Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:57 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 124 36 10 6254 998 152 Max 125 37 11 6259 1023 155 Sum 4485 1321 373 225199 36377 5497 bravais-lattice index = 14 lattice parameter (alat) = 9.3296 a.u. unit-cell volume = 812.0558 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.329577 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 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_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 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_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 225199 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 264, 128) NL pseudopotentials 0.55 Mb ( 132, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6259) G-vector shells 0.01 Mb ( 990) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 264, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.99249, renormalised to 106.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 4.5 total cpu time spent up to now is 13.2 secs total energy = -1142.93891233 Ry Harris-Foulkes estimate = -1143.26591255 Ry estimated scf accuracy < 0.46653533 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.3 secs total energy = -1143.05948941 Ry Harris-Foulkes estimate = -1143.13056943 Ry estimated scf accuracy < 0.10543559 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 3.5 total cpu time spent up to now is 23.9 secs total energy = -1143.08819259 Ry Harris-Foulkes estimate = -1143.09510325 Ry estimated scf accuracy < 0.01218705 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 9.7 total cpu time spent up to now is 33.1 secs total energy = -1143.09208493 Ry Harris-Foulkes estimate = -1143.09308876 Ry estimated scf accuracy < 0.00258089 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 4.5 total cpu time spent up to now is 38.9 secs total energy = -1143.09267682 Ry Harris-Foulkes estimate = -1143.09269372 Ry estimated scf accuracy < 0.00005648 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 5.1 total cpu time spent up to now is 46.3 secs total energy = -1143.09270540 Ry Harris-Foulkes estimate = -1143.09270500 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 5.7 total cpu time spent up to now is 53.6 secs total energy = -1143.09270575 Ry Harris-Foulkes estimate = -1143.09270571 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 4.2 total cpu time spent up to now is 59.0 secs total energy = -1143.09270578 Ry Harris-Foulkes estimate = -1143.09270576 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 3.2 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -46.5456 -46.5456 -46.5038 -46.5038 -46.5038 -46.5038 -46.3725 -46.3725 -46.3725 -46.3725 -46.3725 -46.3725 -21.0729 -21.0729 -21.0729 -21.0729 -21.0390 -21.0390 -20.8598 -20.8598 -20.8598 -20.8598 -20.7201 -20.7201 -20.2565 -20.2565 -20.2565 -20.2565 -20.2530 -20.2530 -20.1982 -20.1982 -20.0504 -20.0504 -20.0504 -20.0504 -19.9948 -19.9948 -19.9948 -19.9948 -19.9530 -19.9530 -19.6827 -19.6827 -19.6795 -19.6795 -19.6795 -19.6795 -0.7049 -0.7049 -0.7049 -0.7049 -0.6859 -0.6859 -0.6859 -0.6859 1.7874 1.7874 1.7874 1.7874 1.8066 1.8066 1.8066 1.8066 1.8069 1.8069 1.8849 1.8849 6.3384 6.3384 8.3249 8.3249 13.1533 13.1533 13.9403 13.9403 14.1125 14.1125 14.1125 14.1125 14.8192 14.8192 14.8192 14.8192 15.1128 15.1128 15.1128 15.1128 15.4028 15.4028 15.4396 15.4396 15.4396 15.4396 15.6273 15.6273 16.2571 16.2571 17.0040 17.0040 17.0040 17.0040 17.0544 17.0544 17.2458 17.2458 17.2458 17.2458 18.8125 18.8125 18.8350 18.8350 18.8350 18.8350 19.4564 19.4564 19.4564 19.4564 19.7539 19.7539 19.7539 19.7539 19.7772 19.7772 19.7858 19.7858 19.7979 19.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4557 PWs) bands (ev): -46.5391 -46.5391 -46.5067 -46.5067 -46.4939 -46.4939 -46.3863 -46.3863 -46.3725 -46.3725 -46.3725 -46.3725 -21.0711 -21.0711 -21.0578 -21.0578 -21.0098 -21.0098 -20.8623 -20.8623 -20.8506 -20.8506 -20.7319 -20.7319 -20.2551 -20.2551 -20.2538 -20.2538 -20.2333 -20.2333 -20.1813 -20.1813 -20.0710 -20.0710 -20.0426 -20.0426 -19.9928 -19.9928 -19.9902 -19.9902 -19.9587 -19.9587 -19.7570 -19.7570 -19.6821 -19.6821 -19.6800 -19.6800 -0.7053 -0.7053 -0.7041 -0.7041 -0.6889 -0.6889 -0.6880 -0.6880 1.7844 1.7844 1.7910 1.7910 1.8014 1.8014 1.8061 1.8061 1.8109 1.8109 1.8731 1.8731 6.5580 6.5580 8.2072 8.2072 13.0746 13.0746 13.6477 13.6477 13.8931 13.8931 14.1748 14.1748 14.5153 14.5153 14.8747 14.8747 15.2129 15.2129 15.5007 15.5007 15.5203 15.5203 15.5481 15.5481 15.6930 15.6930 15.8585 15.8585 16.3569 16.3569 16.9799 16.9799 17.0215 17.0215 17.0365 17.0365 17.2428 17.2428 17.2689 17.2689 18.7446 18.7446 18.8032 18.8032 18.8087 18.8087 19.2652 19.2652 19.3194 19.3194 19.6182 19.6182 19.6407 19.6407 19.7244 19.7244 19.7268 19.7268 19.7708 19.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 4548 PWs) bands (ev): -46.5263 -46.5263 -46.5148 -46.5148 -46.4636 -46.4636 -46.4217 -46.4217 -46.3726 -46.3726 -46.3726 -46.3726 -21.0664 -21.0664 -21.0603 -21.0603 -20.9237 -20.9237 -20.8762 -20.8762 -20.8190 -20.8190 -20.7677 -20.7677 -20.2526 -20.2526 -20.2522 -20.2522 -20.1705 -20.1705 -20.1153 -20.1153 -20.1140 -20.1140 -20.0214 -20.0214 -20.0063 -20.0063 -19.9795 -19.9795 -19.9689 -19.9689 -19.9361 -19.9361 -19.6823 -19.6823 -19.6814 -19.6814 -0.7070 -0.7070 -0.7058 -0.7058 -0.6912 -0.6912 -0.6903 -0.6903 1.7794 1.7794 1.7850 1.7850 1.8027 1.8027 1.8064 1.8064 1.8247 1.8247 1.8479 1.8479 7.1319 7.1319 7.7904 7.7904 12.8229 12.8229 13.0293 13.0293 13.8668 13.8668 14.0249 14.0249 14.7908 14.7908 14.9613 14.9613 15.6987 15.6987 15.7150 15.7150 15.8480 15.8480 15.9427 15.9427 15.9954 15.9954 16.3768 16.3768 16.6050 16.6050 16.8391 16.8391 16.8692 16.8692 16.8712 16.8712 17.0060 17.0060 17.1578 17.1578 18.2951 18.2951 18.7533 18.7533 18.8180 18.8180 18.8225 18.8225 19.0852 19.0852 19.1267 19.1267 19.4392 19.4392 19.4417 19.4417 19.6949 19.6949 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 4597 PWs) bands (ev): -46.5324 -46.5324 -46.5023 -46.5023 -46.4915 -46.4915 -46.3876 -46.3876 -46.3851 -46.3851 -46.3726 -46.3726 -21.0649 -21.0649 -21.0234 -21.0234 -21.0036 -21.0036 -20.8595 -20.8595 -20.8479 -20.8479 -20.7429 -20.7429 -20.2574 -20.2574 -20.2319 -20.2319 -20.2260 -20.2260 -20.1691 -20.1691 -20.0735 -20.0735 -20.0505 -20.0505 -19.9928 -19.9928 -19.9880 -19.9880 -19.9616 -19.9616 -19.7602 -19.7602 -19.7548 -19.7548 -19.6812 -19.6812 -0.7060 -0.7060 -0.7035 -0.7035 -0.6916 -0.6916 -0.6904 -0.6904 1.7812 1.7812 1.7905 1.7905 1.8007 1.8007 1.8044 1.8044 1.8144 1.8144 1.8629 1.8629 6.7654 6.7654 8.1469 8.1469 12.8385 12.8385 13.3534 13.3534 13.8847 13.8847 14.2314 14.2314 14.5577 14.5577 14.9029 14.9029 15.2491 15.2491 15.5009 15.5009 15.5857 15.5857 15.8471 15.8471 15.9535 15.9535 15.9929 15.9929 16.4198 16.4198 16.9758 16.9758 17.0592 17.0592 17.0975 17.0975 17.1863 17.1863 17.3062 17.3062 18.5854 18.5854 18.6802 18.6802 18.8344 18.8344 19.0447 19.0447 19.3026 19.3026 19.4771 19.4771 19.5336 19.5336 19.5669 19.5669 19.5881 19.5881 19.6142 19.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 4570 PWs) bands (ev): -46.5216 -46.5216 -46.5053 -46.5053 -46.4641 -46.4641 -46.4221 -46.4221 -46.3863 -46.3863 -46.3726 -46.3726 -21.0639 -21.0639 -21.0151 -21.0151 -20.9217 -20.9217 -20.8714 -20.8714 -20.8227 -20.8227 -20.7762 -20.7762 -20.2574 -20.2574 -20.2236 -20.2236 -20.1604 -20.1604 -20.1145 -20.1145 -20.1071 -20.1071 -20.0371 -20.0371 -20.0055 -20.0055 -19.9861 -19.9861 -19.9644 -19.9644 -19.9343 -19.9343 -19.7581 -19.7581 -19.6818 -19.6818 -0.7090 -0.7090 -0.7051 -0.7051 -0.6939 -0.6939 -0.6919 -0.6919 1.7714 1.7714 1.7900 1.7900 1.7964 1.7964 1.8078 1.8078 1.8253 1.8253 1.8425 1.8425 7.2949 7.2949 7.8561 7.8561 12.5082 12.5082 12.7285 12.7285 13.9809 13.9809 14.2102 14.2102 14.7833 14.7833 15.1510 15.1510 15.5140 15.5140 15.7666 15.7666 15.9205 15.9205 16.0041 16.0041 16.1286 16.1286 16.4421 16.4421 16.5637 16.5637 16.8058 16.8058 16.9351 16.9351 17.0902 17.0902 17.1790 17.1790 17.3289 17.3289 18.2101 18.2101 18.5247 18.5247 18.6503 18.6503 18.7460 18.7460 18.7962 18.7962 19.0979 19.0979 19.2974 19.2974 19.3776 19.3776 19.4137 19.4137 19.5322 19.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8565 0.8565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 4548 PWs) bands (ev): -46.5182 -46.5182 -46.4775 -46.4775 -46.4599 -46.4599 -46.4269 -46.4269 -46.4173 -46.4173 -46.3726 -46.3726 -21.0641 -21.0641 -20.9294 -20.9294 -20.9082 -20.9082 -20.8650 -20.8650 -20.8294 -20.8294 -20.8025 -20.8025 -20.2573 -20.2573 -20.1467 -20.1467 -20.1279 -20.1279 -20.1122 -20.1122 -20.0941 -20.0941 -20.0596 -20.0596 -20.0133 -20.0133 -19.9965 -19.9965 -19.9635 -19.9635 -19.9413 -19.9413 -19.9201 -19.9201 -19.6824 -19.6824 -0.7135 -0.7135 -0.7071 -0.7071 -0.6954 -0.6954 -0.6929 -0.6929 1.7602 1.7602 1.7884 1.7884 1.7974 1.7974 1.8021 1.8021 1.8273 1.8273 1.8377 1.8377 7.6624 7.6624 7.8999 7.8999 12.0200 12.0200 12.1930 12.1930 14.3188 14.3188 14.5493 14.5493 14.8660 14.8660 15.4165 15.4165 15.4359 15.4359 15.7518 15.7518 15.8993 15.8993 16.0177 16.0177 16.0909 16.0909 16.3602 16.3602 16.9057 16.9057 17.1182 17.1182 17.2738 17.2738 17.3489 17.3489 17.3579 17.3579 17.6768 17.6768 18.0026 18.0026 18.1549 18.1549 18.2475 18.2475 18.4176 18.4176 18.4750 18.4750 18.5534 18.5534 19.0559 19.0559 19.1292 19.1292 19.1776 19.1776 19.4990 19.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.5798 0.5798 0.4154 0.4154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2000 ( 4569 PWs) bands (ev): -46.5245 -46.5245 -46.4941 -46.4941 -46.4940 -46.4940 -46.3874 -46.3874 -46.3874 -46.3874 -46.3845 -46.3845 -21.0231 -21.0231 -21.0208 -21.0208 -21.0004 -21.0004 -20.8558 -20.8558 -20.8471 -20.8471 -20.7531 -20.7531 -20.2484 -20.2484 -20.2224 -20.2224 -20.2171 -20.2171 -20.1590 -20.1590 -20.0723 -20.0723 -20.0570 -20.0570 -20.0015 -20.0015 -19.9800 -19.9800 -19.9656 -19.9656 -19.7686 -19.7686 -19.7565 -19.7565 -19.7480 -19.7480 -0.7057 -0.7057 -0.7034 -0.7034 -0.6947 -0.6947 -0.6931 -0.6931 1.7830 1.7830 1.7847 1.7847 1.7987 1.7987 1.8065 1.8065 1.8147 1.8147 1.8534 1.8534 6.9602 6.9602 8.1202 8.1202 12.8540 12.8540 13.1486 13.1486 13.4609 13.4609 14.3314 14.3314 14.7571 14.7571 14.8315 14.8315 15.4507 15.4507 15.4999 15.4999 15.6377 15.6377 16.0525 16.0525 16.0964 16.0964 16.1209 16.1209 16.5092 16.5092 17.0328 17.0328 17.0643 17.0643 17.1564 17.1564 17.1795 17.1795 17.1955 17.1955 18.4404 18.4404 18.4665 18.4665 18.9095 18.9095 19.0555 19.0555 19.0663 19.0663 19.3696 19.3696 19.4487 19.4487 19.4832 19.4832 19.5251 19.5251 19.5596 19.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4000 ( 4534 PWs) bands (ev): -46.5113 -46.5113 -46.5010 -46.5010 -46.4647 -46.4647 -46.4223 -46.4223 -46.3868 -46.3868 -46.3860 -46.3860 -21.0188 -21.0188 -21.0120 -21.0120 -20.9200 -20.9200 -20.8676 -20.8676 -20.8262 -20.8262 -20.7841 -20.7841 -20.2449 -20.2449 -20.2124 -20.2124 -20.1514 -20.1514 -20.1130 -20.1130 -20.1016 -20.1016 -20.0416 -20.0416 -20.0142 -20.0142 -19.9828 -19.9828 -19.9681 -19.9681 -19.9346 -19.9346 -19.7665 -19.7665 -19.7492 -19.7492 -0.7087 -0.7087 -0.7050 -0.7050 -0.6971 -0.6971 -0.6947 -0.6947 1.7727 1.7727 1.7848 1.7848 1.7972 1.7972 1.8082 1.8082 1.8216 1.8216 1.8354 1.8354 7.4445 7.4445 7.9189 7.9189 12.5278 12.5278 12.6455 12.6455 13.6919 13.6919 14.1458 14.1458 14.8830 14.8830 15.1310 15.1310 15.6846 15.6846 15.6988 15.6988 15.9421 15.9421 16.1661 16.1661 16.1970 16.1970 16.5673 16.5673 16.6726 16.6726 16.7157 16.7157 17.0241 17.0241 17.0522 17.0522 17.3353 17.3353 17.3881 17.3881 18.0522 18.0522 18.2558 18.2558 18.5431 18.5431 18.5739 18.5739 18.9979 18.9979 19.1120 19.1120 19.2170 19.2170 19.2689 19.2689 19.3134 19.3134 19.4468 19.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7885 0.7885 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.4000 ( 4550 PWs) bands (ev): -46.5047 -46.5047 -46.4753 -46.4753 -46.4613 -46.4613 -46.4263 -46.4263 -46.4186 -46.4186 -46.3866 -46.3866 -21.0156 -21.0156 -20.9259 -20.9259 -20.9095 -20.9095 -20.8633 -20.8633 -20.8334 -20.8334 -20.8082 -20.8082 -20.2355 -20.2355 -20.1444 -20.1444 -20.1230 -20.1230 -20.1068 -20.1068 -20.0952 -20.0952 -20.0513 -20.0513 -20.0223 -20.0223 -19.9908 -19.9908 -19.9721 -19.9721 -19.9471 -19.9471 -19.9194 -19.9194 -19.7573 -19.7573 -0.7115 -0.7115 -0.7066 -0.7066 -0.6992 -0.6992 -0.6972 -0.6972 1.7670 1.7670 1.7849 1.7849 1.7970 1.7970 1.8022 1.8022 1.8209 1.8209 1.8267 1.8267 7.7730 7.7730 7.9702 7.9702 12.2749 12.2749 12.3736 12.3736 13.8266 13.8266 14.1904 14.1904 14.8074 14.8074 15.1541 15.1541 15.7862 15.7862 15.8396 15.8396 15.9300 15.9300 16.2259 16.2259 16.2609 16.2609 16.4136 16.4136 17.0422 17.0422 17.0724 17.0724 17.1212 17.1212 17.2882 17.2882 17.4240 17.4240 17.5618 17.5618 17.8508 17.8508 17.9291 17.9291 18.2002 18.2002 18.3403 18.3403 18.7133 18.7133 18.8844 18.8844 18.9806 18.9806 19.1226 19.1226 19.1404 19.1404 19.3248 19.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 4593 PWs) bands (ev): -46.4737 -46.4737 -46.4655 -46.4655 -46.4654 -46.4654 -46.4244 -46.4244 -46.4244 -46.4244 -46.4202 -46.4202 -20.9211 -20.9211 -20.9160 -20.9160 -20.9112 -20.9112 -20.8589 -20.8589 -20.8464 -20.8464 -20.8292 -20.8292 -20.1739 -20.1739 -20.1250 -20.1250 -20.1038 -20.1038 -20.1014 -20.1014 -20.0933 -20.0933 -20.0376 -20.0376 -20.0296 -20.0296 -19.9927 -19.9927 -19.9895 -19.9895 -19.9665 -19.9665 -19.9248 -19.9248 -19.9122 -19.9122 -0.7084 -0.7084 -0.7079 -0.7079 -0.7038 -0.7038 -0.7035 -0.7035 1.7798 1.7798 1.7809 1.7809 1.7949 1.7949 1.7995 1.7995 1.8078 1.8078 1.8129 1.8129 7.9918 7.9918 8.0710 8.0710 12.6452 12.6452 12.7975 12.7975 13.3577 13.3577 13.8850 13.8850 14.3016 14.3016 14.6247 14.6247 16.0343 16.0343 16.1164 16.1164 16.1777 16.1777 16.4575 16.4575 16.4855 16.4855 16.5183 16.5183 17.0500 17.0500 17.0543 17.0543 17.2754 17.2754 17.3682 17.3682 17.3956 17.3956 17.4266 17.4266 17.7716 17.7716 17.7755 17.7755 17.9750 17.9750 18.0039 18.0039 18.9656 18.9656 18.9683 18.9683 18.9863 18.9863 19.0154 19.0154 19.1253 19.1253 19.2199 19.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.2497 0.2497 0.0425 0.0425 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 4570 PWs) bands (ev): -46.5216 -46.5216 -46.5053 -46.5053 -46.4641 -46.4641 -46.4221 -46.4221 -46.3863 -46.3863 -46.3726 -46.3726 -21.0639 -21.0639 -21.0151 -21.0151 -20.9217 -20.9217 -20.8714 -20.8714 -20.8227 -20.8227 -20.7762 -20.7762 -20.2574 -20.2574 -20.2236 -20.2236 -20.1604 -20.1604 -20.1145 -20.1145 -20.1071 -20.1071 -20.0371 -20.0371 -20.0055 -20.0055 -19.9861 -19.9861 -19.9644 -19.9644 -19.9343 -19.9343 -19.7581 -19.7581 -19.6818 -19.6818 -0.7090 -0.7090 -0.7050 -0.7050 -0.6939 -0.6939 -0.6919 -0.6919 1.7714 1.7714 1.7901 1.7901 1.7964 1.7964 1.8078 1.8078 1.8253 1.8253 1.8425 1.8425 7.2949 7.2949 7.8561 7.8561 12.5082 12.5082 12.7285 12.7285 13.9809 13.9809 14.2102 14.2102 14.7833 14.7833 15.1510 15.1510 15.5141 15.5141 15.7666 15.7666 15.9205 15.9205 16.0041 16.0041 16.1286 16.1286 16.4421 16.4421 16.5636 16.5636 16.8057 16.8057 16.9351 16.9351 17.0902 17.0902 17.1790 17.1790 17.3289 17.3289 18.2101 18.2101 18.5247 18.5247 18.6503 18.6503 18.7460 18.7460 18.7962 18.7962 19.0979 19.0979 19.2974 19.2974 19.3776 19.3776 19.4137 19.4137 19.5322 19.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8565 0.8565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.3532 ev ! total energy = -1143.09270579 Ry Harris-Foulkes estimate = -1143.09270579 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.73270977 Ry hartree contribution = 219.11032192 Ry xc contribution = -187.35689423 Ry ewald contribution = -868.11254345 Ry smearing contrib. (-TS) = -0.00088026 Ry convergence has been achieved in 9 iterations Writing output data file V3Pb.save init_run : 1.87s CPU 2.07s WALL ( 1 calls) electrons : 56.84s CPU 62.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.91s CPU 48.47s WALL ( 10 calls) sum_band : 7.06s CPU 8.09s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.12s WALL ( 10 calls) newd : 1.72s CPU 2.95s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 231 calls) cegterg : 46.40s CPU 46.91s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.06s WALL ( 110 calls) addusdens : 1.20s CPU 2.19s WALL ( 10 calls) Called by *egterg: h_psi : 22.29s CPU 22.52s WALL ( 624 calls) s_psi : 3.34s CPU 3.31s WALL ( 624 calls) g_psi : 0.04s CPU 0.04s WALL ( 503 calls) cdiaghg : 17.70s CPU 17.86s WALL ( 602 calls) cegterg:over : 1.60s CPU 1.57s WALL ( 503 calls) cegterg:upda : 1.30s CPU 1.40s WALL ( 503 calls) cegterg:last : 0.42s CPU 0.44s WALL ( 110 calls) cdiaghg:chol : 1.00s CPU 1.11s WALL ( 602 calls) cdiaghg:inve : 0.85s CPU 0.84s WALL ( 602 calls) cdiaghg:para : 1.53s CPU 1.55s WALL ( 1204 calls) Called by h_psi: h_psi:vloc : 17.42s CPU 17.63s WALL ( 624 calls) h_psi:vnl : 4.81s CPU 4.83s WALL ( 624 calls) add_vuspsi : 2.68s CPU 2.70s WALL ( 624 calls) General routines calbec : 2.92s CPU 2.90s WALL ( 734 calls) fft : 0.28s CPU 0.29s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 18.58s CPU 18.84s WALL ( 184596 calls) interpolate : 0.09s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 6.56s CPU 6.56s WALL ( 184980 calls) PWSCF : 1m 1.68s CPU 1m 8.91s WALL This run was terminated on: 21: 6: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=