Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 122 36 10 6118 982 150 Max 123 37 11 6123 994 153 Sum 4405 1313 373 220303 35585 5449 bravais-lattice index = 14 lattice parameter (alat) = 9.2597 a.u. unit-cell volume = 793.9346 (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)= 9.259657 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Sb 5.00 121.76000 Sb( 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: 220303 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 35585 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 256, 106) NL pseudopotentials 0.53 Mb ( 128, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6120) G-vector shells 0.01 Mb ( 988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 256, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 87.99338, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 5.9 total cpu time spent up to now is 12.3 secs total energy = -913.08266297 Ry Harris-Foulkes estimate = -913.28521198 Ry estimated scf accuracy < 0.32877255 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.5 secs total energy = -913.15231731 Ry Harris-Foulkes estimate = -913.17562046 Ry estimated scf accuracy < 0.03768969 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 6.5 total cpu time spent up to now is 23.3 secs total energy = -913.16230732 Ry Harris-Foulkes estimate = -913.17054081 Ry estimated scf accuracy < 0.01864812 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 3.0 total cpu time spent up to now is 27.4 secs total energy = -913.16633750 Ry Harris-Foulkes estimate = -913.16631497 Ry estimated scf accuracy < 0.00041494 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 6.5 total cpu time spent up to now is 34.1 secs total energy = -913.16657102 Ry Harris-Foulkes estimate = -913.16657567 Ry estimated scf accuracy < 0.00002217 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 38.5 secs total energy = -913.16657612 Ry Harris-Foulkes estimate = -913.16657593 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 5.3 total cpu time spent up to now is 44.8 secs total energy = -913.16657650 Ry Harris-Foulkes estimate = -913.16657640 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-11, avg # of iterations = 3.4 total cpu time spent up to now is 48.8 secs total energy = -913.16657652 Ry Harris-Foulkes estimate = -913.16657652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 4.1 total cpu time spent up to now is 53.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -48.2429 -48.2429 -48.1958 -48.1958 -48.1958 -48.1958 -48.0546 -48.0546 -48.0546 -48.0546 -48.0546 -48.0546 -22.7761 -22.7761 -22.7761 -22.7761 -22.7408 -22.7408 -22.5617 -22.5617 -22.5617 -22.5617 -22.4073 -22.4073 -21.9526 -21.9526 -21.9526 -21.9526 -21.9514 -21.9514 -21.9099 -21.9099 -21.7488 -21.7488 -21.7488 -21.7488 -21.6847 -21.6847 -21.6847 -21.6847 -21.6408 -21.6408 -21.3410 -21.3410 -21.3375 -21.3375 -21.3375 -21.3375 3.9047 3.9047 5.6731 5.6731 10.8409 10.8409 11.2071 11.2071 11.2071 11.2071 11.6332 11.6332 12.0103 12.0103 12.0103 12.0103 13.0439 13.0439 13.0439 13.0439 13.6226 13.6226 13.6295 13.6295 13.6295 13.6295 13.8423 13.8423 14.4867 14.4867 14.8968 14.8968 14.8968 14.8968 14.9010 14.9010 15.4332 15.4332 15.4332 15.4332 17.1290 17.1290 17.1504 17.1504 17.1504 17.1504 17.7913 17.7913 17.7913 17.7913 17.9467 17.9467 17.9467 17.9467 18.0153 18.0153 18.0153 18.0153 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 ( 4477 PWs) bands (ev): -48.2357 -48.2357 -48.1992 -48.1992 -48.1853 -48.1853 -48.0695 -48.0695 -48.0546 -48.0546 -48.0546 -48.0546 -22.7751 -22.7751 -22.7609 -22.7609 -22.7089 -22.7089 -22.5628 -22.5628 -22.5509 -22.5509 -22.4196 -22.4196 -21.9517 -21.9517 -21.9515 -21.9515 -21.9319 -21.9319 -21.8898 -21.8898 -21.7697 -21.7697 -21.7401 -21.7401 -21.6836 -21.6836 -21.6805 -21.6805 -21.6475 -21.6475 -21.4213 -21.4213 -21.3400 -21.3400 -21.3379 -21.3379 4.1073 4.1073 5.5723 5.5723 10.7152 10.7152 11.1253 11.1253 11.2454 11.2454 11.3159 11.3159 11.8491 11.8491 12.0412 12.0412 13.1097 13.1097 13.4757 13.4757 13.6950 13.6950 13.6993 13.6993 13.8716 13.8716 14.0446 14.0446 14.5475 14.5475 14.8864 14.8864 14.8908 14.8908 14.8931 14.8931 15.4282 15.4282 15.4395 15.4395 16.8049 16.8049 17.0686 17.0686 17.0770 17.0770 17.5799 17.5799 17.6039 17.6039 17.6572 17.6572 17.7765 17.7765 17.8453 17.8453 17.8663 17.8663 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 ( 4440 PWs) bands (ev): -48.2215 -48.2215 -48.2085 -48.2085 -48.1528 -48.1528 -48.1077 -48.1077 -48.0545 -48.0545 -48.0545 -48.0545 -22.7716 -22.7716 -22.7651 -22.7651 -22.6182 -22.6182 -22.5734 -22.5734 -22.5145 -22.5145 -22.4573 -22.4573 -21.9505 -21.9505 -21.9504 -21.9504 -21.8729 -21.8729 -21.8160 -21.8160 -21.8104 -21.8104 -21.7161 -21.7161 -21.6991 -21.6991 -21.6703 -21.6703 -21.6591 -21.6591 -21.6155 -21.6155 -21.3399 -21.3399 -21.3389 -21.3389 4.6288 4.6288 5.2118 5.2118 10.3951 10.3951 10.5989 10.5989 11.2223 11.2223 11.3087 11.3087 12.0186 12.0186 12.1170 12.1170 13.7057 13.7057 13.8307 13.8307 13.8317 13.8317 14.0550 14.0550 14.1832 14.1832 14.4716 14.4716 14.6935 14.6935 14.7508 14.7508 14.7602 14.7602 14.8308 14.8308 14.9765 14.9765 15.2221 15.2221 16.3359 16.3359 16.9332 16.9332 17.0445 17.0445 17.0472 17.0472 17.4033 17.4033 17.4493 17.4493 17.5297 17.5297 17.5381 17.5381 17.6547 17.6547 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 ( 4467 PWs) bands (ev): -48.2284 -48.2284 -48.1946 -48.1946 -48.1827 -48.1827 -48.0708 -48.0708 -48.0681 -48.0681 -48.0545 -48.0545 -22.7693 -22.7693 -22.7234 -22.7234 -22.7030 -22.7030 -22.5589 -22.5589 -22.5467 -22.5467 -22.4311 -22.4311 -21.9555 -21.9555 -21.9298 -21.9298 -21.9235 -21.9235 -21.8761 -21.8761 -21.7720 -21.7720 -21.7479 -21.7479 -21.6840 -21.6840 -21.6790 -21.6790 -21.6509 -21.6509 -21.4246 -21.4246 -21.4187 -21.4187 -21.3388 -21.3388 4.2970 4.2970 5.5192 5.5192 10.3986 10.3986 10.9108 10.9108 11.2287 11.2287 11.4411 11.4411 11.8674 11.8674 12.0828 12.0828 13.1827 13.1827 13.5205 13.5205 13.7629 13.7629 14.0147 14.0147 14.0261 14.0261 14.1683 14.1683 14.5148 14.5148 14.8494 14.8494 14.9811 14.9811 15.0160 15.0160 15.3401 15.3401 15.4420 15.4420 16.5868 16.5868 16.9122 16.9122 17.0214 17.0214 17.3354 17.3354 17.4341 17.4341 17.5455 17.5455 17.6163 17.6163 17.6866 17.6866 17.8020 17.8020 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 ( 4451 PWs) bands (ev): -48.2163 -48.2163 -48.1984 -48.1984 -48.1533 -48.1533 -48.1081 -48.1081 -48.0693 -48.0693 -48.0544 -48.0544 -22.7696 -22.7696 -22.7159 -22.7159 -22.6161 -22.6161 -22.5678 -22.5678 -22.5178 -22.5178 -22.4662 -22.4662 -21.9566 -21.9566 -21.9208 -21.9208 -21.8615 -21.8615 -21.8118 -21.8118 -21.8064 -21.8064 -21.7332 -21.7332 -21.6986 -21.6986 -21.6769 -21.6769 -21.6544 -21.6544 -21.6139 -21.6139 -21.4219 -21.4219 -21.3390 -21.3390 4.7737 4.7737 5.2668 5.2668 10.0528 10.0528 10.2750 10.2750 11.3907 11.3907 11.5327 11.5327 12.0105 12.0105 12.3092 12.3092 13.4827 13.4827 13.8184 13.8184 13.8912 13.8912 14.1544 14.1544 14.2903 14.2903 14.3419 14.3419 14.6416 14.6416 14.8033 14.8033 14.9657 14.9657 15.1304 15.1304 15.2113 15.2113 15.2536 15.2536 16.2282 16.2282 16.7223 16.7223 16.8063 16.8063 16.8906 16.8906 16.9905 16.9905 17.1575 17.1575 17.5315 17.5315 17.5576 17.5576 17.6312 17.6312 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 ( 4466 PWs) bands (ev): -48.2126 -48.2126 -48.1686 -48.1686 -48.1488 -48.1488 -48.1134 -48.1134 -48.1028 -48.1028 -48.0543 -48.0543 -22.7710 -22.7710 -22.6226 -22.6226 -22.6032 -22.6032 -22.5598 -22.5598 -22.5229 -22.5229 -22.4937 -22.4937 -21.9576 -21.9576 -21.8432 -21.8432 -21.8210 -21.8210 -21.8109 -21.8109 -21.7925 -21.7925 -21.7582 -21.7582 -21.7086 -21.7086 -21.6852 -21.6852 -21.6527 -21.6527 -21.6221 -21.6221 -21.5994 -21.5994 -21.3392 -21.3392 5.0949 5.0949 5.3000 5.3000 9.5694 9.5694 9.7815 9.7815 11.7477 11.7477 11.8849 11.8849 12.0439 12.0439 12.6444 12.6444 13.3130 13.3130 13.5493 13.5493 13.7637 13.7637 14.0144 14.0144 14.2001 14.2001 14.6139 14.6139 14.9147 14.9147 15.1600 15.1600 15.3171 15.3171 15.4216 15.4216 15.4775 15.4775 15.6443 15.6443 15.9123 15.9123 16.2522 16.2522 16.4442 16.4442 16.5227 16.5227 16.6452 16.6452 16.7004 16.7004 17.2580 17.2580 17.2945 17.2945 17.3761 17.3761 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 0.8609 0.8609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4455 PWs) bands (ev): -48.2198 -48.2198 -48.1857 -48.1857 -48.1857 -48.1857 -48.0705 -48.0705 -48.0705 -48.0705 -48.0673 -48.0673 -22.7242 -22.7242 -22.7211 -22.7211 -22.7004 -22.7004 -22.5547 -22.5547 -22.5442 -22.5442 -22.4417 -22.4417 -21.9473 -21.9473 -21.9213 -21.9213 -21.9130 -21.9130 -21.8649 -21.8649 -21.7716 -21.7716 -21.7533 -21.7533 -21.6941 -21.6941 -21.6706 -21.6706 -21.6554 -21.6554 -21.4333 -21.4333 -21.4203 -21.4203 -21.4113 -21.4113 4.4738 4.4738 5.4957 5.4957 10.4841 10.4841 10.6853 10.6853 10.7055 10.7055 11.7717 11.7717 11.9621 11.9621 11.9948 11.9948 13.4238 13.4238 13.4411 13.4411 13.7961 13.7961 14.2095 14.2095 14.2219 14.2219 14.2621 14.2621 14.6306 14.6306 14.8480 14.8480 14.8719 14.8719 15.1523 15.1523 15.3254 15.3254 15.3302 15.3302 16.5082 16.5082 16.5289 16.5289 17.1562 17.1562 17.1587 17.1587 17.2264 17.2264 17.4857 17.4857 17.5144 17.5144 17.5974 17.5974 17.7810 17.7810 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 ( 4462 PWs) bands (ev): -48.2053 -48.2053 -48.1937 -48.1937 -48.1541 -48.1541 -48.1084 -48.1084 -48.0698 -48.0698 -48.0689 -48.0689 -22.7206 -22.7206 -22.7133 -22.7133 -22.6145 -22.6145 -22.5635 -22.5635 -22.5207 -22.5207 -22.4743 -22.4743 -21.9448 -21.9448 -21.9094 -21.9094 -21.8515 -21.8515 -21.8097 -21.8097 -21.8015 -21.8015 -21.7374 -21.7374 -21.7081 -21.7081 -21.6734 -21.6734 -21.6584 -21.6584 -21.6142 -21.6142 -21.4307 -21.4307 -21.4121 -21.4121 4.9068 4.9068 5.3212 5.3212 10.0805 10.0805 10.1849 10.1849 11.0439 11.0439 11.5273 11.5273 12.1492 12.1492 12.3011 12.3011 13.6741 13.6741 13.6956 13.6956 13.8656 13.8656 14.2774 14.2774 14.3726 14.3726 14.4701 14.4701 14.7181 14.7181 14.7490 14.7490 15.0589 15.0589 15.1431 15.1431 15.2348 15.2348 15.4052 15.4052 16.0974 16.0974 16.3587 16.3587 16.6188 16.6188 16.6328 16.6328 17.2154 17.2154 17.3324 17.3324 17.4207 17.4207 17.4382 17.4382 17.5013 17.5013 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 ( 4453 PWs) bands (ev): -48.1979 -48.1979 -48.1662 -48.1662 -48.1505 -48.1505 -48.1127 -48.1127 -48.1042 -48.1042 -48.0695 -48.0695 -22.7183 -22.7183 -22.6198 -22.6198 -22.6046 -22.6046 -22.5580 -22.5580 -22.5263 -22.5263 -22.4995 -22.4995 -21.9356 -21.9356 -21.8404 -21.8404 -21.8183 -21.8183 -21.8045 -21.8045 -21.7947 -21.7947 -21.7477 -21.7477 -21.7167 -21.7167 -21.6808 -21.6808 -21.6619 -21.6619 -21.6278 -21.6278 -21.5980 -21.5980 -21.4204 -21.4204 5.1944 5.1944 5.3646 5.3646 9.8080 9.8080 9.9508 9.9508 11.1932 11.1932 11.5804 11.5804 12.0359 12.0359 12.3739 12.3739 13.6667 13.6667 13.6930 13.6930 13.9292 13.9292 14.0578 14.0578 14.4285 14.4285 14.6395 14.6395 15.0521 15.0521 15.1127 15.1127 15.1749 15.1749 15.3608 15.3608 15.4057 15.4057 15.6138 15.6138 15.8197 15.8197 15.9522 15.9522 16.2176 16.2176 16.3500 16.3500 16.9415 16.9415 17.0280 17.0280 17.1662 17.1662 17.3471 17.3471 17.4050 17.4050 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 0.9831 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4476 PWs) bands (ev): -48.1643 -48.1643 -48.1552 -48.1552 -48.1552 -48.1552 -48.1106 -48.1106 -48.1106 -48.1106 -48.1060 -48.1060 -22.6160 -22.6160 -22.6108 -22.6108 -22.6067 -22.6067 -22.5538 -22.5538 -22.5378 -22.5378 -22.5206 -22.5206 -21.8718 -21.8718 -21.8204 -21.8204 -21.8017 -21.8017 -21.7953 -21.7953 -21.7949 -21.7949 -21.7314 -21.7314 -21.7240 -21.7240 -21.6833 -21.6833 -21.6801 -21.6801 -21.6478 -21.6478 -21.6029 -21.6029 -21.5891 -21.5891 5.3890 5.3890 5.4572 5.4572 10.1953 10.1953 10.4260 10.4260 10.6329 10.6329 11.3008 11.3008 11.5044 11.5044 11.8805 11.8805 13.9418 13.9418 14.0617 14.0617 14.0878 14.0878 14.4783 14.4783 14.5076 14.5076 14.6290 14.6290 15.1787 15.1787 15.1852 15.1852 15.3403 15.3403 15.3845 15.3845 15.4096 15.4096 15.4105 15.4105 15.6905 15.6905 15.7009 15.7009 15.8701 15.8701 15.8789 15.8789 17.1959 17.1959 17.2019 17.2019 17.2299 17.2299 17.3088 17.3088 17.3845 17.3845 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 0.1715 0.1715 0.0879 0.0879 0.0000 0.0000 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 ( 4451 PWs) bands (ev): -48.2163 -48.2163 -48.1984 -48.1984 -48.1533 -48.1533 -48.1081 -48.1081 -48.0693 -48.0693 -48.0544 -48.0544 -22.7696 -22.7696 -22.7159 -22.7159 -22.6161 -22.6161 -22.5678 -22.5678 -22.5178 -22.5178 -22.4662 -22.4662 -21.9566 -21.9566 -21.9208 -21.9208 -21.8615 -21.8615 -21.8118 -21.8118 -21.8064 -21.8064 -21.7332 -21.7332 -21.6986 -21.6986 -21.6769 -21.6769 -21.6544 -21.6544 -21.6139 -21.6139 -21.4219 -21.4219 -21.3390 -21.3390 4.7737 4.7737 5.2668 5.2668 10.0528 10.0528 10.2750 10.2750 11.3906 11.3906 11.5327 11.5327 12.0105 12.0105 12.3092 12.3092 13.4827 13.4827 13.8184 13.8184 13.8912 13.8912 14.1544 14.1544 14.2903 14.2903 14.3419 14.3419 14.6416 14.6416 14.8033 14.8033 14.9657 14.9657 15.1304 15.1304 15.2113 15.2113 15.2536 15.2536 16.2282 16.2282 16.7223 16.7223 16.8063 16.8063 16.8906 16.8906 16.9905 16.9905 17.1575 17.1575 17.5315 17.5316 17.5577 17.5577 17.6312 17.6312 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 15.6691 ev ! total energy = -913.16657653 Ry Harris-Foulkes estimate = -913.16657653 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -349.94790146 Ry hartree contribution = 217.03556252 Ry xc contribution = -147.32003395 Ry ewald contribution = -632.93399638 Ry smearing contrib. (-TS) = -0.00020725 Ry convergence has been achieved in 9 iterations Writing output data file V3Sb.save init_run : 1.69s CPU 1.89s WALL ( 1 calls) electrons : 46.65s CPU 49.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.18s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.69s CPU 39.15s WALL ( 10 calls) sum_band : 6.00s CPU 7.04s 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 : 1.86s CPU 3.03s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 231 calls) cegterg : 37.58s CPU 37.96s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.04s WALL ( 110 calls) addusdens : 1.22s CPU 2.23s WALL ( 10 calls) Called by *egterg: h_psi : 19.30s CPU 19.55s WALL ( 609 calls) s_psi : 2.79s CPU 2.78s WALL ( 609 calls) g_psi : 0.04s CPU 0.03s WALL ( 488 calls) cdiaghg : 12.89s CPU 13.03s WALL ( 587 calls) cegterg:over : 1.30s CPU 1.32s WALL ( 488 calls) cegterg:upda : 1.14s CPU 1.15s WALL ( 488 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 110 calls) cdiaghg:chol : 0.78s CPU 0.79s WALL ( 587 calls) cdiaghg:inve : 0.63s CPU 0.59s WALL ( 587 calls) cdiaghg:para : 1.00s CPU 1.08s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 15.19s CPU 15.40s WALL ( 609 calls) h_psi:vnl : 4.07s CPU 4.09s WALL ( 609 calls) add_vuspsi : 2.29s CPU 2.26s WALL ( 609 calls) General routines calbec : 2.38s CPU 2.45s WALL ( 719 calls) fft : 0.37s CPU 0.41s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 15.78s CPU 16.03s WALL ( 161244 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 5.72s CPU 5.59s WALL ( 161628 calls) PWSCF : 51.12s CPU 54.76s WALL This run was terminated on: 21:13:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=