Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:19 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 63 63 17 4297 4297 617 Max 64 64 18 4304 4304 624 Sum 2287 2287 637 154799 154799 22361 bravais-lattice index = 14 lattice parameter (alat) = 8.9870 a.u. unit-cell volume = 1096.9241 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.986970 celldm(2)= 1.000000 celldm(3)= 1.745043 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 1.745043 ) 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 0.573052 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8725214 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8725214 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1910173), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1910173), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1910173), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1910173), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1910173), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1910173), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1910173), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 154799 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 1116, 76) NL pseudopotentials 1.63 Mb ( 558, 192) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4302) G-vector shells 0.01 Mb ( 1943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.18 Mb ( 1116, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 63.97363, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 6.1 total cpu time spent up to now is 18.2 secs total energy = -525.32562590 Ry Harris-Foulkes estimate = -525.42376052 Ry estimated scf accuracy < 0.14456368 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.2 secs total energy = -525.36384086 Ry Harris-Foulkes estimate = -525.39210746 Ry estimated scf accuracy < 0.04546407 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 2.1 total cpu time spent up to now is 31.9 secs total energy = -525.37520795 Ry Harris-Foulkes estimate = -525.37540209 Ry estimated scf accuracy < 0.00086893 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 4.4 total cpu time spent up to now is 39.8 secs total energy = -525.37536541 Ry Harris-Foulkes estimate = -525.37544957 Ry estimated scf accuracy < 0.00014149 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.1 total cpu time spent up to now is 47.1 secs total energy = -525.37540534 Ry Harris-Foulkes estimate = -525.37540743 Ry estimated scf accuracy < 0.00000542 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.8 secs total energy = -525.37540685 Ry Harris-Foulkes estimate = -525.37540685 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.8 total cpu time spent up to now is 60.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19413 PWs) bands (ev): -38.2807 -38.2807 -38.2736 -38.2736 -38.2709 -38.2709 -38.2640 -38.2640 -4.6337 -4.6337 -4.6335 -4.6335 -4.5586 -4.5586 -4.5444 -4.5444 -4.3997 -4.3997 -4.3963 -4.3963 -4.3809 -4.3809 -4.3789 -4.3789 -2.6740 -2.6740 -2.6737 -2.6737 -2.4872 -2.4872 -2.4729 -2.4729 -2.4629 -2.4629 -2.4385 -2.4385 -2.2229 -2.2229 -2.2149 -2.2149 -1.9954 -1.9954 -1.9556 -1.9556 -1.9089 -1.9089 -1.8958 -1.8958 -0.9846 -0.9846 -0.2782 -0.2782 4.8862 4.8862 7.6621 7.6621 8.0632 8.0632 8.4005 8.4005 8.5570 8.5570 8.6489 8.6489 9.6379 9.6379 9.7778 9.7778 10.7423 10.7423 11.2707 11.2707 11.3591 11.3591 11.8664 11.8664 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 0.9999 0.9999 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 0.1910 ( 19430 PWs) bands (ev): -38.2796 -38.2796 -38.2766 -38.2766 -38.2680 -38.2680 -38.2651 -38.2651 -4.6336 -4.6336 -4.6336 -4.6336 -4.5549 -4.5549 -4.5478 -4.5478 -4.3988 -4.3988 -4.3971 -4.3971 -4.3804 -4.3804 -4.3794 -4.3794 -2.6740 -2.6740 -2.6738 -2.6738 -2.4835 -2.4835 -2.4764 -2.4764 -2.4566 -2.4566 -2.4444 -2.4444 -2.2210 -2.2210 -2.2171 -2.2171 -1.9850 -1.9850 -1.9651 -1.9651 -1.9059 -1.9059 -1.8994 -1.8994 -0.8376 -0.8376 -0.4904 -0.4904 5.5453 5.5453 7.1556 7.1556 7.7471 7.7471 7.9441 7.9441 8.5121 8.5121 8.6271 8.6271 9.7725 9.7725 9.8638 9.8638 10.7731 10.7731 11.0552 11.0552 11.1708 11.1708 11.3253 11.3253 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 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 0.1925-0.0000 ( 19395 PWs) bands (ev): -38.2801 -38.2801 -38.2731 -38.2731 -38.2715 -38.2715 -38.2645 -38.2645 -4.6605 -4.6605 -4.6604 -4.6604 -4.5742 -4.5742 -4.5656 -4.5656 -4.4139 -4.4139 -4.4073 -4.4073 -4.3876 -4.3876 -4.3770 -4.3770 -2.7406 -2.7406 -2.7310 -2.7310 -2.4817 -2.4817 -2.4783 -2.4783 -2.3403 -2.3403 -2.3185 -2.3185 -2.1586 -2.1586 -2.1512 -2.1512 -1.9950 -1.9950 -1.9603 -1.9603 -1.8689 -1.8689 -1.8663 -1.8663 -0.7723 -0.7723 -0.0856 -0.0856 5.1414 5.1414 5.7274 5.7274 6.1827 6.1827 7.8036 7.8036 8.5037 8.5037 8.8480 8.8480 9.3814 9.3814 10.0859 10.0859 11.2806 11.2806 11.5182 11.5182 11.7158 11.7159 12.1120 12.1120 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 0.0032 0.0032 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 0.1925 0.1910 ( 19377 PWs) bands (ev): -38.2790 -38.2790 -38.2762 -38.2762 -38.2684 -38.2684 -38.2656 -38.2656 -4.6605 -4.6605 -4.6604 -4.6604 -4.5719 -4.5719 -4.5676 -4.5676 -4.4119 -4.4119 -4.4085 -4.4085 -4.3853 -4.3853 -4.3799 -4.3799 -2.7382 -2.7382 -2.7334 -2.7334 -2.4809 -2.4809 -2.4792 -2.4792 -2.3347 -2.3347 -2.3238 -2.3238 -2.1568 -2.1568 -2.1531 -2.1531 -1.9856 -1.9856 -1.9683 -1.9683 -1.8690 -1.8690 -1.8677 -1.8677 -0.6282 -0.6282 -0.2902 -0.2902 5.7093 5.7093 5.8670 5.8670 6.0859 6.0859 7.3442 7.3442 8.0024 8.0024 8.4814 8.4814 9.4553 9.4553 9.7711 9.7711 11.5838 11.5838 11.7156 11.7156 12.0793 12.0793 12.2645 12.2645 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 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 ( 19361 PWs) bands (ev): -38.2786 -38.2786 -38.2730 -38.2730 -38.2716 -38.2716 -38.2660 -38.2660 -4.7089 -4.7089 -4.7087 -4.7087 -4.6374 -4.6374 -4.6346 -4.6346 -4.4253 -4.4253 -4.4188 -4.4188 -4.3766 -4.3766 -4.3609 -4.3609 -2.8015 -2.8015 -2.7879 -2.7879 -2.4986 -2.4986 -2.4909 -2.4909 -2.2111 -2.2111 -2.2005 -2.2005 -2.0558 -2.0558 -2.0440 -2.0440 -1.9322 -1.9322 -1.9023 -1.9023 -1.8005 -1.8005 -1.7917 -1.7917 -0.0654 -0.0654 0.5509 0.5509 3.4758 3.4758 3.9836 3.9836 5.8790 5.8790 6.7893 6.7893 7.7910 7.7910 8.3478 8.3478 9.1591 9.1591 9.5182 9.5182 10.2978 10.2978 11.8721 11.8721 12.0573 12.0573 12.1664 12.1664 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 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 0.1910 ( 19377 PWs) bands (ev): -38.2777 -38.2777 -38.2754 -38.2754 -38.2691 -38.2691 -38.2668 -38.2668 -4.7088 -4.7088 -4.7088 -4.7088 -4.6367 -4.6367 -4.6352 -4.6352 -4.4233 -4.4233 -4.4200 -4.4200 -4.3729 -4.3729 -4.3650 -4.3650 -2.7982 -2.7982 -2.7915 -2.7915 -2.4969 -2.4969 -2.4931 -2.4931 -2.2077 -2.2077 -2.2024 -2.2024 -2.0529 -2.0529 -2.0470 -2.0470 -1.9243 -1.9243 -1.9092 -1.9092 -1.7990 -1.7990 -1.7946 -1.7946 0.0667 0.0667 0.3714 0.3714 3.5745 3.5745 3.8241 3.8241 6.4670 6.4670 7.0181 7.0181 7.4299 7.4299 7.8333 7.8333 9.1602 9.1602 9.3694 9.3694 10.2176 10.2176 11.2408 11.2408 12.5647 12.5647 13.1668 13.1669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 19348 PWs) bands (ev): -38.2774 -38.2774 -38.2741 -38.2741 -38.2704 -38.2704 -38.2672 -38.2672 -4.7292 -4.7292 -4.7286 -4.7286 -4.6794 -4.6794 -4.6761 -4.6761 -4.4218 -4.4218 -4.4184 -4.4184 -4.3706 -4.3706 -4.3531 -4.3531 -2.8128 -2.8128 -2.8029 -2.8029 -2.5217 -2.5217 -2.5146 -2.5146 -2.1701 -2.1701 -2.1632 -2.1632 -2.0285 -2.0285 -2.0189 -2.0189 -1.8854 -1.8854 -1.8415 -1.8415 -1.7535 -1.7535 -1.7385 -1.7385 0.8422 0.8422 1.1627 1.1627 2.4062 2.4062 2.4268 2.4268 6.3674 6.3674 6.7532 6.7532 7.4196 7.4196 7.4542 7.4542 9.0345 9.0345 9.3323 9.3323 10.3416 10.3416 11.7022 11.7022 11.8266 11.8266 12.7323 12.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1910 ( 19316 PWs) bands (ev): -38.2768 -38.2768 -38.2752 -38.2752 -38.2693 -38.2693 -38.2678 -38.2678 -4.7291 -4.7291 -4.7288 -4.7288 -4.6786 -4.6786 -4.6769 -4.6769 -4.4207 -4.4207 -4.4190 -4.4190 -4.3663 -4.3663 -4.3574 -4.3574 -2.8105 -2.8105 -2.8055 -2.8055 -2.5202 -2.5202 -2.5167 -2.5167 -2.1673 -2.1673 -2.1640 -2.1640 -2.0263 -2.0263 -2.0214 -2.0214 -1.8746 -1.8746 -1.8525 -1.8525 -1.7501 -1.7501 -1.7427 -1.7427 0.9404 0.9404 1.1092 1.1092 2.3372 2.3372 2.3464 2.3464 6.5798 6.5798 7.0879 7.0879 7.2980 7.2980 7.6456 7.6456 9.1106 9.1106 9.1649 9.1649 9.9192 9.9192 10.1737 10.1737 12.4192 12.4192 13.1597 13.1597 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 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 = 0.1667 0.2887-0.0000 ( 19383 PWs) bands (ev): -38.2790 -38.2790 -38.2726 -38.2726 -38.2720 -38.2720 -38.2656 -38.2656 -4.7069 -4.7069 -4.6924 -4.6924 -4.6190 -4.6190 -4.6153 -4.6153 -4.4346 -4.4346 -4.3986 -4.3986 -4.3858 -4.3858 -4.3639 -4.3639 -2.7864 -2.7864 -2.7742 -2.7742 -2.4963 -2.4963 -2.4816 -2.4816 -2.2438 -2.2438 -2.2232 -2.2232 -2.0998 -2.0998 -2.0923 -2.0923 -1.9289 -1.9289 -1.8995 -1.8995 -1.8114 -1.8114 -1.8076 -1.8076 -0.3129 -0.3129 0.3311 0.3311 4.1813 4.1813 4.5598 4.5598 5.6410 5.6410 6.7778 6.7778 7.1107 7.1107 8.6914 8.6914 9.9850 9.9850 10.2759 10.2759 11.0156 11.0156 11.7367 11.7367 11.7876 11.7876 11.9714 11.9714 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 0.9969 0.9969 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 = 0.1667 0.2887 0.1910 ( 19360 PWs) bands (ev): -38.2781 -38.2781 -38.2756 -38.2756 -38.2689 -38.2689 -38.2665 -38.2665 -4.7069 -4.7069 -4.6924 -4.6924 -4.6185 -4.6185 -4.6158 -4.6158 -4.4339 -4.4339 -4.3973 -4.3973 -4.3860 -4.3860 -4.3653 -4.3653 -2.7841 -2.7841 -2.7766 -2.7766 -2.4960 -2.4960 -2.4824 -2.4824 -2.2413 -2.2413 -2.2245 -2.2245 -2.0979 -2.0979 -2.0941 -2.0941 -1.9215 -1.9215 -1.9068 -1.9068 -1.8119 -1.8119 -1.8081 -1.8081 -0.1760 -0.1760 0.1418 0.1418 4.2692 4.2692 4.4517 4.4517 6.2300 6.2300 6.8462 6.8462 6.9193 6.9193 7.7870 7.7870 10.3273 10.3273 10.4064 10.4064 10.9126 10.9126 11.2983 11.2983 11.8727 11.8727 11.9818 11.9818 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 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 = 0.1667 0.4811-0.0000 ( 19331 PWs) bands (ev): -38.2774 -38.2774 -38.2741 -38.2741 -38.2704 -38.2704 -38.2672 -38.2672 -4.7605 -4.7605 -4.7211 -4.7211 -4.6856 -4.6856 -4.6584 -4.6584 -4.4309 -4.4309 -4.3942 -4.3942 -4.3731 -4.3731 -4.3528 -4.3528 -2.7995 -2.7995 -2.7893 -2.7893 -2.5320 -2.5320 -2.5085 -2.5085 -2.2311 -2.2311 -2.2011 -2.2011 -2.0186 -2.0186 -2.0073 -2.0073 -1.9057 -1.9057 -1.8816 -1.8816 -1.6749 -1.6749 -1.6643 -1.6643 0.6118 0.6118 1.1373 1.1373 2.5300 2.5300 2.9315 2.9315 5.7432 5.7432 6.2527 6.2527 6.6297 6.6297 8.0132 8.0132 9.2133 9.2133 10.3687 10.3687 11.1328 11.1328 11.8315 11.8315 12.4907 12.4907 12.8845 12.8846 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 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 = 0.1667 0.4811 0.1910 ( 19349 PWs) bands (ev): -38.2768 -38.2768 -38.2753 -38.2753 -38.2693 -38.2693 -38.2678 -38.2678 -4.7605 -4.7605 -4.7211 -4.7211 -4.6856 -4.6856 -4.6584 -4.6584 -4.4305 -4.4305 -4.3940 -4.3940 -4.3718 -4.3718 -4.3542 -4.3542 -2.7984 -2.7984 -2.7904 -2.7904 -2.5316 -2.5316 -2.5095 -2.5095 -2.2315 -2.2315 -2.1991 -2.1991 -2.0164 -2.0164 -2.0086 -2.0086 -1.9041 -1.9041 -1.8849 -1.8849 -1.6748 -1.6748 -1.6652 -1.6652 0.7328 0.7328 0.9964 0.9964 2.6009 2.6009 2.7974 2.7974 5.8092 5.8092 6.0635 6.0635 7.1947 7.1947 8.0556 8.0556 9.3730 9.3730 10.2448 10.2448 10.6059 10.6059 10.8883 10.8883 12.1569 12.1569 12.8651 12.8651 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 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 ( 19338 PWs) bands (ev): -38.2758 -38.2758 -38.2758 -38.2758 -38.2688 -38.2688 -38.2688 -38.2688 -4.7923 -4.7923 -4.7443 -4.7443 -4.6980 -4.6980 -4.6647 -4.6647 -4.4282 -4.4282 -4.3765 -4.3765 -4.3749 -4.3749 -4.3491 -4.3491 -2.7854 -2.7854 -2.7747 -2.7747 -2.5570 -2.5570 -2.5258 -2.5258 -2.2641 -2.2641 -2.2278 -2.2278 -1.9779 -1.9779 -1.9757 -1.9757 -1.9257 -1.9257 -1.8928 -1.8928 -1.5708 -1.5708 -1.5603 -1.5603 1.4707 1.4707 1.6495 1.6495 1.7115 1.7115 2.2785 2.2785 5.2725 5.2725 5.2776 5.2776 7.4832 7.4832 7.9225 7.9225 8.0034 8.0034 11.8231 11.8231 11.8984 11.8984 12.7605 12.7605 12.8176 12.8176 13.3570 13.3570 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 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 0.1910 ( 19311 PWs) bands (ev): -38.2757 -38.2757 -38.2757 -38.2757 -38.2688 -38.2688 -38.2688 -38.2688 -4.7922 -4.7922 -4.7443 -4.7443 -4.6980 -4.6980 -4.6647 -4.6647 -4.4279 -4.4279 -4.3766 -4.3766 -4.3747 -4.3747 -4.3492 -4.3492 -2.7852 -2.7852 -2.7746 -2.7746 -2.5563 -2.5563 -2.5267 -2.5267 -2.2651 -2.2651 -2.2257 -2.2257 -1.9756 -1.9756 -1.9756 -1.9756 -1.9252 -1.9252 -1.8975 -1.8975 -1.5710 -1.5710 -1.5606 -1.5606 1.6308 1.6308 1.6598 1.6598 1.7210 1.7210 2.0317 2.0317 5.1983 5.1983 5.2065 5.2065 8.1376 8.1376 8.2402 8.2402 8.2489 8.2489 10.0498 10.0498 11.9757 11.9757 11.9871 11.9871 12.4118 12.4118 12.8806 12.8807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7698 ev ! total energy = -525.37540688 Ry Harris-Foulkes estimate = -525.37540689 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.70048484 Ry hartree contribution = 123.33645803 Ry xc contribution = -143.71635043 Ry ewald contribution = -333.29502486 Ry smearing contrib. (-TS) = -0.00000478 Ry convergence has been achieved in 7 iterations Writing output data file LiTl.save init_run : 2.86s CPU 2.96s WALL ( 1 calls) electrons : 53.77s CPU 55.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.23s CPU 47.55s WALL ( 8 calls) sum_band : 6.84s CPU 7.21s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.65s CPU 1.00s WALL ( 8 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 238 calls) cegterg : 42.76s CPU 43.98s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.60s WALL ( 112 calls) addusdens : 0.42s CPU 0.75s WALL ( 8 calls) Called by *egterg: h_psi : 31.19s CPU 31.43s WALL ( 491 calls) s_psi : 2.60s CPU 2.60s WALL ( 491 calls) g_psi : 0.10s CPU 0.10s WALL ( 365 calls) cdiaghg : 4.57s CPU 4.65s WALL ( 463 calls) cegterg:over : 2.33s CPU 2.28s WALL ( 365 calls) cegterg:upda : 1.90s CPU 1.93s WALL ( 365 calls) cegterg:last : 0.73s CPU 0.71s WALL ( 112 calls) cdiaghg:chol : 0.24s CPU 0.27s WALL ( 463 calls) cdiaghg:inve : 0.20s CPU 0.18s WALL ( 463 calls) cdiaghg:para : 0.30s CPU 0.33s WALL ( 926 calls) Called by h_psi: h_psi:vloc : 26.90s CPU 27.14s WALL ( 491 calls) h_psi:vnl : 4.13s CPU 4.09s WALL ( 491 calls) add_vuspsi : 1.98s CPU 2.08s WALL ( 491 calls) General routines calbec : 2.83s CPU 2.67s WALL ( 603 calls) fft : 0.13s CPU 0.13s WALL ( 154 calls) fftw : 29.90s CPU 30.08s WALL ( 114748 calls) Parallel routines fft_scatter : 9.11s CPU 9.16s WALL ( 114902 calls) PWSCF : 1m 0.64s CPU 1m 3.87s WALL This run was terminated on: 20:37:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=