Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:35 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 115 34 9 5571 888 135 Max 116 35 10 5576 917 140 Sum 4149 1225 349 200597 32423 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.9762 a.u. unit-cell volume = 723.2315 (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 = 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)= 8.976198 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 As 5.00 74.92160 As( 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: 200597 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 232, 106) NL pseudopotentials 0.41 Mb ( 116, 232) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5576) G-vector shells 0.01 Mb ( 943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 232, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.75 Mb ( 232, 2, 106) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 87.99409, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 37.6 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 = 3.18E-04, avg # of iterations = 4.8 total cpu time spent up to now is 9.1 secs total energy = -914.31274738 Ry Harris-Foulkes estimate = -914.50333789 Ry estimated scf accuracy < 0.31053029 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 3.3 total cpu time spent up to now is 12.9 secs total energy = -914.38351184 Ry Harris-Foulkes estimate = -914.40955102 Ry estimated scf accuracy < 0.04352108 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 5.3 total cpu time spent up to now is 18.0 secs total energy = -914.39414525 Ry Harris-Foulkes estimate = -914.40061501 Ry estimated scf accuracy < 0.01425303 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.3 total cpu time spent up to now is 21.4 secs total energy = -914.39748306 Ry Harris-Foulkes estimate = -914.39747347 Ry estimated scf accuracy < 0.00054601 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 7.7 total cpu time spent up to now is 27.5 secs total energy = -914.39768378 Ry Harris-Foulkes estimate = -914.39769487 Ry estimated scf accuracy < 0.00003230 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.67E-08, avg # of iterations = 5.4 total cpu time spent up to now is 31.7 secs total energy = -914.39769336 Ry Harris-Foulkes estimate = -914.39769324 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 5.3 total cpu time spent up to now is 36.5 secs total energy = -914.39769394 Ry Harris-Foulkes estimate = -914.39769380 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 4.2 total cpu time spent up to now is 40.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3959 PWs) bands (ev): -47.5802 -47.5802 -47.5114 -47.5114 -47.5114 -47.5114 -47.3171 -47.3171 -47.3171 -47.3171 -47.3171 -47.3171 -22.2029 -22.2029 -22.2029 -22.2029 -22.1352 -22.1352 -21.8757 -21.8757 -21.8757 -21.8757 -21.6598 -21.6598 -21.2880 -21.2880 -21.2740 -21.2740 -21.2740 -21.2740 -21.2509 -21.2509 -21.0295 -21.0295 -21.0295 -21.0295 -20.9527 -20.9527 -20.9527 -20.9527 -20.8933 -20.8933 -20.5445 -20.5445 -20.5377 -20.5377 -20.5377 -20.5377 3.4187 3.4187 4.7155 4.7155 11.3510 11.3510 11.4874 11.4874 11.4874 11.4874 11.9649 11.9649 12.1230 12.1230 12.1230 12.1230 13.5819 13.5819 13.5819 13.5819 14.1794 14.1794 14.1821 14.1821 14.1821 14.1821 14.2186 14.2186 15.1841 15.1841 15.5248 15.5248 15.5321 15.5321 15.5321 15.5321 16.1238 16.1238 16.1238 16.1238 17.3011 17.3011 18.0646 18.0646 18.0867 18.0867 18.0867 18.0867 18.7117 18.7117 18.7117 18.7117 18.9338 18.9338 18.9338 18.9339 18.9369 18.9373 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 0.0000 0.2000 ( 4048 PWs) bands (ev): -47.5700 -47.5700 -47.5164 -47.5164 -47.4970 -47.4970 -47.3378 -47.3378 -47.3172 -47.3172 -47.3172 -47.3172 -22.2003 -22.2003 -22.1758 -22.1758 -22.0899 -22.0899 -21.8755 -21.8755 -21.8617 -21.8617 -21.6764 -21.6764 -21.2827 -21.2827 -21.2724 -21.2724 -21.2692 -21.2692 -21.2195 -21.2195 -21.0591 -21.0591 -21.0188 -21.0188 -20.9499 -20.9499 -20.9464 -20.9464 -20.9020 -20.9020 -20.6495 -20.6495 -20.5425 -20.5425 -20.5384 -20.5384 3.5893 3.5893 4.6535 4.6535 11.1902 11.1902 11.4790 11.4790 11.4893 11.4893 11.5516 11.5516 12.0808 12.0808 12.1709 12.1709 13.5509 13.5509 14.0292 14.0292 14.2514 14.2514 14.2533 14.2533 14.4142 14.4142 14.4864 14.4864 15.2379 15.2379 15.5056 15.5056 15.5137 15.5137 15.5278 15.5278 16.1225 16.1225 16.1402 16.1402 17.5329 17.5329 17.9192 17.9192 17.9703 17.9703 17.9785 17.9785 18.4707 18.4707 18.5472 18.5472 18.6366 18.6366 18.7359 18.7360 18.7509 18.7510 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 0.0000 0.4000 ( 4072 PWs) bands (ev): -47.5493 -47.5493 -47.5301 -47.5301 -47.4526 -47.4526 -47.3906 -47.3906 -47.3171 -47.3171 -47.3171 -47.3171 -22.1926 -22.1926 -22.1808 -22.1808 -21.9484 -21.9484 -21.8858 -21.8858 -21.8122 -21.8122 -21.7278 -21.7278 -21.2749 -21.2749 -21.2714 -21.2714 -21.2102 -21.2102 -21.1312 -21.1312 -21.1247 -21.1247 -20.9896 -20.9896 -20.9727 -20.9727 -20.9317 -20.9317 -20.9170 -20.9170 -20.8985 -20.8985 -20.5422 -20.5422 -20.5404 -20.5404 4.0046 4.0046 4.4216 4.4216 10.7678 10.7678 10.8328 10.8328 11.5566 11.5566 11.5872 11.5872 12.2723 12.2723 12.3109 12.3109 14.1222 14.1222 14.3910 14.3910 14.3916 14.3916 14.5398 14.5398 14.7165 14.7165 15.1137 15.1137 15.3394 15.3394 15.3450 15.3450 15.3671 15.3671 15.4841 15.4841 15.5336 15.5336 15.9101 15.9101 17.0674 17.0674 17.8042 17.8042 17.9175 17.9175 17.9210 17.9210 18.2752 18.2752 18.3058 18.3058 18.3386 18.3386 18.3474 18.3474 18.3514 18.3514 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 0.2000 0.2000 ( 4048 PWs) bands (ev): -47.5596 -47.5596 -47.5103 -47.5103 -47.4936 -47.4936 -47.3399 -47.3399 -47.3358 -47.3358 -47.3171 -47.3171 -22.1894 -22.1894 -22.1210 -22.1210 -22.0793 -22.0793 -21.8699 -21.8699 -21.8548 -21.8548 -21.6919 -21.6919 -21.2833 -21.2833 -21.2702 -21.2702 -21.2496 -21.2496 -21.2007 -21.2007 -21.0627 -21.0627 -21.0305 -21.0305 -20.9501 -20.9501 -20.9435 -20.9435 -20.9060 -20.9060 -20.6541 -20.6541 -20.6459 -20.6459 -20.5406 -20.5406 3.7454 3.7454 4.6208 4.6208 10.8744 10.8744 11.1312 11.1312 11.6001 11.6001 11.7104 11.7104 12.1169 12.1169 12.2237 12.2237 13.6299 13.6299 14.0166 14.0166 14.3192 14.3192 14.5596 14.5596 14.5841 14.5841 14.6669 14.6669 15.1552 15.1552 15.4952 15.4952 15.5898 15.5898 15.6653 15.6653 16.0391 16.0391 16.1472 16.1472 17.3031 17.3031 17.7741 17.7741 17.8307 17.8307 18.1978 18.1978 18.2143 18.2143 18.2990 18.2990 18.5086 18.5086 18.5473 18.5473 18.6824 18.6825 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 0.2000 0.4000 ( 4068 PWs) bands (ev): -47.5417 -47.5417 -47.5164 -47.5164 -47.4535 -47.4535 -47.3913 -47.3913 -47.3377 -47.3377 -47.3171 -47.3171 -22.1883 -22.1883 -22.1057 -22.1057 -21.9456 -21.9456 -21.8777 -21.8777 -21.8156 -21.8156 -21.7397 -21.7397 -21.2852 -21.2852 -21.2471 -21.2471 -21.1945 -21.1945 -21.1302 -21.1302 -21.1127 -21.1127 -21.0129 -21.0129 -20.9711 -20.9711 -20.9441 -20.9441 -20.9111 -20.9111 -20.8923 -20.8923 -20.6505 -20.6505 -20.5411 -20.5411 4.1155 4.1155 4.4599 4.4599 10.4763 10.4763 10.5909 10.5909 11.7276 11.7276 11.7920 11.7920 12.2581 12.2581 12.4890 12.4890 13.9604 13.9604 14.2993 14.2993 14.4522 14.4522 14.6664 14.6664 14.8602 14.8602 14.8996 14.8996 15.2887 15.2887 15.3781 15.3781 15.6430 15.6430 15.7968 15.7968 15.8239 15.8239 15.9355 15.9355 16.9356 16.9356 17.5473 17.5473 17.6124 17.6124 17.6790 17.6790 17.8153 17.8153 17.8966 17.8966 18.3698 18.3698 18.4058 18.4058 18.5266 18.5266 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 0.4000 0.4000 ( 4060 PWs) bands (ev): -47.5357 -47.5357 -47.4762 -47.4762 -47.4473 -47.4473 -47.3993 -47.3993 -47.3833 -47.3833 -47.3171 -47.3171 -22.1896 -22.1896 -21.9550 -21.9550 -21.9287 -21.9287 -21.8637 -21.8637 -21.8214 -21.8214 -21.7773 -21.7773 -21.2868 -21.2868 -21.1763 -21.1763 -21.1516 -21.1516 -21.1203 -21.1203 -21.0962 -21.0962 -21.0475 -21.0475 -20.9808 -20.9808 -20.9655 -20.9655 -20.9222 -20.9222 -20.8940 -20.8940 -20.8683 -20.8683 -20.5418 -20.5418 4.3475 4.3475 4.4841 4.4841 10.0288 10.0288 10.2542 10.2542 12.0757 12.0757 12.1573 12.1573 12.2467 12.2467 12.7910 12.7910 13.8016 13.8016 14.0354 14.0354 14.2918 14.2918 14.5804 14.5804 14.7048 14.7048 15.2924 15.2924 15.5645 15.5645 15.7807 15.7807 15.9266 15.9266 16.1414 16.1414 16.1777 16.1777 16.3257 16.3257 16.5781 16.5781 17.0097 17.0097 17.1806 17.1806 17.2292 17.2292 17.4260 17.4260 17.5120 17.5120 18.0914 18.0914 18.1204 18.1204 18.2382 18.2382 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 0.6069 0.6069 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 ( 4043 PWs) bands (ev): -47.5477 -47.5477 -47.4978 -47.4978 -47.4978 -47.4978 -47.3395 -47.3395 -47.3395 -47.3395 -47.3347 -47.3347 -22.1222 -22.1222 -22.1156 -22.1156 -22.0747 -22.0747 -21.8646 -21.8646 -21.8490 -21.8490 -21.7063 -21.7063 -21.2843 -21.2843 -21.2615 -21.2615 -21.2344 -21.2344 -21.1860 -21.1860 -21.0616 -21.0616 -21.0394 -21.0394 -20.9635 -20.9635 -20.9317 -20.9317 -20.9117 -20.9117 -20.6648 -20.6648 -20.6498 -20.6498 -20.6360 -20.6360 3.8877 3.8877 4.6078 4.6078 10.9244 10.9244 10.9999 10.9999 11.0779 11.0779 12.0504 12.0504 12.1517 12.1517 12.2080 12.2080 13.8919 13.8919 13.8966 13.8966 14.3359 14.3359 14.7802 14.7802 14.7872 14.7872 14.7917 14.7917 15.2938 15.2938 15.4455 15.4455 15.4613 15.4613 15.7951 15.7951 16.0319 16.0319 16.0350 16.0350 17.2463 17.2463 17.2638 17.2638 17.9806 17.9806 17.9931 17.9931 18.1347 18.1347 18.3163 18.3163 18.3667 18.3667 18.3864 18.3864 18.6113 18.6113 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 = 0.2000 0.2000 0.4000 ( 4069 PWs) bands (ev): -47.5267 -47.5267 -47.5096 -47.5096 -47.4546 -47.4546 -47.3918 -47.3918 -47.3386 -47.3386 -47.3372 -47.3372 -22.1139 -22.1139 -22.1004 -22.1004 -21.9435 -21.9435 -21.8714 -21.8714 -21.8176 -21.8176 -21.7505 -21.7505 -21.2836 -21.2836 -21.2347 -21.2347 -21.1806 -21.1806 -21.1272 -21.1272 -21.1041 -21.1041 -21.0192 -21.0192 -20.9835 -20.9835 -20.9404 -20.9404 -20.9157 -20.9157 -20.8924 -20.8924 -20.6619 -20.6619 -20.6383 -20.6383 4.2160 4.2160 4.4994 4.4994 10.5178 10.5178 10.5341 10.5341 11.4287 11.4287 11.8410 11.8410 12.3580 12.3580 12.5023 12.5023 14.1283 14.1283 14.2059 14.2059 14.4133 14.4133 14.8023 14.8023 14.9446 14.9446 15.0315 15.0315 15.3163 15.3163 15.3868 15.3868 15.7015 15.7015 15.8188 15.8188 15.8850 15.8850 16.0541 16.0541 16.7908 16.7908 17.0888 17.0888 17.3690 17.3690 17.4235 17.4235 18.0238 18.0238 18.1582 18.1582 18.2403 18.2403 18.2993 18.2993 18.3451 18.3451 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 = 0.2000 0.4000 0.4000 ( 4063 PWs) bands (ev): -47.5156 -47.5156 -47.4726 -47.4726 -47.4495 -47.4495 -47.3983 -47.3983 -47.3856 -47.3856 -47.3382 -47.3382 -22.1088 -22.1088 -21.9517 -21.9517 -21.9305 -21.9305 -21.8618 -21.8618 -21.8227 -21.8227 -21.7846 -21.7846 -21.2754 -21.2754 -21.1740 -21.1740 -21.1416 -21.1416 -21.1141 -21.1141 -21.0961 -21.0961 -21.0354 -21.0354 -20.9956 -20.9956 -20.9528 -20.9528 -20.9312 -20.9312 -20.9047 -20.9047 -20.8702 -20.8702 -20.6491 -20.6491 4.4217 4.4217 4.5334 4.5334 10.2611 10.2611 10.4329 10.4329 11.5781 11.5781 11.9307 11.9307 12.2696 12.2696 12.5909 12.5909 14.1281 14.1281 14.1888 14.1888 14.4636 14.4636 14.5529 14.5529 14.9720 14.9720 15.3050 15.3050 15.6903 15.6903 15.7040 15.7040 15.8083 15.8083 16.0497 16.0497 16.0664 16.0664 16.2729 16.2729 16.4871 16.4871 16.6394 16.6394 16.9493 16.9493 17.0791 17.0791 17.7488 17.7488 17.7774 17.7774 17.9638 17.9638 18.2062 18.2062 18.3030 18.3030 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 0.9868 0.9868 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 ( 4062 PWs) bands (ev): -47.4698 -47.4698 -47.4563 -47.4563 -47.4563 -47.4563 -47.3952 -47.3952 -47.3952 -47.3952 -47.3883 -47.3883 -21.9460 -21.9460 -21.9441 -21.9441 -21.9307 -21.9307 -21.8567 -21.8567 -21.8337 -21.8337 -21.8110 -21.8110 -21.2264 -21.2264 -21.1517 -21.1517 -21.1124 -21.1124 -21.1065 -21.1065 -21.0929 -21.0929 -21.0169 -21.0169 -21.0062 -21.0062 -20.9613 -20.9613 -20.9464 -20.9464 -20.9344 -20.9344 -20.8810 -20.8810 -20.8636 -20.8636 4.5608 4.5608 4.6042 4.6042 10.6623 10.6623 10.9574 10.9574 11.0316 11.0316 11.7340 11.7340 11.8242 11.8242 12.1980 12.1980 14.4292 14.4292 14.5360 14.5360 14.5432 14.5432 14.9897 14.9897 15.0114 15.0114 15.2043 15.2043 15.8334 15.8334 15.8399 15.8399 16.0155 16.0155 16.0205 16.0205 16.0762 16.0762 16.0796 16.0796 16.3359 16.3359 16.3497 16.3497 16.5421 16.5421 16.5422 16.5422 17.9696 17.9696 18.0361 18.0361 18.0419 18.0419 18.1766 18.1766 18.2870 18.2870 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 0.4208 0.4208 0.2084 0.2084 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 ( 4068 PWs) bands (ev): -47.5417 -47.5417 -47.5164 -47.5164 -47.4535 -47.4535 -47.3913 -47.3913 -47.3377 -47.3377 -47.3171 -47.3171 -22.1883 -22.1883 -22.1057 -22.1057 -21.9456 -21.9456 -21.8777 -21.8777 -21.8156 -21.8156 -21.7397 -21.7397 -21.2852 -21.2852 -21.2471 -21.2471 -21.1945 -21.1945 -21.1302 -21.1302 -21.1127 -21.1127 -21.0129 -21.0129 -20.9711 -20.9711 -20.9441 -20.9441 -20.9111 -20.9111 -20.8923 -20.8923 -20.6505 -20.6505 -20.5411 -20.5411 4.1155 4.1155 4.4599 4.4599 10.4763 10.4763 10.5908 10.5908 11.7277 11.7277 11.7920 11.7920 12.2579 12.2579 12.4891 12.4891 13.9604 13.9604 14.2993 14.2993 14.4522 14.4522 14.6664 14.6664 14.8602 14.8602 14.8997 14.8997 15.2887 15.2887 15.3781 15.3781 15.6430 15.6430 15.7968 15.7968 15.8239 15.8239 15.9355 15.9355 16.9356 16.9356 17.5473 17.5473 17.6124 17.6124 17.6790 17.6790 17.8153 17.8153 17.8966 17.8966 18.3698 18.3698 18.4058 18.4058 18.5266 18.5267 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 the Fermi energy is 16.3316 ev ! total energy = -914.39769397 Ry Harris-Foulkes estimate = -914.39769395 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -319.77922646 Ry hartree contribution = 204.03657488 Ry xc contribution = -145.73334830 Ry ewald contribution = -652.92138574 Ry smearing contrib. (-TS) = -0.00030835 Ry convergence has been achieved in 8 iterations Writing output data file V3As.save init_run : 1.35s CPU 1.50s WALL ( 1 calls) electrons : 35.85s CPU 37.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.56s CPU 31.00s WALL ( 9 calls) sum_band : 4.11s CPU 4.64s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 1.08s CPU 1.57s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 209 calls) cegterg : 29.75s CPU 30.20s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.73s WALL ( 99 calls) addusdens : 0.58s CPU 1.07s WALL ( 9 calls) Called by *egterg: h_psi : 14.16s CPU 14.38s WALL ( 564 calls) s_psi : 1.74s CPU 1.70s WALL ( 564 calls) g_psi : 0.03s CPU 0.03s WALL ( 454 calls) cdiaghg : 11.94s CPU 11.98s WALL ( 542 calls) cegterg:over : 1.04s CPU 1.11s WALL ( 454 calls) cegterg:upda : 0.84s CPU 0.93s WALL ( 454 calls) cegterg:last : 0.24s CPU 0.27s WALL ( 99 calls) cdiaghg:chol : 0.78s CPU 0.74s WALL ( 542 calls) cdiaghg:inve : 0.48s CPU 0.55s WALL ( 542 calls) cdiaghg:para : 1.04s CPU 1.00s WALL ( 1084 calls) Called by h_psi: h_psi:vloc : 11.05s CPU 11.31s WALL ( 564 calls) h_psi:vnl : 3.07s CPU 3.01s WALL ( 564 calls) add_vuspsi : 1.56s CPU 1.63s WALL ( 564 calls) General routines calbec : 1.97s CPU 1.83s WALL ( 663 calls) fft : 0.22s CPU 0.22s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 11.16s CPU 11.50s WALL ( 145564 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 4.20s CPU 4.43s WALL ( 145909 calls) PWSCF : 39.45s CPU 41.80s WALL This run was terminated on: 13:22:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=