 3.6891 4.0192 4.0192 4.2420 4.2420 4.5353 4.5353 4.5498 4.5498 4.7405 4.7405 4.8078 4.8078 5.3835 5.3835 6.0104 6.0104 6.0760 6.0760 6.1988 6.1988 6.2181 6.2181 6.3294 6.3294 6.4778 6.4778 6.7071 6.7071 6.8016 6.8016 6.8500 6.8500 7.1086 7.1086 7.2503 7.2503 7.4446 7.4446 7.5630 7.5630 7.7885 7.7885 7.8451 7.8451 7.8719 7.8719 8.1507 8.1507 8.1912 8.1912 8.2152 8.2152 8.2549 8.2549 8.4088 8.4088 9.2598 9.2598 9.2682 9.2682 9.3750 9.3750 9.5671 9.5671 9.7532 9.7532 10.0535 10.0535 10.5037 10.5037 10.7871 10.7871 10.8443 10.8443 10.9371 10.9372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3919 ( 23877 PWs) bands (ev): -9.5243 -9.5243 -9.3021 -9.3021 -8.5717 -8.5717 -8.5678 -8.5678 -8.3889 -8.3889 -8.3871 -8.3871 -6.4191 -6.4191 -6.3127 -6.3127 -6.1750 -6.1750 -6.1074 -6.1074 -5.7648 -5.7648 -5.6887 -5.6887 -5.6402 -5.6402 -5.5914 -5.5914 -5.5897 -5.5897 -5.5817 -5.5817 -5.5711 -5.5711 -5.5493 -5.5493 -5.5488 -5.5488 -5.5470 -5.5470 -5.5432 -5.5432 -5.5427 -5.5427 -4.2528 -4.2528 -4.0901 -4.0901 -3.6618 -3.6618 -3.6100 -3.6100 -3.5810 -3.5810 -3.5741 -3.5741 -3.5629 -3.5629 -3.4903 -3.4903 -3.4232 -3.4232 -3.4216 -3.4216 -3.3933 -3.3933 -3.3919 -3.3919 -3.3889 -3.3889 -3.3772 -3.3772 -3.3721 -3.3721 -3.3690 -3.3690 -3.3665 -3.3665 -3.3654 -3.3654 -3.3582 -3.3582 -3.3532 -3.3532 -1.1101 -1.1101 -0.7146 -0.7146 -0.4527 -0.4527 -0.4139 -0.4139 0.5182 0.5182 0.5278 0.5278 0.7633 0.7633 0.7804 0.7804 0.8952 0.8952 0.8964 0.8964 1.0705 1.0705 1.2070 1.2070 1.2306 1.2306 1.3203 1.3203 1.7411 1.7411 1.8282 1.8282 1.8287 1.8287 1.9086 1.9086 1.9214 1.9214 1.9742 1.9742 1.9894 1.9894 2.0655 2.0655 2.1187 2.1187 2.2281 2.2281 2.3925 2.3925 2.4358 2.4358 2.5070 2.5070 2.5332 2.5332 2.6373 2.6373 2.7163 2.7163 2.7236 2.7236 2.7490 2.7490 2.7883 2.7883 2.7957 2.7957 2.8505 2.8505 2.8640 2.8640 2.9292 2.9292 2.9874 2.9874 3.0065 3.0065 3.0225 3.0225 3.0565 3.0565 3.0742 3.0742 3.0933 3.0933 3.1860 3.1860 3.3061 3.3061 3.3702 3.3702 3.3906 3.3906 3.4282 3.4282 3.6137 3.6137 3.6759 3.6759 3.9988 3.9988 4.0704 4.0704 4.6487 4.6487 4.8972 4.8972 4.9753 4.9753 4.9924 4.9924 5.5980 5.5980 5.6068 5.6068 5.7229 5.7229 6.2387 6.2387 6.3682 6.3682 6.4050 6.4050 6.4353 6.4353 6.5473 6.5473 6.6880 6.6880 6.9118 6.9118 6.9186 6.9186 7.1029 7.1029 7.2828 7.2828 7.4665 7.4665 7.6595 7.6595 8.0401 8.0401 8.1719 8.1719 8.3490 8.3490 8.4589 8.4589 8.5417 8.5417 8.7098 8.7098 8.8220 8.8220 9.2224 9.2224 9.3983 9.3983 9.6080 9.6080 9.7222 9.7222 9.9648 9.9648 10.0907 10.0907 10.2620 10.2620 10.2718 10.2718 10.5571 10.5571 10.9247 10.9247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3919 ( 23877 PWs) bands (ev): -9.5244 -9.5244 -9.3021 -9.3021 -8.5717 -8.5717 -8.5677 -8.5677 -8.3889 -8.3889 -8.3871 -8.3871 -6.4191 -6.4191 -6.3128 -6.3128 -6.1750 -6.1750 -6.1073 -6.1073 -5.7649 -5.7649 -5.6887 -5.6887 -5.6401 -5.6401 -5.5914 -5.5914 -5.5897 -5.5897 -5.5817 -5.5817 -5.5713 -5.5713 -5.5495 -5.5495 -5.5486 -5.5486 -5.5469 -5.5469 -5.5431 -5.5431 -5.5427 -5.5427 -4.2528 -4.2528 -4.0901 -4.0901 -3.6618 -3.6618 -3.6101 -3.6101 -3.5809 -3.5809 -3.5742 -3.5742 -3.5627 -3.5627 -3.4903 -3.4903 -3.4232 -3.4232 -3.4213 -3.4213 -3.3933 -3.3933 -3.3918 -3.3918 -3.3886 -3.3886 -3.3787 -3.3787 -3.3720 -3.3720 -3.3685 -3.3685 -3.3664 -3.3664 -3.3654 -3.3654 -3.3577 -3.3577 -3.3533 -3.3533 -1.1111 -1.1111 -0.7130 -0.7130 -0.4463 -0.4463 -0.4214 -0.4214 0.5209 0.5209 0.5295 0.5295 0.7123 0.7123 0.7297 0.7297 1.0293 1.0293 1.0462 1.0462 1.0697 1.0697 1.1063 1.1063 1.1108 1.1108 1.3248 1.3248 1.7411 1.7411 1.8153 1.8153 1.8606 1.8606 1.9147 1.9147 1.9325 1.9325 1.9589 1.9589 2.0453 2.0453 2.0664 2.0664 2.0901 2.0901 2.2252 2.2252 2.3849 2.3849 2.4345 2.4345 2.5083 2.5083 2.5229 2.5229 2.6449 2.6449 2.6992 2.6992 2.7056 2.7056 2.7430 2.7430 2.8060 2.8060 2.8357 2.8357 2.8553 2.8553 2.8697 2.8697 2.9065 2.9065 2.9788 2.9788 2.9998 2.9998 3.0246 3.0246 3.0432 3.0432 3.0582 3.0582 3.1058 3.1058 3.1493 3.1493 3.3117 3.3117 3.3956 3.3956 3.4105 3.4105 3.4512 3.4512 3.6393 3.6393 3.7043 3.7043 3.9695 3.9695 4.0311 4.0311 4.6625 4.6625 4.8747 4.8747 4.9595 4.9595 4.9818 4.9818 5.6132 5.6132 5.6302 5.6302 5.7021 5.7021 6.2232 6.2232 6.3527 6.3527 6.4322 6.4322 6.4398 6.4398 6.5621 6.5621 6.7104 6.7104 6.8790 6.8790 6.8998 6.8998 7.0789 7.0789 7.3173 7.3173 7.4982 7.4982 7.6594 7.6594 8.0330 8.0330 8.1581 8.1581 8.3464 8.3464 8.4685 8.4685 8.5598 8.5598 8.6863 8.6863 8.8200 8.8200 9.2416 9.2416 9.4953 9.4953 9.6077 9.6077 9.7293 9.7293 9.9557 9.9557 10.0868 10.0868 10.2649 10.2649 10.3224 10.3224 10.5037 10.5037 10.8354 10.8355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1817 ev ! total energy = -1453.65577630 Ry Harris-Foulkes estimate = -1453.65577631 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -483.45780999 Ry hartree contribution = 389.20039021 Ry xc contribution = -404.63195280 Ry ewald contribution = -954.76549469 Ry smearing contrib. (-TS) = -0.00090903 Ry convergence has been achieved in 21 iterations Writing output data file TlAgSe2.save init_run : 11.48s CPU 8.04s WALL ( 1 calls) electrons : 623.14s CPU 464.15s WALL ( 1 calls) Called by init_run: wfcinit : 9.07s CPU 6.53s WALL ( 1 calls) potinit : 0.31s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 468.45s CPU 381.55s WALL ( 22 calls) sum_band : 133.82s CPU 70.52s WALL ( 22 calls) v_of_rho : 0.74s CPU 0.39s WALL ( 22 calls) v_h : 0.05s CPU 0.03s WALL ( 22 calls) v_xc : 0.70s CPU 0.36s WALL ( 22 calls) newd : 19.39s CPU 11.25s WALL ( 22 calls) mix_rho : 0.79s CPU 0.42s WALL ( 22 calls) Called by c_bands: init_us_2 : 2.50s CPU 1.31s WALL ( 315 calls) cegterg : 438.11s CPU 365.73s WALL ( 154 calls) Called by sum_band: sum_band:bec : 9.79s CPU 4.96s WALL ( 154 calls) addusdens : 10.99s CPU 7.45s WALL ( 22 calls) Called by *egterg: h_psi : 243.81s CPU 172.30s WALL ( 695 calls) s_psi : 40.19s CPU 40.15s WALL ( 695 calls) g_psi : 0.66s CPU 0.69s WALL ( 534 calls) cdiaghg : 86.86s CPU 88.28s WALL ( 681 calls) cegterg:over : 23.04s CPU 23.12s WALL ( 534 calls) cegterg:upda : 18.60s CPU 19.06s WALL ( 534 calls) cegterg:last : 8.92s CPU 8.94s WALL ( 154 calls) cdiaghg:chol : 5.91s CPU 6.06s WALL ( 681 calls) cdiaghg:inve : 4.40s CPU 4.54s WALL ( 681 calls) cdiaghg:para : 9.08s CPU 9.17s WALL ( 1362 calls) Called by h_psi: h_psi:vloc : 187.94s CPU 117.04s WALL ( 695 calls) h_psi:vnl : 53.40s CPU 53.45s WALL ( 695 calls) add_vuspsi : 26.69s CPU 26.72s WALL ( 695 calls) General routines calbec : 59.83s CPU 43.56s WALL ( 849 calls) fft : 2.67s CPU 1.40s WALL ( 676 calls) ffts : 0.32s CPU 0.17s WALL ( 176 calls) fftw : 243.95s CPU 142.03s WALL ( 451900 calls) interpolate : 0.73s CPU 0.39s WALL ( 176 calls) Parallel routines fft_scatter : 79.34s CPU 55.34s WALL ( 452752 calls) PWSCF : 10m43.01s CPU 8m 5.41s WALL This run was terminated on: 20:24:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=