Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:52:20 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 22 6 1899 1423 204 Max 28 23 7 1916 1445 215 Sum 1993 1651 451 137131 103299 14875 bravais-lattice index = 14 lattice parameter (alat) = 9.4452 a.u. unit-cell volume = 1393.1370 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.445228 celldm(2)= 1.000000 celldm(3)= 1.909087 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 1.909087 ) 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 0.523811 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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 ) ( 0.9545436 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1746035), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1746035), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1746035), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1746035), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1746035), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1746035), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1746035), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1746035), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 137131 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 103299 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 364, 106) NL pseudopotentials 0.53 Mb ( 182, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1901) G-vector shells 0.01 Mb ( 964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 364, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.62 Mb ( 192, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 87.96690, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 6.9 total cpu time spent up to now is 21.9 secs total energy = -855.23012920 Ry Harris-Foulkes estimate = -855.26160223 Ry estimated scf accuracy < 0.06807391 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 28.8 secs total energy = -855.24018462 Ry Harris-Foulkes estimate = -855.24740577 Ry estimated scf accuracy < 0.01152121 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.4 total cpu time spent up to now is 36.1 secs total energy = -855.24334197 Ry Harris-Foulkes estimate = -855.24420297 Ry estimated scf accuracy < 0.00192435 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 2.9 total cpu time spent up to now is 43.2 secs total energy = -855.24373783 Ry Harris-Foulkes estimate = -855.24380011 Ry estimated scf accuracy < 0.00012864 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 50.1 secs total energy = -855.24377076 Ry Harris-Foulkes estimate = -855.24377514 Ry estimated scf accuracy < 0.00000961 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 57.5 secs total energy = -855.24377371 Ry Harris-Foulkes estimate = -855.24377385 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 2.2 total cpu time spent up to now is 64.7 secs total energy = -855.24377385 Ry Harris-Foulkes estimate = -855.24377384 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 3.8 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12947 PWs) bands (ev): -45.2238 -45.2238 -45.2222 -45.2222 -45.2171 -45.2171 -45.2154 -45.2154 -17.2939 -17.2939 -17.2866 -17.2866 -17.2668 -17.2668 -17.2561 -17.2561 -17.1202 -17.1202 -17.1158 -17.1158 -17.1117 -17.1117 -17.0998 -17.0998 -17.0978 -17.0978 -17.0787 -17.0787 -17.0763 -17.0763 -17.0727 -17.0727 -5.3524 -5.3524 -5.3518 -5.3518 -5.2738 -5.2738 -5.2721 -5.2721 -5.1842 -5.1842 -5.1820 -5.1820 -5.1511 -5.1511 -5.1502 -5.1502 -3.3310 -3.3310 -3.3305 -3.3305 -3.2028 -3.2028 -3.2020 -3.2020 -3.1888 -3.1888 -3.1811 -3.1811 -2.9622 -2.9622 -2.9615 -2.9615 -2.8580 -2.8580 -2.8483 -2.8483 -2.7983 -2.7983 -2.7971 -2.7971 -1.3594 -1.3594 -0.9372 -0.9372 4.2485 4.2485 5.8736 5.8736 6.0327 6.0327 6.9963 6.9963 7.3181 7.3181 7.4685 7.4685 8.4626 8.4626 8.7011 8.7011 9.0773 9.0773 10.3454 10.3454 10.7181 10.7181 10.7990 10.7990 11.1003 11.1003 11.6015 11.6015 11.8913 11.8918 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746 ( 12959 PWs) bands (ev): -45.2235 -45.2235 -45.2227 -45.2227 -45.2165 -45.2165 -45.2157 -45.2157 -17.2925 -17.2925 -17.2888 -17.2888 -17.2636 -17.2636 -17.2585 -17.2585 -17.1171 -17.1171 -17.1149 -17.1149 -17.1129 -17.1129 -17.1089 -17.1089 -17.0888 -17.0888 -17.0816 -17.0816 -17.0754 -17.0754 -17.0735 -17.0735 -5.3523 -5.3523 -5.3521 -5.3521 -5.2734 -5.2734 -5.2724 -5.2724 -5.1836 -5.1836 -5.1825 -5.1825 -5.1509 -5.1509 -5.1504 -5.1504 -3.3309 -3.3309 -3.3307 -3.3307 -3.2025 -3.2025 -3.2023 -3.2023 -3.1869 -3.1869 -3.1830 -3.1830 -2.9620 -2.9620 -2.9617 -2.9617 -2.8556 -2.8556 -2.8507 -2.8507 -2.7982 -2.7982 -2.7974 -2.7974 -1.2656 -1.2656 -1.0561 -1.0561 4.7155 4.7155 5.9063 5.9063 5.9212 5.9212 5.9912 5.9912 7.3538 7.3538 7.4314 7.4314 8.5270 8.5270 8.6480 8.6480 10.3267 10.3267 10.3781 10.3781 10.7182 10.7182 10.8796 10.8796 10.8949 10.8949 11.3473 11.3473 11.5901 11.5901 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 12925 PWs) bands (ev): -45.2235 -45.2235 -45.2219 -45.2219 -45.2173 -45.2173 -45.2157 -45.2157 -17.2931 -17.2931 -17.2856 -17.2856 -17.2683 -17.2683 -17.2581 -17.2581 -17.1203 -17.1203 -17.1153 -17.1153 -17.1121 -17.1121 -17.1003 -17.1003 -17.0957 -17.0957 -17.0787 -17.0787 -17.0767 -17.0767 -17.0728 -17.0728 -5.3615 -5.3615 -5.3611 -5.3611 -5.2811 -5.2811 -5.2793 -5.2793 -5.1872 -5.1872 -5.1862 -5.1862 -5.1554 -5.1554 -5.1549 -5.1549 -3.3757 -3.3757 -3.3739 -3.3739 -3.2082 -3.2082 -3.2070 -3.2070 -3.1156 -3.1156 -3.1098 -3.1098 -2.9561 -2.9561 -2.9544 -2.9544 -2.8560 -2.8560 -2.8464 -2.8464 -2.7666 -2.7666 -2.7653 -2.7653 -1.2044 -1.2044 -0.7926 -0.7926 4.4410 4.4410 4.7859 4.7859 4.9635 4.9635 7.1184 7.1184 7.2298 7.2298 7.5509 7.5509 8.4529 8.4529 8.6848 8.6848 9.2831 9.2831 10.3647 10.3647 10.5228 10.5228 10.9611 10.9611 11.1499 11.1499 11.5738 11.5738 11.8087 11.8088 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 0.5861 0.5861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1746 ( 12905 PWs) bands (ev): -45.2232 -45.2232 -45.2224 -45.2224 -45.2168 -45.2168 -45.2160 -45.2160 -17.2916 -17.2916 -17.2880 -17.2880 -17.2651 -17.2651 -17.2603 -17.2603 -17.1180 -17.1180 -17.1148 -17.1148 -17.1125 -17.1125 -17.1073 -17.1073 -17.0884 -17.0884 -17.0815 -17.0815 -17.0756 -17.0756 -17.0736 -17.0736 -5.3614 -5.3614 -5.3612 -5.3612 -5.2806 -5.2806 -5.2797 -5.2797 -5.1870 -5.1870 -5.1865 -5.1865 -5.1552 -5.1552 -5.1550 -5.1550 -3.3753 -3.3753 -3.3744 -3.3744 -3.2079 -3.2079 -3.2073 -3.2073 -3.1141 -3.1141 -3.1112 -3.1112 -2.9556 -2.9556 -2.9548 -2.9548 -2.8537 -2.8537 -2.8488 -2.8488 -2.7663 -2.7663 -2.7657 -2.7657 -1.1125 -1.1125 -0.9081 -0.9081 4.8093 4.8093 4.8961 4.8961 4.9387 4.9387 6.0787 6.0787 7.3023 7.3023 7.4554 7.4554 8.4970 8.4970 8.6410 8.6410 10.3124 10.3124 10.4308 10.4308 10.6993 10.6993 11.1571 11.1571 11.2246 11.2246 11.5792 11.5792 11.8358 11.8358 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 12889 PWs) bands (ev): -45.2227 -45.2227 -45.2210 -45.2210 -45.2181 -45.2181 -45.2165 -45.2165 -17.2907 -17.2907 -17.2831 -17.2831 -17.2723 -17.2723 -17.2629 -17.2629 -17.1214 -17.1214 -17.1138 -17.1137 -17.1118 -17.1118 -17.1007 -17.1007 -17.0921 -17.0921 -17.0799 -17.0799 -17.0770 -17.0770 -17.0729 -17.0729 -5.3806 -5.3806 -5.3802 -5.3802 -5.3072 -5.3072 -5.3056 -5.3056 -5.1976 -5.1976 -5.1967 -5.1967 -5.1541 -5.1541 -5.1532 -5.1532 -3.4220 -3.4220 -3.4192 -3.4192 -3.2285 -3.2285 -3.2262 -3.2262 -3.0378 -3.0378 -3.0354 -3.0354 -2.9207 -2.9207 -2.9195 -2.9195 -2.8216 -2.8216 -2.8121 -2.8121 -2.7120 -2.7120 -2.7087 -2.7087 -0.7227 -0.7227 -0.3471 -0.3471 3.1580 3.1580 3.3914 3.3914 5.0063 5.0063 6.5942 6.5942 6.9306 6.9306 7.4624 7.4624 8.1213 8.1213 8.3332 8.3332 9.1102 9.1102 9.8708 9.8708 10.5089 10.5089 11.7709 11.7709 11.8817 11.8817 12.1923 12.1923 12.5640 12.5640 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1746 ( 12882 PWs) bands (ev): -45.2224 -45.2224 -45.2216 -45.2216 -45.2176 -45.2176 -45.2168 -45.2168 -17.2892 -17.2892 -17.2857 -17.2857 -17.2692 -17.2692 -17.2648 -17.2648 -17.1198 -17.1198 -17.1162 -17.1162 -17.1094 -17.1094 -17.1045 -17.1045 -17.0879 -17.0879 -17.0822 -17.0822 -17.0759 -17.0759 -17.0738 -17.0738 -5.3805 -5.3805 -5.3803 -5.3803 -5.3068 -5.3068 -5.3060 -5.3060 -5.1973 -5.1973 -5.1969 -5.1969 -5.1538 -5.1538 -5.1534 -5.1534 -3.4213 -3.4213 -3.4199 -3.4199 -3.2279 -3.2279 -3.2268 -3.2268 -3.0371 -3.0371 -3.0358 -3.0358 -2.9204 -2.9204 -2.9198 -2.9198 -2.8192 -2.8192 -2.8144 -2.8144 -2.7113 -2.7113 -2.7096 -2.7096 -0.6380 -0.6380 -0.4513 -0.4513 3.2100 3.2100 3.3269 3.3269 5.4369 5.4369 6.4833 6.4833 6.6872 6.6872 6.9072 6.9072 8.1364 8.1364 8.3216 8.3216 9.3621 9.3621 10.1590 10.1590 11.1249 11.1249 11.8453 11.8453 11.9311 11.9311 12.1903 12.1903 12.5624 12.5624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 12890 PWs) bands (ev): -45.2217 -45.2217 -45.2201 -45.2201 -45.2191 -45.2191 -45.2174 -45.2174 -17.2876 -17.2876 -17.2798 -17.2798 -17.2769 -17.2769 -17.2679 -17.2679 -17.1228 -17.1228 -17.1123 -17.1123 -17.1116 -17.1116 -17.1000 -17.1000 -17.0902 -17.0902 -17.0805 -17.0805 -17.0786 -17.0786 -17.0724 -17.0724 -5.3933 -5.3933 -5.3928 -5.3928 -5.3369 -5.3369 -5.3359 -5.3359 -5.2017 -5.2017 -5.2006 -5.2006 -5.1497 -5.1497 -5.1492 -5.1492 -3.4389 -3.4389 -3.4354 -3.4354 -3.2579 -3.2579 -3.2563 -3.2563 -3.0064 -3.0064 -3.0008 -3.0008 -2.9009 -2.9009 -2.8993 -2.8993 -2.7644 -2.7644 -2.7563 -2.7563 -2.6734 -2.6734 -2.6677 -2.6677 0.0376 0.0376 0.3078 0.3078 1.8248 1.8248 2.0405 2.0405 5.8417 5.8417 6.1965 6.1965 6.5442 6.5442 7.0092 7.0092 7.8021 7.8021 8.0445 8.0445 8.8762 8.8762 9.7480 9.7480 10.6062 10.6062 11.5123 11.5123 11.6184 11.6184 12.5461 12.5461 13.3491 13.3491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1746 ( 12894 PWs) bands (ev): -45.2215 -45.2215 -45.2207 -45.2207 -45.2184 -45.2184 -45.2177 -45.2177 -17.2863 -17.2863 -17.2831 -17.2831 -17.2733 -17.2733 -17.2695 -17.2695 -17.1212 -17.1212 -17.1171 -17.1171 -17.1069 -17.1069 -17.1021 -17.1021 -17.0880 -17.0880 -17.0834 -17.0834 -17.0762 -17.0762 -17.0735 -17.0735 -5.3932 -5.3932 -5.3929 -5.3929 -5.3366 -5.3366 -5.3362 -5.3362 -5.2014 -5.2014 -5.2009 -5.2009 -5.1496 -5.1496 -5.1493 -5.1493 -3.4381 -3.4381 -3.4363 -3.4363 -3.2575 -3.2575 -3.2568 -3.2568 -3.0049 -3.0049 -3.0021 -3.0021 -2.9005 -2.9005 -2.8997 -2.8997 -2.7623 -2.7623 -2.7583 -2.7583 -2.6720 -2.6720 -2.6692 -2.6692 0.1026 0.1026 0.2380 0.2380 1.8640 1.8640 1.9728 1.9728 6.1336 6.1336 6.3510 6.3510 6.4326 6.4326 6.8894 6.8894 7.8237 7.8237 8.1058 8.1058 8.4143 8.4143 9.1091 9.1091 11.1677 11.1677 11.9367 11.9367 12.1154 12.1154 12.6834 12.6834 13.0084 13.0085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 12921 PWs) bands (ev): -45.2229 -45.2229 -45.2213 -45.2213 -45.2179 -45.2179 -45.2162 -45.2162 -17.2915 -17.2915 -17.2840 -17.2840 -17.2711 -17.2711 -17.2615 -17.2615 -17.1213 -17.1213 -17.1140 -17.1140 -17.1120 -17.1120 -17.1006 -17.1006 -17.0931 -17.0931 -17.0799 -17.0799 -17.0768 -17.0768 -17.0728 -17.0728 -5.3772 -5.3772 -5.3738 -5.3738 -5.3030 -5.3030 -5.2927 -5.2927 -5.2072 -5.2072 -5.1798 -5.1798 -5.1620 -5.1620 -5.1499 -5.1499 -3.4114 -3.4114 -3.4078 -3.4078 -3.2254 -3.2254 -3.2171 -3.2171 -3.0522 -3.0522 -3.0489 -3.0489 -2.9470 -2.9470 -2.9382 -2.9382 -2.8249 -2.8249 -2.8151 -2.8151 -2.7262 -2.7262 -2.7215 -2.7215 -0.8854 -0.8854 -0.4967 -0.4967 3.6571 3.6571 3.8195 3.8195 4.8214 4.8214 6.4678 6.4678 6.5977 6.5977 7.4497 7.4497 9.0377 9.0377 9.1357 9.1357 9.5547 9.5547 9.7141 9.7141 10.2860 10.2860 10.5794 10.5794 10.9274 10.9274 12.5376 12.5376 12.8139 12.8139 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1746 ( 12900 PWs) bands (ev): -45.2226 -45.2226 -45.2218 -45.2218 -45.2173 -45.2173 -45.2166 -45.2166 -17.2900 -17.2900 -17.2864 -17.2864 -17.2680 -17.2680 -17.2635 -17.2635 -17.1201 -17.1201 -17.1137 -17.1137 -17.1122 -17.1122 -17.1045 -17.1045 -17.0882 -17.0882 -17.0819 -17.0819 -17.0763 -17.0763 -17.0734 -17.0734 -5.3772 -5.3772 -5.3738 -5.3738 -5.3029 -5.3029 -5.2927 -5.2927 -5.2072 -5.2072 -5.1798 -5.1798 -5.1620 -5.1620 -5.1499 -5.1499 -3.4112 -3.4112 -3.4081 -3.4081 -3.2253 -3.2253 -3.2172 -3.2172 -3.0514 -3.0514 -3.0495 -3.0495 -2.9468 -2.9468 -2.9382 -2.9382 -2.8230 -2.8230 -2.8171 -2.8171 -2.7261 -2.7261 -2.7217 -2.7217 -0.7981 -0.7981 -0.6049 -0.6049 3.6970 3.6970 3.7776 3.7776 5.2511 5.2511 6.2397 6.2397 6.5207 6.5207 6.7741 6.7741 9.0871 9.0871 9.1648 9.1648 9.8660 9.8660 10.1474 10.1474 10.5269 10.5269 10.6686 10.6686 11.3904 11.3904 12.1116 12.1116 12.2097 12.2097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 12892 PWs) bands (ev): -45.2220 -45.2220 -45.2204 -45.2204 -45.2188 -45.2188 -45.2172 -45.2172 -17.2885 -17.2885 -17.2809 -17.2809 -17.2755 -17.2755 -17.2667 -17.2667 -17.1232 -17.1232 -17.1124 -17.1124 -17.1113 -17.1112 -17.0991 -17.0991 -17.0910 -17.0910 -17.0821 -17.0821 -17.0776 -17.0776 -17.0720 -17.0720 -5.3971 -5.3971 -5.3856 -5.3856 -5.3340 -5.3340 -5.3259 -5.3259 -5.2175 -5.2175 -5.1789 -5.1789 -5.1590 -5.1590 -5.1438 -5.1438 -3.4304 -3.4304 -3.4251 -3.4251 -3.2596 -3.2596 -3.2435 -3.2435 -3.0360 -3.0360 -3.0187 -3.0187 -2.9093 -2.9093 -2.9023 -2.9023 -2.7834 -2.7834 -2.7761 -2.7761 -2.6559 -2.6559 -2.6535 -2.6535 -0.2476 -0.2476 0.0864 0.0864 2.3266 2.3266 2.5217 2.5217 5.4475 5.4475 5.7217 5.7217 5.8533 5.8533 7.5378 7.5378 8.4462 8.4462 9.0548 9.0548 9.4278 9.4278 9.8255 9.8255 10.3130 10.3130 11.5819 11.5819 11.9730 11.9730 12.1023 12.1023 12.3487 12.3487 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 0.7874 0.7874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1746 ( 12899 PWs) bands (ev): -45.2217 -45.2217 -45.2210 -45.2210 -45.2182 -45.2182 -45.2175 -45.2175 -17.2872 -17.2872 -17.2838 -17.2838 -17.2723 -17.2723 -17.2683 -17.2683 -17.1225 -17.1225 -17.1144 -17.1144 -17.1096 -17.1096 -17.1004 -17.1004 -17.0888 -17.0888 -17.0831 -17.0831 -17.0776 -17.0776 -17.0723 -17.0723 -5.3971 -5.3971 -5.3856 -5.3856 -5.3339 -5.3339 -5.3260 -5.3260 -5.2175 -5.2175 -5.1790 -5.1790 -5.1590 -5.1590 -5.1438 -5.1438 -3.4303 -3.4303 -3.4253 -3.4253 -3.2596 -3.2596 -3.2436 -3.2436 -3.0359 -3.0359 -3.0185 -3.0185 -2.9092 -2.9092 -2.9023 -2.9023 -2.7828 -2.7828 -2.7767 -2.7767 -2.6554 -2.6554 -2.6541 -2.6541 -0.1711 -0.1711 -0.0048 -0.0048 2.3711 2.3711 2.4688 2.4688 5.5316 5.5316 5.6984 5.6984 6.1254 6.1254 7.0676 7.0676 8.5430 8.5430 9.0140 9.0140 9.3515 9.3515 9.6227 9.6227 10.7328 10.7328 11.3540 11.3540 11.7285 11.7285 12.0710 12.0710 12.3320 12.3320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 12898 PWs) bands (ev): -45.2213 -45.2213 -45.2197 -45.2197 -45.2195 -45.2195 -45.2179 -45.2179 -17.2862 -17.2862 -17.2793 -17.2793 -17.2777 -17.2777 -17.2700 -17.2700 -17.1241 -17.1241 -17.1126 -17.1126 -17.1101 -17.1101 -17.0974 -17.0974 -17.0909 -17.0909 -17.0829 -17.0829 -17.0784 -17.0784 -17.0714 -17.0714 -5.4062 -5.4062 -5.3879 -5.3879 -5.3481 -5.3481 -5.3467 -5.3467 -5.2184 -5.2184 -5.1798 -5.1798 -5.1556 -5.1556 -5.1414 -5.1414 -3.4326 -3.4326 -3.4263 -3.4263 -3.2786 -3.2786 -3.2616 -3.2616 -3.0343 -3.0343 -3.0148 -3.0148 -2.8910 -2.8910 -2.8827 -2.8827 -2.7682 -2.7682 -2.7658 -2.7658 -2.6186 -2.6186 -2.6137 -2.6137 0.4199 0.4199 0.5557 0.5557 1.5713 1.5713 1.6158 1.6158 5.3122 5.3122 5.5688 5.5688 6.4249 6.4249 6.7487 6.7487 8.4124 8.4124 8.9213 8.9213 9.3450 9.3450 9.6899 9.6899 11.0886 11.0886 11.2608 11.2608 11.4383 11.4383 12.7294 12.7294 13.0818 13.0819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1746 ( 12907 PWs) bands (ev): -45.2211 -45.2211 -45.2204 -45.2204 -45.2187 -45.2187 -45.2181 -45.2181 -17.2850 -17.2850 -17.2822 -17.2822 -17.2746 -17.2746 -17.2713 -17.2713 -17.1235 -17.1235 -17.1151 -17.1151 -17.1079 -17.1079 -17.0981 -17.0981 -17.0897 -17.0897 -17.0840 -17.0840 -17.0780 -17.0780 -17.0718 -17.0718 -5.4062 -5.4062 -5.3879 -5.3879 -5.3481 -5.3481 -5.3468 -5.3468 -5.2183 -5.2183 -5.1798 -5.1798 -5.1556 -5.1556 -5.1414 -5.1414 -3.4324 -3.4324 -3.4265 -3.4265 -3.2786 -3.2786 -3.2617 -3.2617 -3.0342 -3.0342 -3.0147 -3.0147 -2.8910 -2.8910 -2.8826 -2.8826 -2.7681 -2.7681 -2.7659 -2.7659 -2.6184 -2.6184 -2.6140 -2.6140 0.4609 0.4609 0.5304 0.5304 1.5607 1.5607 1.5857 1.5857 5.3198 5.3198 5.4484 5.4484 6.8109 6.8109 7.0421 7.0421 8.2322 8.2322 8.4474 8.4474 9.1660 9.1660 9.4295 9.4295 10.4665 10.4665 11.2599 11.2599 12.6310 12.6310 12.7576 12.7576 13.3825 13.3825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 12900 PWs) bands (ev): -45.2210 -45.2210 -45.2198 -45.2198 -45.2194 -45.2194 -45.2181 -45.2181 -17.2851 -17.2851 -17.2805 -17.2805 -17.2765 -17.2765 -17.2713 -17.2713 -17.1251 -17.1251 -17.1135 -17.1135 -17.1081 -17.1081 -17.0948 -17.0948 -17.0916 -17.0916 -17.0861 -17.0861 -17.0780 -17.0780 -17.0707 -17.0707 -5.4136 -5.4136 -5.3850 -5.3850 -5.3549 -5.3549 -5.3524 -5.3524 -5.2232 -5.2232 -5.1685 -5.1685 -5.1598 -5.1598 -5.1381 -5.1381 -3.4221 -3.4221 -3.4135 -3.4135 -3.2919 -3.2919 -3.2682 -3.2682 -3.0585 -3.0585 -3.0353 -3.0353 -2.8796 -2.8796 -2.8736 -2.8736 -2.7784 -2.7784 -2.7763 -2.7763 -2.5786 -2.5786 -2.5724 -2.5724 0.4812 0.4812 0.7266 0.7267 1.4736 1.4736 1.6447 1.6447 4.8381 4.8381 4.9313 4.9313 6.4103 6.4103 7.4557 7.4557 7.5244 7.5244 9.6018 9.6018 10.5555 10.5555 10.9054 10.9054 11.0072 11.0072 11.5281 11.5281 11.8519 11.8519 11.9514 11.9515 12.1217 12.1217 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 0.9994 0.9994 0.9087 0.9087 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1746 ( 12900 PWs) bands (ev): -45.2208 -45.2208 -45.2203 -45.2203 -45.2188 -45.2188 -45.2183 -45.2183 -17.2842 -17.2842 -17.2820 -17.2820 -17.2749 -17.2749 -17.2723 -17.2723 -17.1248 -17.1248 -17.1142 -17.1142 -17.1078 -17.1078 -17.0945 -17.0945 -17.0912 -17.0912 -17.0861 -17.0861 -17.0785 -17.0785 -17.0708 -17.0708 -5.4136 -5.4136 -5.3850 -5.3850 -5.3549 -5.3549 -5.3524 -5.3524 -5.2232 -5.2232 -5.1686 -5.1686 -5.1597 -5.1597 -5.1381 -5.1381 -3.4221 -3.4221 -3.4135 -3.4135 -3.2919 -3.2919 -3.2683 -3.2683 -3.0585 -3.0585 -3.0351 -3.0351 -2.8795 -2.8795 -2.8736 -2.8736 -2.7781 -2.7781 -2.7767 -2.7767 -2.5786 -2.5786 -2.5725 -2.5725 0.5408 0.5408 0.6639 0.6639 1.5123 1.5123 1.5969 1.5969 4.7973 4.7973 4.8463 4.8463 6.8350 6.8350 7.5096 7.5096 7.8850 7.8850 8.6289 8.6289 10.1820 10.1820 10.4525 10.4525 10.7792 10.7792 10.9337 10.9337 11.8395 11.8395 11.9793 11.9793 12.8524 12.8524 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 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.5556 ev ! total energy = -855.24377386 Ry Harris-Foulkes estimate = -855.24377385 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -436.84690589 Ry hartree contribution = 266.05546486 Ry xc contribution = -188.27452714 Ry ewald contribution = -496.17761479 Ry smearing contrib. (-TS) = -0.00019091 Ry convergence has been achieved in 8 iterations Writing output data file NaTl.save init_run : 2.32s CPU 2.51s WALL ( 1 calls) electrons : 68.32s CPU 69.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.14s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.41s CPU 60.04s WALL ( 9 calls) sum_band : 8.26s CPU 8.38s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.54s CPU 0.57s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 304 calls) cegterg : 58.16s CPU 58.67s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 144 calls) addusdens : 0.28s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 37.92s CPU 38.42s WALL ( 636 calls) s_psi : 2.86s CPU 2.88s WALL ( 636 calls) g_psi : 0.06s CPU 0.06s WALL ( 476 calls) cdiaghg : 12.75s CPU 12.72s WALL ( 604 calls) cegterg:over : 2.40s CPU 2.44s WALL ( 476 calls) cegterg:upda : 1.67s CPU 1.67s WALL ( 476 calls) cegterg:last : 0.68s CPU 0.65s WALL ( 144 calls) cdiaghg:chol : 0.57s CPU 0.58s WALL ( 604 calls) cdiaghg:inve : 0.49s CPU 0.41s WALL ( 604 calls) cdiaghg:para : 0.81s CPU 0.83s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 34.04s CPU 34.51s WALL ( 636 calls) h_psi:vnl : 3.80s CPU 3.81s WALL ( 636 calls) add_vuspsi : 1.92s CPU 1.89s WALL ( 636 calls) General routines calbec : 2.53s CPU 2.60s WALL ( 780 calls) fft : 0.11s CPU 0.13s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 38.74s CPU 39.20s WALL ( 197776 calls) interpolate : 0.07s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 21.79s CPU 22.15s WALL ( 198121 calls) PWSCF : 1m16.21s CPU 1m20.47s WALL This run was terminated on: 7:53:41 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=