Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 20 5 831 653 99 Max 24 21 6 840 669 108 Sum 847 733 211 30095 23773 3765 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 581.2308 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 45.0000 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)= 7.653390 celldm(2)= 1.000000 celldm(3)= 1.497119 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 1.497119 ) 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 0.667949 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1669874), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3339747), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1669874), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3339747), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1669874), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3339747), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1669874), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3339747), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1669874), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3339747), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1669874), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3339747), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1669874), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3339747), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1669874), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3339747), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1669874), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1669874), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1669874), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1669874), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 30095 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 23773 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 170, 40) NL pseudopotentials 0.13 Mb ( 85, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 833) G-vector shells 0.00 Mb ( 410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 170, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 102, 2, 40) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 31.99600, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 1.9 total cpu time spent up to now is 6.1 secs total energy = -253.84012366 Ry Harris-Foulkes estimate = -253.99299906 Ry estimated scf accuracy < 0.19857092 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 3.2 total cpu time spent up to now is 8.0 secs total energy = -253.73872338 Ry Harris-Foulkes estimate = -254.05752717 Ry estimated scf accuracy < 1.55240112 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.333E-02 0.000E+00 total cpu time spent up to now is 10.9 secs total energy = -225.68815114 Ry Harris-Foulkes estimate = -265.60037213 Ry estimated scf accuracy < 43972.11937662 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 7.5 negative rho (up, down): 6.465E-06 0.000E+00 total cpu time spent up to now is 13.9 secs total energy = -253.87952903 Ry Harris-Foulkes estimate = -253.89642448 Ry estimated scf accuracy < 0.09539143 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.3 total cpu time spent up to now is 15.5 secs total energy = -253.93068557 Ry Harris-Foulkes estimate = -253.89457282 Ry estimated scf accuracy < 0.05952059 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.9 secs total energy = -253.94018261 Ry Harris-Foulkes estimate = -253.93173970 Ry estimated scf accuracy < 0.06566701 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.2 secs total energy = -253.94130151 Ry Harris-Foulkes estimate = -253.94055112 Ry estimated scf accuracy < 0.07118359 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.6 secs total energy = -253.94134087 Ry Harris-Foulkes estimate = -253.94133538 Ry estimated scf accuracy < 0.06220206 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -253.94128539 Ry Harris-Foulkes estimate = -253.94134844 Ry estimated scf accuracy < 0.05781642 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.2 secs total energy = -253.94120590 Ry Harris-Foulkes estimate = -253.94128903 Ry estimated scf accuracy < 0.05235175 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -253.94119128 Ry Harris-Foulkes estimate = -253.94121010 Ry estimated scf accuracy < 0.04508964 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.9 secs total energy = -253.94034328 Ry Harris-Foulkes estimate = -253.94119202 Ry estimated scf accuracy < 0.04305868 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26.3 secs total energy = -253.94072783 Ry Harris-Foulkes estimate = -253.94072266 Ry estimated scf accuracy < 0.00042552 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.7 total cpu time spent up to now is 28.1 secs total energy = -253.94072875 Ry Harris-Foulkes estimate = -253.94073683 Ry estimated scf accuracy < 0.00030221 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.5 secs total energy = -253.94073072 Ry Harris-Foulkes estimate = -253.94073182 Ry estimated scf accuracy < 0.00001624 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 1.8 total cpu time spent up to now is 30.9 secs total energy = -253.94073148 Ry Harris-Foulkes estimate = -253.94073150 Ry estimated scf accuracy < 0.00000021 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -253.94073154 Ry Harris-Foulkes estimate = -253.94073157 Ry estimated scf accuracy < 0.00000084 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -253.94073155 Ry Harris-Foulkes estimate = -253.94073156 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 35.8 secs total energy = -253.94073155 Ry Harris-Foulkes estimate = -253.94073155 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 1.8 total cpu time spent up to now is 37.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2971 PWs) bands (ev): -5.1485 -5.1485 -4.3677 -4.3677 -4.3651 -4.3651 -4.3595 -4.3595 -4.3102 -4.3102 -2.2643 -2.2643 -2.2309 -2.2309 -2.2179 -2.2179 -2.2019 -2.2019 -2.1477 -2.1477 -2.0848 -2.0848 1.6969 1.6969 1.8470 1.8470 6.3318 6.3318 6.4183 6.4183 8.7901 8.7901 8.8049 8.8049 11.5610 11.5610 12.6077 12.6077 13.8304 13.8304 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 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 0.1670 ( 2976 PWs) bands (ev): -5.1217 -5.1217 -4.3781 -4.3781 -4.3564 -4.3564 -4.3545 -4.3545 -4.3129 -4.3129 -2.2903 -2.2903 -2.2366 -2.2366 -2.2086 -2.2086 -2.1744 -2.1744 -2.1303 -2.1303 -2.0911 -2.0911 0.6429 0.6429 3.2708 3.2708 6.3036 6.3036 6.4050 6.4050 7.4005 7.4005 10.1351 10.1351 11.8780 11.8780 12.8723 12.8723 13.1448 13.1448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3340 ( 2988 PWs) bands (ev): -5.0943 -5.0943 -4.3832 -4.3832 -4.3528 -4.3528 -4.3483 -4.3483 -4.3165 -4.3165 -2.3053 -2.3053 -2.2442 -2.2442 -2.1980 -2.1980 -2.1489 -2.1489 -2.1184 -2.1184 -2.0986 -2.0986 0.2172 0.2172 4.3097 4.3097 6.2112 6.2112 6.3918 6.3918 6.5033 6.5033 11.2503 11.2503 11.9234 11.9234 12.5964 12.5965 13.5858 13.5861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2962 PWs) bands (ev): -5.1104 -5.1104 -4.3664 -4.3664 -4.3591 -4.3591 -4.3410 -4.3410 -4.2606 -4.2606 -2.2677 -2.2677 -2.2330 -2.2330 -2.2170 -2.2170 -2.1706 -2.1706 -2.1360 -2.1360 -2.0679 -2.0679 1.7841 1.7841 2.0383 2.0383 5.6370 5.6370 6.1902 6.1902 8.1417 8.1417 9.7255 9.7255 11.6260 11.6260 12.4436 12.4437 12.8869 12.8869 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 0.1705 0.1705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1670 ( 2957 PWs) bands (ev): -5.0955 -5.0955 -4.3716 -4.3716 -4.3574 -4.3574 -4.3311 -4.3311 -4.2572 -4.2572 -2.2815 -2.2815 -2.2271 -2.2271 -2.2090 -2.2090 -2.1605 -2.1605 -2.1224 -2.1224 -2.0725 -2.0725 0.8580 0.8580 3.1813 3.1813 5.7771 5.7771 6.1783 6.1783 7.4661 7.4661 10.1774 10.1774 11.8382 11.8382 12.3483 12.3483 13.1532 13.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3340 ( 2938 PWs) bands (ev): -5.0882 -5.0882 -4.3672 -4.3672 -4.3506 -4.3506 -4.3199 -4.3199 -4.2593 -4.2593 -2.2776 -2.2776 -2.2328 -2.2328 -2.1778 -2.1778 -2.1505 -2.1505 -2.1250 -2.1250 -2.0849 -2.0849 0.4513 0.4513 3.6990 3.6990 6.1726 6.1726 6.5072 6.5072 6.6818 6.6818 10.3075 10.3075 11.2046 11.2046 12.4348 12.4349 12.9336 12.9336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2966 PWs) bands (ev): -5.0605 -5.0605 -4.3689 -4.3689 -4.3452 -4.3452 -4.3246 -4.3246 -4.0670 -4.0670 -2.2726 -2.2726 -2.2268 -2.2268 -2.1929 -2.1929 -2.1513 -2.1513 -2.0823 -2.0823 -1.9913 -1.9913 1.7178 1.7178 2.6049 2.6049 5.0275 5.0275 5.8120 5.8120 6.8339 6.8339 10.0634 10.0634 10.8599 10.8599 12.3243 12.3243 12.8310 12.8310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1670 ( 2965 PWs) bands (ev): -5.0534 -5.0534 -4.3745 -4.3745 -4.3510 -4.3510 -4.3237 -4.3237 -4.0512 -4.0512 -2.2927 -2.2927 -2.2152 -2.2152 -2.1937 -2.1937 -2.1453 -2.1453 -2.0765 -2.0765 -1.9735 -1.9735 1.3477 1.3477 2.9380 2.9380 5.3795 5.3795 5.8338 5.8338 6.2480 6.2480 10.9051 10.9051 11.0319 11.0319 12.2379 12.2379 12.3374 12.3374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3340 ( 2972 PWs) bands (ev): -5.0736 -5.0736 -4.3635 -4.3635 -4.3470 -4.3470 -4.3229 -4.3229 -4.0254 -4.0254 -2.2619 -2.2619 -2.2192 -2.2192 -2.1863 -2.1863 -2.1323 -2.1323 -2.0759 -2.0759 -1.9852 -1.9852 1.1421 1.1421 2.6615 2.6615 5.8677 5.8677 6.0549 6.0549 6.9717 6.9717 9.5064 9.5064 9.9803 9.9803 11.5764 11.5764 13.4604 13.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2976 PWs) bands (ev): -5.0485 -5.0485 -4.3710 -4.3710 -4.3333 -4.3333 -4.3192 -4.3192 -3.8609 -3.8609 -2.2811 -2.2811 -2.2086 -2.2086 -2.1955 -2.1955 -2.1156 -2.1156 -2.0404 -2.0404 -1.8477 -1.8477 1.2844 1.2844 3.4510 3.4510 4.9333 4.9333 5.5357 5.5357 6.0872 6.0872 8.2347 8.2347 11.2658 11.2658 11.8843 11.8843 12.7176 12.7176 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1670 ( 2966 PWs) bands (ev): -5.0461 -5.0461 -4.3715 -4.3715 -4.3453 -4.3453 -4.3194 -4.3194 -3.8504 -3.8504 -2.2946 -2.2946 -2.2117 -2.2117 -2.1860 -2.1860 -2.1273 -2.1273 -2.0360 -2.0360 -1.8123 -1.8123 1.3891 1.3891 3.3053 3.3053 4.4315 4.4315 5.5954 5.5954 6.1682 6.1682 9.5722 9.5722 10.4669 10.4669 11.5911 11.5911 12.7655 12.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3340 ( 2966 PWs) bands (ev): -5.0605 -5.0605 -4.3661 -4.3661 -4.3484 -4.3484 -4.3214 -4.3214 -3.8299 -3.8299 -2.2807 -2.2807 -2.2194 -2.2194 -2.1955 -2.1955 -2.0881 -2.0881 -2.0641 -2.0641 -1.7865 -1.7865 1.6681 1.6681 2.4509 2.4509 4.4596 4.4596 5.7048 5.7048 7.4189 7.4189 8.6883 8.6883 10.5057 10.5057 11.0124 11.0124 12.5514 12.5514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2960 PWs) bands (ev): -5.0704 -5.0704 -4.3633 -4.3633 -4.3497 -4.3497 -4.3296 -4.3296 -4.1311 -4.1311 -2.2692 -2.2692 -2.2313 -2.2313 -2.1853 -2.1853 -2.1623 -2.1623 -2.1089 -2.1089 -2.0185 -2.0185 1.8238 1.8238 2.3810 2.3810 5.1921 5.1921 5.6229 5.6229 7.5059 7.5059 10.3592 10.3592 11.2478 11.2478 11.5856 11.5856 12.6234 12.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1670 ( 2965 PWs) bands (ev): -5.0735 -5.0735 -4.3643 -4.3643 -4.3466 -4.3466 -4.3266 -4.3266 -4.1132 -4.1132 -2.2673 -2.2673 -2.2135 -2.2135 -2.1929 -2.1929 -2.1437 -2.1437 -2.1145 -2.1145 -2.0181 -2.0181 1.2600 1.2600 2.7852 2.7852 5.5538 5.5538 5.8386 5.8386 7.2855 7.2855 10.0736 10.0736 10.5373 10.5373 11.9333 11.9333 12.7553 12.7553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3340 ( 2956 PWs) bands (ev): -5.0764 -5.0764 -4.3658 -4.3658 -4.3419 -4.3419 -4.3254 -4.3254 -4.0944 -4.0944 -2.2621 -2.2621 -2.2179 -2.2179 -2.1747 -2.1747 -2.1418 -2.1418 -2.1077 -2.1077 -2.0168 -2.0168 0.9180 0.9180 2.9687 2.9687 5.7074 5.7074 6.4613 6.4613 6.9844 6.9844 9.5430 9.5430 10.1456 10.1456 12.4635 12.4635 12.6551 12.6551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2963 PWs) bands (ev): -5.0521 -5.0521 -4.3603 -4.3603 -4.3365 -4.3365 -4.3216 -4.3216 -3.9176 -3.9176 -2.2632 -2.2632 -2.2239 -2.2239 -2.1772 -2.1772 -2.1269 -2.1269 -2.0681 -2.0681 -1.8974 -1.8974 1.5840 1.5840 2.8827 2.8827 4.8927 4.8927 5.5279 5.5279 6.6701 6.6701 9.2470 9.2470 10.3971 10.3971 11.1866 11.1866 12.4440 12.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1670 ( 2967 PWs) bands (ev): -5.0477 -5.0477 -4.3665 -4.3665 -4.3430 -4.3430 -4.3225 -4.3225 -3.9055 -3.9055 -2.2859 -2.2859 -2.2068 -2.2068 -2.1832 -2.1832 -2.1323 -2.1323 -2.0685 -2.0685 -1.8566 -1.8566 1.5803 1.5803 2.8229 2.8229 4.6623 4.6623 5.9070 5.9070 6.2738 6.2738 9.5001 9.5001 10.8615 10.8615 11.7387 11.7387 12.3815 12.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3340 ( 2968 PWs) bands (ev): -5.0573 -5.0573 -4.3671 -4.3671 -4.3423 -4.3423 -4.3244 -4.3244 -3.8862 -3.8862 -2.2839 -2.2839 -2.2063 -2.2063 -2.1813 -2.1813 -2.1196 -2.1196 -2.0823 -2.0823 -1.8258 -1.8258 1.7438 1.7438 2.2663 2.2663 4.9324 4.9324 5.7405 5.7405 6.8811 6.8811 9.3512 9.3512 10.1359 10.1359 11.4403 11.4403 13.1550 13.1550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2962 PWs) bands (ev): -5.0521 -5.0521 -4.3593 -4.3593 -4.3307 -4.3307 -4.3186 -4.3186 -3.8094 -3.8094 -2.2606 -2.2606 -2.2187 -2.2187 -2.1837 -2.1837 -2.1072 -2.1072 -2.0438 -2.0438 -1.8000 -1.8000 1.3414 1.3414 3.1304 3.1304 4.8482 4.8482 5.8745 5.8745 6.3202 6.3202 8.0451 8.0451 10.2255 10.2255 11.0108 11.0108 12.2365 12.2365 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1670 ( 2962 PWs) bands (ev): -5.0497 -5.0497 -4.3620 -4.3620 -4.3418 -4.3418 -4.3186 -4.3186 -3.8017 -3.8017 -2.2797 -2.2797 -2.2160 -2.2160 -2.1707 -2.1707 -2.1290 -2.1290 -2.0453 -2.0453 -1.7476 -1.7476 1.5100 1.5100 2.9701 2.9701 4.5290 4.5290 5.3217 5.3217 6.7314 6.7314 9.0006 9.0006 9.7212 9.7212 11.5366 11.5366 12.6894 12.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3340 ( 2970 PWs) bands (ev): -5.0473 -5.0473 -4.3691 -4.3691 -4.3459 -4.3459 -4.3210 -4.3210 -3.7943 -3.7943 -2.2990 -2.2990 -2.2099 -2.2099 -2.1786 -2.1786 -2.1019 -2.1019 -2.0754 -2.0754 -1.6974 -1.6974 1.7498 1.7498 2.7287 2.7287 4.1778 4.1778 5.1970 5.1970 6.8285 6.8285 9.3684 9.3684 10.8716 10.8716 11.0350 11.0350 12.3105 12.3105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2950 PWs) bands (ev): -5.0562 -5.0562 -4.3446 -4.3446 -4.3323 -4.3323 -4.3184 -4.3184 -3.7930 -3.7930 -2.2342 -2.2342 -2.2240 -2.2240 -2.1844 -2.1844 -2.0918 -2.0918 -2.0653 -2.0653 -1.7867 -1.7867 1.6850 1.6850 2.4254 2.4254 4.9699 4.9699 6.2355 6.2355 6.4966 6.4966 8.6871 8.6871 9.2018 9.2018 9.6898 9.6898 13.1841 13.1841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1670 ( 2958 PWs) bands (ev): -5.0460 -5.0460 -4.3556 -4.3556 -4.3405 -4.3405 -4.3194 -4.3194 -3.7917 -3.7917 -2.2730 -2.2730 -2.2090 -2.2090 -2.1844 -2.1844 -2.1049 -2.1049 -2.0757 -2.0757 -1.7144 -1.7144 1.8478 1.8478 2.4655 2.4655 4.6335 4.6335 5.6735 5.6735 6.1747 6.1747 9.0672 9.0672 10.2400 10.2400 10.6736 10.6736 12.8513 12.8513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3340 ( 2972 PWs) bands (ev): -5.0352 -5.0352 -4.3708 -4.3708 -4.3450 -4.3450 -4.3200 -4.3200 -3.7905 -3.7905 -2.3110 -2.3110 -2.1901 -2.1901 -2.1737 -2.1737 -2.1147 -2.1147 -2.0944 -2.0944 -1.6517 -1.6517 2.1164 2.1164 2.3967 2.3967 4.4212 4.4212 5.3319 5.3319 5.6647 5.6647 10.3469 10.3469 10.8301 10.8301 11.3754 11.3754 12.3335 12.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1670 ( 2957 PWs) bands (ev): -5.1029 -5.1029 -4.3610 -4.3610 -4.3507 -4.3507 -4.3321 -4.3321 -4.2639 -4.2639 -2.2658 -2.2658 -2.2182 -2.2182 -2.2069 -2.2069 -2.1747 -2.1747 -2.1256 -2.1256 -2.0790 -2.0790 0.8637 0.8637 3.0733 3.0733 5.8683 5.8683 6.2213 6.2213 7.8066 7.8066 9.7208 9.7208 11.6334 11.6334 11.9290 11.9290 12.8013 12.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1670 ( 2965 PWs) bands (ev): -5.0803 -5.0803 -4.3579 -4.3579 -4.3455 -4.3455 -4.3197 -4.3197 -4.0412 -4.0412 -2.2423 -2.2423 -2.2193 -2.2193 -2.1737 -2.1737 -2.1621 -2.1621 -2.0715 -2.0715 -2.0152 -2.0152 1.4989 1.4989 2.3341 2.3341 5.7302 5.7302 5.9025 5.9025 7.6858 7.6858 9.0644 9.0644 9.5511 9.5511 11.6760 11.6760 13.4484 13.4484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1670 ( 2966 PWs) bands (ev): -5.0628 -5.0628 -4.3629 -4.3629 -4.3440 -4.3440 -4.3169 -4.3169 -3.8398 -3.8398 -2.2698 -2.2698 -2.2183 -2.2183 -2.1780 -2.1780 -2.1315 -2.1315 -2.0294 -2.0294 -1.8296 -1.8296 1.4942 1.4942 2.6350 2.6350 4.9839 4.9839 5.6392 5.6392 7.1054 7.1054 8.4363 8.4363 9.6495 9.6495 11.4481 11.4481 13.4724 13.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1670 ( 2967 PWs) bands (ev): -5.0615 -5.0615 -4.3602 -4.3602 -4.3399 -4.3399 -4.3210 -4.3210 -3.8974 -3.8974 -2.2655 -2.2655 -2.2164 -2.2164 -2.1653 -2.1653 -2.1380 -2.1380 -2.0690 -2.0690 -1.8708 -1.8708 1.7698 1.7698 2.2943 2.2943 5.0029 5.0029 5.7987 5.7987 7.1929 7.1929 8.6264 8.6264 9.9288 9.9288 11.4957 11.4957 12.9128 12.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1201 ev ! total energy = -253.94073155 Ry Harris-Foulkes estimate = -253.94073155 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.99920067 Ry hartree contribution = 52.05187693 Ry xc contribution = -69.46611705 Ry ewald contribution = -177.52726108 Ry smearing contrib. (-TS) = -0.00002968 Ry convergence has been achieved in 20 iterations Writing output data file Tl2S.save init_run : 0.94s CPU 1.00s WALL ( 1 calls) electrons : 33.46s CPU 34.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.57s CPU 27.21s WALL ( 21 calls) sum_band : 5.87s CPU 5.99s WALL ( 21 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 21 calls) v_h : 0.01s CPU 0.00s WALL ( 21 calls) v_xc : 0.03s CPU 0.04s WALL ( 21 calls) newd : 0.97s CPU 0.97s WALL ( 21 calls) mix_rho : 0.04s CPU 0.03s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1204 calls) cegterg : 25.09s CPU 25.55s WALL ( 588 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.77s WALL ( 588 calls) addusdens : 0.48s CPU 0.48s WALL ( 21 calls) Called by *egterg: h_psi : 16.50s CPU 16.74s WALL ( 1953 calls) s_psi : 0.87s CPU 0.90s WALL ( 1953 calls) g_psi : 0.04s CPU 0.03s WALL ( 1337 calls) cdiaghg : 6.21s CPU 6.36s WALL ( 1897 calls) cegterg:over : 0.56s CPU 0.58s WALL ( 1337 calls) cegterg:upda : 0.42s CPU 0.41s WALL ( 1337 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 616 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 1897 calls) cdiaghg:inve : 0.11s CPU 0.13s WALL ( 1897 calls) cdiaghg:para : 0.40s CPU 0.42s WALL ( 3794 calls) Called by h_psi: h_psi:vloc : 14.30s CPU 14.66s WALL ( 1953 calls) h_psi:vnl : 2.17s CPU 2.04s WALL ( 1953 calls) add_vuspsi : 1.18s CPU 1.10s WALL ( 1953 calls) General routines calbec : 1.30s CPU 1.27s WALL ( 2541 calls) fft : 0.10s CPU 0.09s WALL ( 645 calls) ffts : 0.02s CPU 0.02s WALL ( 168 calls) fftw : 16.51s CPU 16.91s WALL ( 267456 calls) interpolate : 0.04s CPU 0.05s WALL ( 168 calls) Parallel routines fft_scatter : 6.56s CPU 6.64s WALL ( 268269 calls) PWSCF : 36.93s CPU 39.12s WALL This run was terminated on: 21:17: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=