Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:46 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 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 112 33 9 5426 871 135 Max 114 34 10 5431 886 140 Sum 4061 1201 349 195413 31559 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.9044 a.u. unit-cell volume = 706.0124 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 8.904389 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Si 4.00 28.08550 Si( 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: 195413 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 31559 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 226, 104) NL pseudopotentials 0.47 Mb ( 113, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5427) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 226, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.86 Mb ( 272, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 85.99344, renormalised to 86.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.5 total cpu time spent up to now is 10.8 secs total energy = -896.19789753 Ry Harris-Foulkes estimate = -896.43573833 Ry estimated scf accuracy < 0.35633546 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 4.1 total cpu time spent up to now is 15.7 secs total energy = -896.21680755 Ry Harris-Foulkes estimate = -896.43355735 Ry estimated scf accuracy < 0.43739586 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 3.1 total cpu time spent up to now is 19.3 secs total energy = -896.32623862 Ry Harris-Foulkes estimate = -896.33943003 Ry estimated scf accuracy < 0.03346691 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 3.0 total cpu time spent up to now is 22.8 secs total energy = -896.33201014 Ry Harris-Foulkes estimate = -896.33217342 Ry estimated scf accuracy < 0.00069199 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 7.4 total cpu time spent up to now is 30.0 secs total energy = -896.33258660 Ry Harris-Foulkes estimate = -896.33264604 Ry estimated scf accuracy < 0.00015626 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -896.33261312 Ry Harris-Foulkes estimate = -896.33261276 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-10, avg # of iterations = 5.2 total cpu time spent up to now is 39.5 secs total energy = -896.33261436 Ry Harris-Foulkes estimate = -896.33261432 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.4 total cpu time spent up to now is 43.1 secs total energy = -896.33261442 Ry Harris-Foulkes estimate = -896.33261441 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 3.4 total cpu time spent up to now is 46.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -48.0440 -48.0440 -47.9692 -47.9692 -47.9692 -47.9692 -47.7594 -47.7594 -47.7594 -47.7594 -47.7594 -47.7594 -22.6923 -22.6923 -22.6923 -22.6923 -22.6122 -22.6122 -22.3130 -22.3130 -22.3130 -22.3130 -22.0820 -22.0820 -21.7312 -21.7312 -21.7117 -21.7117 -21.7117 -21.7117 -21.6903 -21.6903 -21.4545 -21.4545 -21.4545 -21.4545 -21.3743 -21.3743 -21.3743 -21.3743 -21.3112 -21.3112 -20.9708 -20.9708 -20.9627 -20.9627 -20.9627 -20.9627 5.8104 5.8104 8.0799 8.0799 12.1392 12.1392 12.1392 12.1392 12.1453 12.1453 12.6572 12.6572 12.6660 12.6660 12.6660 12.6660 13.1527 13.1527 13.1527 13.1527 13.8575 13.8575 13.8575 13.8575 13.8638 13.8638 13.9552 13.9552 14.8300 14.8300 15.1444 15.1444 15.1520 15.1520 15.1520 15.1520 15.7401 15.7401 15.7401 15.7401 17.7190 17.7190 17.7405 17.7405 17.7405 17.7405 18.3794 18.3794 18.3794 18.3794 18.5633 18.5633 18.5633 18.5635 18.5869 18.5872 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 0.3321 0.3321 0.3321 0.3321 0.0000 0.0000 0.0000 0.0000 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 ( 3940 PWs) bands (ev): -48.0329 -48.0329 -47.9746 -47.9746 -47.9536 -47.9536 -47.7817 -47.7817 -47.7594 -47.7594 -47.7594 -47.7594 -22.6891 -22.6891 -22.6609 -22.6609 -22.5629 -22.5629 -22.3129 -22.3129 -22.2983 -22.2983 -22.0998 -22.0998 -21.7266 -21.7266 -21.7101 -21.7101 -21.7098 -21.7098 -21.6567 -21.6567 -21.4862 -21.4862 -21.4432 -21.4432 -21.3712 -21.3712 -21.3675 -21.3675 -21.3203 -21.3203 -21.0814 -21.0814 -20.9684 -20.9684 -20.9636 -20.9636 6.0610 6.0610 7.9501 7.9501 11.8476 11.8476 12.0855 12.0855 12.1745 12.1745 12.1784 12.1784 12.7496 12.7496 12.7538 12.7538 13.2032 13.2032 13.6793 13.6793 13.9180 13.9180 13.9202 13.9202 14.0398 14.0398 14.1574 14.1574 14.8813 14.8813 15.1488 15.1488 15.1825 15.1825 15.1853 15.1853 15.7655 15.7655 15.8262 15.8262 17.2716 17.2716 17.6134 17.6134 17.6221 17.6221 18.1255 18.1255 18.2080 18.2080 18.3319 18.3319 18.3916 18.3916 18.4115 18.4116 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 0.0713 0.0713 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 ( 3972 PWs) bands (ev): -48.0104 -48.0104 -47.9894 -47.9894 -47.9057 -47.9057 -47.8388 -47.8388 -47.7594 -47.7594 -47.7594 -47.7594 -22.6796 -22.6796 -22.6658 -22.6658 -22.3998 -22.3998 -22.3248 -22.3248 -22.2472 -22.2472 -22.1557 -22.1557 -21.7145 -21.7145 -21.7096 -21.7096 -21.6548 -21.6548 -21.5710 -21.5710 -21.5575 -21.5575 -21.4128 -21.4128 -21.3999 -21.3999 -21.3518 -21.3518 -21.3382 -21.3382 -21.3349 -21.3349 -20.9681 -20.9681 -20.9659 -20.9659 6.7204 6.7204 7.4813 7.4813 11.3172 11.3172 11.4326 11.4326 12.1851 12.1851 12.1868 12.1868 12.9876 12.9876 12.9891 12.9891 13.9435 13.9435 14.1071 14.1071 14.1072 14.1072 14.1872 14.1872 14.3353 14.3353 14.8146 14.8146 15.0028 15.0028 15.0186 15.0186 15.0193 15.0193 15.1119 15.1119 15.3769 15.3769 15.5984 15.5984 16.7306 16.7306 17.4615 17.4615 17.5622 17.5622 17.5652 17.5652 17.9285 17.9285 17.9829 17.9829 18.0703 18.0703 18.0792 18.0792 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 k = 0.0000 0.2000 0.2000 ( 3956 PWs) bands (ev): -48.0217 -48.0217 -47.9680 -47.9680 -47.9499 -47.9499 -47.7840 -47.7840 -47.7796 -47.7796 -47.7594 -47.7594 -22.6763 -22.6763 -22.6008 -22.6008 -22.5504 -22.5504 -22.3068 -22.3068 -22.2911 -22.2911 -22.1164 -22.1164 -21.7241 -21.7241 -21.7155 -21.7155 -21.6889 -21.6889 -21.6364 -21.6364 -21.4900 -21.4900 -21.4559 -21.4559 -21.3716 -21.3716 -21.3643 -21.3643 -21.3245 -21.3245 -21.0864 -21.0864 -21.0775 -21.0775 -20.9661 -20.9661 6.2993 6.2993 7.8918 7.8918 11.4590 11.4590 11.8358 11.8358 12.2714 12.2714 12.2861 12.2861 12.7951 12.7951 12.8629 12.8629 13.2326 13.2326 13.7023 13.7023 13.9605 13.9605 14.1885 14.1885 14.2163 14.2163 14.3064 14.3064 14.8410 14.8410 15.1782 15.1782 15.2831 15.2831 15.2872 15.2872 15.7397 15.7397 15.8244 15.8244 16.9990 16.9990 17.4082 17.4082 17.5423 17.5423 17.8538 17.8538 18.0829 18.0829 18.1449 18.1449 18.1614 18.1614 18.3211 18.3211 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 0.3392 0.3392 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 ( 3973 PWs) bands (ev): -48.0021 -48.0021 -47.9748 -47.9748 -47.9067 -47.9067 -47.8395 -47.8395 -47.7816 -47.7816 -47.7594 -47.7594 -22.6744 -22.6744 -22.5824 -22.5824 -22.3973 -22.3973 -22.3161 -22.3161 -22.2504 -22.2504 -22.1684 -22.1684 -21.7264 -21.7264 -21.6887 -21.6887 -21.6384 -21.6384 -21.5684 -21.5684 -21.5448 -21.5448 -21.4374 -21.4374 -21.3979 -21.3979 -21.3694 -21.3694 -21.3337 -21.3337 -21.3228 -21.3228 -21.0824 -21.0824 -20.9669 -20.9669 6.9143 6.9143 7.5719 7.5719 11.0451 11.0451 11.2227 11.2227 12.2711 12.2711 12.3691 12.3691 12.9821 12.9821 13.1750 13.1750 13.6610 13.6610 14.0935 14.0935 14.1123 14.1123 14.3132 14.3132 14.4986 14.4986 14.5800 14.5800 14.9278 14.9278 15.1824 15.1824 15.2881 15.2881 15.4184 15.4184 15.5353 15.5353 15.6402 15.6402 16.6125 16.6125 17.1778 17.1778 17.2996 17.2996 17.3844 17.3844 17.4674 17.4674 17.6632 17.6632 18.0108 18.0108 18.1813 18.1813 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 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 ( 3984 PWs) bands (ev): -47.9956 -47.9956 -47.9315 -47.9315 -47.9000 -47.9000 -47.8483 -47.8483 -47.8309 -47.8309 -47.7594 -47.7594 -22.6757 -22.6757 -22.4091 -22.4091 -22.3801 -22.3801 -22.3022 -22.3022 -22.2563 -22.2563 -22.2094 -22.2094 -21.7292 -21.7292 -21.6240 -21.6240 -21.5989 -21.5989 -21.5525 -21.5525 -21.5282 -21.5282 -21.4744 -21.4744 -21.4046 -21.4046 -21.4002 -21.4002 -21.3617 -21.3617 -21.3162 -21.3162 -21.2985 -21.2985 -20.9677 -20.9677 7.3649 7.3649 7.6552 7.6552 10.5579 10.5579 10.7666 10.7666 12.7033 12.7033 12.7795 12.7795 12.9919 12.9919 13.3915 13.3915 13.4731 13.4731 13.8169 13.8169 13.9644 13.9644 14.2259 14.2259 14.3367 14.3367 14.9103 14.9103 15.3578 15.3578 15.4918 15.4918 15.6201 15.6201 15.7848 15.7848 15.7945 15.7945 15.9365 15.9365 16.2379 16.2379 16.6271 16.6271 16.8674 16.8674 16.9793 16.9793 17.1024 17.1024 17.1895 17.1895 17.6919 17.6919 17.7853 17.7853 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 0.9997 0.9997 0.0182 0.0182 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3977 PWs) bands (ev): -48.0088 -48.0088 -47.9546 -47.9546 -47.9546 -47.9546 -47.7837 -47.7837 -47.7837 -47.7837 -47.7784 -47.7784 -22.6020 -22.6020 -22.5944 -22.5944 -22.5450 -22.5450 -22.3008 -22.3008 -22.2850 -22.2850 -22.1319 -22.1319 -21.7278 -21.7278 -21.7071 -21.7071 -21.6738 -21.6738 -21.6205 -21.6205 -21.4882 -21.4882 -21.4661 -21.4661 -21.3855 -21.3855 -21.3519 -21.3519 -21.3306 -21.3306 -21.0976 -21.0976 -21.0822 -21.0822 -21.0668 -21.0668 6.5249 6.5249 7.8728 7.8728 11.6148 11.6148 11.6248 11.6248 11.6783 11.6783 12.6291 12.6291 12.6365 12.6365 13.0283 13.0283 13.5509 13.5509 13.5529 13.5529 13.9649 13.9649 14.4085 14.4085 14.4111 14.4111 14.4209 14.4209 14.9441 14.9441 15.1965 15.1965 15.2006 15.2006 15.4089 15.4089 15.7155 15.7155 15.7160 15.7160 16.9012 16.9012 16.9119 16.9119 17.6871 17.6871 17.7067 17.7067 17.8202 17.8202 18.0907 18.0907 18.1065 18.1065 18.1409 18.1409 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 0.7521 0.7521 0.7456 0.7456 0.0000 0.0000 0.0000 0.0000 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 ( 3953 PWs) bands (ev): -47.9860 -47.9860 -47.9673 -47.9673 -47.9079 -47.9079 -47.8401 -47.8401 -47.7826 -47.7826 -47.7811 -47.7811 -22.5918 -22.5918 -22.5761 -22.5761 -22.3955 -22.3955 -22.3092 -22.3092 -22.2523 -22.2523 -22.1799 -22.1799 -21.7284 -21.7284 -21.6771 -21.6771 -21.6238 -21.6238 -21.5643 -21.5643 -21.5349 -21.5349 -21.4447 -21.4447 -21.4093 -21.4093 -21.3681 -21.3681 -21.3364 -21.3364 -21.3242 -21.3242 -21.0947 -21.0947 -21.0696 -21.0696 7.0947 7.0947 7.6575 7.6575 11.0806 11.0806 11.1824 11.1824 11.9927 11.9927 12.3947 12.3947 12.9747 12.9747 13.2612 13.2612 13.8422 13.8422 13.8652 13.8652 14.1067 14.1067 14.5337 14.5337 14.5574 14.5574 14.7122 14.7122 15.0116 15.0116 15.0141 15.0141 15.4520 15.4520 15.5079 15.5079 15.5632 15.5632 15.6727 15.6727 16.4622 16.4622 16.7166 16.7166 17.0529 17.0529 17.1148 17.1148 17.7438 17.7438 17.8501 17.8501 17.9702 17.9702 18.0304 18.0304 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 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 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 ( 3964 PWs) bands (ev): -47.9739 -47.9739 -47.9275 -47.9275 -47.9024 -47.9024 -47.8472 -47.8472 -47.8333 -47.8333 -47.7822 -47.7822 -22.5857 -22.5857 -22.4059 -22.4059 -22.3819 -22.3819 -22.2996 -22.2996 -22.2580 -22.2580 -22.2171 -22.2171 -21.7225 -21.7225 -21.6225 -21.6225 -21.5864 -21.5864 -21.5468 -21.5468 -21.5259 -21.5259 -21.4630 -21.4630 -21.4234 -21.4234 -21.3820 -21.3820 -21.3684 -21.3684 -21.3294 -21.3294 -21.3034 -21.3034 -21.0813 -21.0813 7.5027 7.5027 7.7452 7.7452 10.8013 10.8013 10.9570 10.9570 12.1588 12.1588 12.5568 12.5568 12.8860 12.8860 13.3098 13.3098 13.8271 13.8271 13.8837 13.8837 14.0934 14.0934 14.3037 14.3037 14.6064 14.6064 14.9319 14.9319 15.3760 15.3760 15.3904 15.3904 15.5315 15.5315 15.6952 15.6952 15.7363 15.7363 15.8847 15.8847 16.1181 16.1181 16.2719 16.2719 16.6039 16.6039 16.7817 16.7817 17.4180 17.4180 17.5310 17.5310 17.6813 17.6813 17.8679 17.8679 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 0.9308 0.9308 0.3966 0.3966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3975 PWs) bands (ev): -47.9245 -47.9245 -47.9098 -47.9098 -47.9098 -47.9098 -47.8438 -47.8438 -47.8438 -47.8438 -47.8363 -47.8363 -22.3999 -22.3999 -22.3997 -22.3997 -22.3810 -22.3810 -22.2928 -22.2928 -22.2713 -22.2713 -22.2462 -22.2462 -21.6827 -21.6827 -21.6016 -21.6016 -21.5566 -21.5566 -21.5365 -21.5365 -21.5207 -21.5207 -21.4458 -21.4458 -21.4343 -21.4343 -21.4026 -21.4026 -21.3696 -21.3696 -21.3640 -21.3640 -21.3190 -21.3190 -21.3017 -21.3017 7.7829 7.7829 7.8818 7.8818 11.2147 11.2147 11.5223 11.5223 11.5318 11.5318 12.3671 12.3671 12.3672 12.3672 12.8539 12.8539 14.1324 14.1324 14.2411 14.2411 14.2446 14.2446 14.7108 14.7108 14.7208 14.7208 14.8854 14.8854 15.4223 15.4223 15.4284 15.4284 15.6490 15.6490 15.7175 15.7175 15.7299 15.7299 15.7441 15.7441 15.9110 15.9110 15.9243 15.9243 16.2566 16.2566 16.2595 16.2595 17.6912 17.6912 17.7003 17.7003 17.8069 17.8069 17.8278 17.8278 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 0.9975 0.9975 0.7235 0.7235 0.5121 0.5121 0.2700 0.2700 0.0000 0.0000 0.0000 0.0000 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 ( 3973 PWs) bands (ev): -48.0021 -48.0021 -47.9748 -47.9748 -47.9067 -47.9067 -47.8395 -47.8395 -47.7816 -47.7816 -47.7594 -47.7594 -22.6744 -22.6744 -22.5824 -22.5824 -22.3973 -22.3973 -22.3161 -22.3161 -22.2504 -22.2504 -22.1684 -22.1684 -21.7264 -21.7264 -21.6887 -21.6887 -21.6384 -21.6384 -21.5684 -21.5684 -21.5448 -21.5448 -21.4374 -21.4374 -21.3979 -21.3979 -21.3694 -21.3694 -21.3337 -21.3337 -21.3228 -21.3228 -21.0824 -21.0824 -20.9669 -20.9669 6.9143 6.9143 7.5719 7.5719 11.0451 11.0451 11.2227 11.2227 12.2711 12.2711 12.3691 12.3691 12.9821 12.9821 13.1750 13.1750 13.6610 13.6610 14.0935 14.0935 14.1123 14.1123 14.3132 14.3132 14.4986 14.4986 14.5800 14.5800 14.9278 14.9278 15.1824 15.1824 15.2881 15.2881 15.4184 15.4184 15.5353 15.5353 15.6402 15.6402 16.6125 16.6125 17.1778 17.1778 17.2996 17.2996 17.3844 17.3844 17.4674 17.4674 17.6632 17.6632 18.0108 18.0108 18.1813 18.1813 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 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 15.7306 ev ! total energy = -896.33261442 Ry Harris-Foulkes estimate = -896.33261442 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -328.53523181 Ry hartree contribution = 205.46287876 Ry xc contribution = -134.82932254 Ry ewald contribution = -638.42996873 Ry smearing contrib. (-TS) = -0.00097011 Ry convergence has been achieved in 9 iterations Writing output data file V3Si.save init_run : 1.72s CPU 1.90s WALL ( 1 calls) electrons : 40.50s CPU 42.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 33.58s CPU 34.01s WALL ( 10 calls) sum_band : 5.15s CPU 6.05s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 1.66s CPU 2.65s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 231 calls) cegterg : 32.54s CPU 32.94s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 110 calls) addusdens : 0.98s CPU 1.85s WALL ( 10 calls) Called by *egterg: h_psi : 16.01s CPU 16.33s WALL ( 563 calls) s_psi : 2.72s CPU 2.72s WALL ( 563 calls) g_psi : 0.02s CPU 0.03s WALL ( 442 calls) cdiaghg : 11.59s CPU 11.71s WALL ( 541 calls) cegterg:over : 1.20s CPU 1.17s WALL ( 442 calls) cegterg:upda : 0.90s CPU 0.92s WALL ( 442 calls) cegterg:last : 0.31s CPU 0.30s WALL ( 113 calls) cdiaghg:chol : 0.70s CPU 0.71s WALL ( 541 calls) cdiaghg:inve : 0.60s CPU 0.55s WALL ( 541 calls) cdiaghg:para : 0.96s CPU 0.96s WALL ( 1082 calls) Called by h_psi: h_psi:vloc : 12.13s CPU 12.33s WALL ( 563 calls) h_psi:vnl : 3.84s CPU 3.94s WALL ( 563 calls) add_vuspsi : 2.17s CPU 2.20s WALL ( 563 calls) General routines calbec : 2.25s CPU 2.33s WALL ( 673 calls) fft : 0.25s CPU 0.25s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 12.50s CPU 12.61s WALL ( 160004 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 4.72s CPU 4.79s WALL ( 160388 calls) PWSCF : 44.91s CPU 48.02s WALL This run was terminated on: 21:15:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=