Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:21 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 116 34 9 5680 910 137 Max 117 35 10 5687 929 142 Sum 4197 1237 357 204589 33059 5041 bravais-lattice index = 14 lattice parameter (alat) = 9.0348 a.u. unit-cell volume = 737.4842 (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)= 9.034780 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ge 4.00 72.64000 Ge( 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: 204589 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 33059 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 242, 104) NL pseudopotentials 0.43 Mb ( 121, 232) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5687) G-vector shells 0.01 Mb ( 962) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 242, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.74 Mb ( 232, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 85.99314, renormalised to 86.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.8 total cpu time spent up to now is 9.0 secs total energy = -896.88840066 Ry Harris-Foulkes estimate = -897.09583089 Ry estimated scf accuracy < 0.32725713 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.2 secs total energy = -896.92922865 Ry Harris-Foulkes estimate = -897.04328856 Ry estimated scf accuracy < 0.20136619 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.6 secs total energy = -896.98543484 Ry Harris-Foulkes estimate = -897.00191790 Ry estimated scf accuracy < 0.03936526 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 3.0 total cpu time spent up to now is 19.7 secs total energy = -896.99249014 Ry Harris-Foulkes estimate = -896.99249001 Ry estimated scf accuracy < 0.00041756 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 5.7 total cpu time spent up to now is 25.1 secs total energy = -896.99296541 Ry Harris-Foulkes estimate = -896.99300271 Ry estimated scf accuracy < 0.00011391 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.7 total cpu time spent up to now is 28.0 secs total energy = -896.99297322 Ry Harris-Foulkes estimate = -896.99297729 Ry estimated scf accuracy < 0.00000907 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.2 total cpu time spent up to now is 31.9 secs total energy = -896.99297718 Ry Harris-Foulkes estimate = -896.99297777 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.8 total cpu time spent up to now is 35.3 secs total energy = -896.99297758 Ry Harris-Foulkes estimate = -896.99297758 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 5.3 total cpu time spent up to now is 39.6 secs total energy = -896.99297762 Ry Harris-Foulkes estimate = -896.99297763 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-11, avg # of iterations = 2.1 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -48.6605 -48.6605 -48.5981 -48.5981 -48.5981 -48.5981 -48.4171 -48.4171 -48.4171 -48.4171 -48.4171 -48.4171 -23.2503 -23.2503 -23.2503 -23.2503 -23.1896 -23.1896 -22.9443 -22.9443 -22.9443 -22.9443 -22.7470 -22.7470 -22.3557 -22.3557 -22.3464 -22.3464 -22.3464 -22.3464 -22.3094 -22.3094 -22.1066 -22.1066 -22.1066 -22.1066 -22.0336 -22.0336 -22.0336 -22.0336 -21.9789 -21.9789 -21.6513 -21.6513 -21.6453 -21.6453 -21.6453 -21.6453 4.6492 4.6492 6.6019 6.6019 11.5058 11.5058 11.5838 11.5838 11.5838 11.5838 12.0757 12.0757 12.1638 12.1638 12.1638 12.1638 12.6943 12.6943 12.6943 12.6943 13.3168 13.3168 13.3203 13.3203 13.3203 13.3203 13.3915 13.3915 14.2741 14.2741 14.6801 14.6801 14.6853 14.6853 14.6853 14.6853 15.1575 15.1575 15.1575 15.1575 17.0263 17.0263 17.0480 17.0480 17.0480 17.0480 17.6276 17.6276 17.6276 17.6276 17.8745 17.8745 17.8745 17.8745 17.8958 17.8958 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 0.8790 0.8790 0.8790 0.8790 0.0000 0.0000 0.0000 0.0000 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 ( 4120 PWs) bands (ev): -48.6512 -48.6512 -48.6026 -48.6026 -48.5846 -48.5846 -48.4362 -48.4362 -48.4170 -48.4170 -48.4170 -48.4170 -23.2480 -23.2480 -23.2256 -23.2256 -23.1479 -23.1479 -22.9449 -22.9449 -22.9314 -22.9314 -22.7624 -22.7624 -22.3509 -22.3509 -22.3450 -22.3450 -22.3370 -22.3370 -22.2827 -22.2827 -22.1336 -22.1336 -22.0965 -22.0965 -22.0312 -22.0312 -22.0278 -22.0278 -21.9869 -21.9869 -21.7494 -21.7494 -21.6496 -21.6496 -21.6460 -21.6460 4.8743 4.8743 6.4951 6.4951 11.2263 11.2263 11.5137 11.5137 11.5839 11.5839 11.6273 11.6273 12.1875 12.1875 12.2392 12.2392 12.7595 12.7595 13.1854 13.1854 13.3829 13.3829 13.3854 13.3854 13.5198 13.5198 13.6165 13.6165 14.3348 14.3348 14.6768 14.6768 14.7030 14.7030 14.7085 14.7085 15.1779 15.1779 15.2180 15.2180 16.6950 16.6950 16.9520 16.9520 16.9612 16.9612 17.4034 17.4034 17.4737 17.4737 17.7163 17.7163 17.7312 17.7312 17.7386 17.7387 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 0.6179 0.6179 0.0781 0.0781 0.0000 0.0000 0.0000 0.0000 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 ( 4124 PWs) bands (ev): -48.6323 -48.6323 -48.6149 -48.6149 -48.5431 -48.5431 -48.4853 -48.4853 -48.4170 -48.4170 -48.4170 -48.4170 -23.2408 -23.2408 -23.2301 -23.2301 -23.0177 -23.0177 -22.9566 -22.9566 -22.8862 -22.8862 -22.8102 -22.8102 -22.3461 -22.3461 -22.3438 -22.3438 -22.2736 -22.2736 -22.2010 -22.2010 -22.1939 -22.1939 -22.0690 -22.0690 -22.0523 -22.0523 -22.0144 -22.0144 -22.0007 -22.0007 -21.9822 -21.9822 -21.6494 -21.6494 -21.6477 -21.6477 5.4561 5.4561 6.1047 6.1047 10.7074 10.7074 10.8238 10.8238 11.6217 11.6217 11.6378 11.6378 12.4262 12.4262 12.4472 12.4472 13.4478 13.4478 13.5579 13.5579 13.5583 13.5583 13.6753 13.6753 13.8137 13.8137 14.2463 14.2463 14.4814 14.4814 14.5468 14.5468 14.5518 14.5518 14.6199 14.6199 14.7971 14.7971 15.0125 15.0125 16.1535 16.1535 16.8217 16.8217 16.9167 16.9167 16.9209 16.9209 17.2131 17.2131 17.2621 17.2621 17.4496 17.4496 17.4562 17.4562 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 k = 0.0000 0.2000 0.2000 ( 4128 PWs) bands (ev): -48.6416 -48.6416 -48.5968 -48.5968 -48.5814 -48.5814 -48.4381 -48.4381 -48.4344 -48.4344 -48.4170 -48.4170 -23.2380 -23.2380 -23.1753 -23.1753 -23.1382 -23.1382 -22.9398 -22.9398 -22.9256 -22.9256 -22.7767 -22.7767 -22.3536 -22.3536 -22.3358 -22.3358 -22.3213 -22.3213 -22.2653 -22.2653 -22.1368 -22.1368 -22.1070 -22.1070 -22.0315 -22.0315 -22.0253 -22.0253 -21.9906 -21.9906 -21.7536 -21.7536 -21.7461 -21.7461 -21.6478 -21.6478 5.0863 5.0863 6.4427 6.4427 10.8503 10.8503 11.2064 11.2064 11.6927 11.6927 11.7366 11.7366 12.2394 12.2394 12.3082 12.3082 12.8005 12.8005 13.2105 13.2105 13.4360 13.4360 13.6696 13.6696 13.7042 13.7042 13.7678 13.7678 14.3204 14.3204 14.6794 14.6794 14.7988 14.7988 14.8032 14.8032 15.1432 15.1432 15.2249 15.2249 16.4480 16.4480 16.7708 16.7708 16.9112 16.9112 17.1568 17.1568 17.4414 17.4414 17.5156 17.5156 17.5284 17.5284 17.6461 17.6513 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 0.9540 0.9540 0.0484 0.0484 0.0000 0.0000 0.0000 0.0000 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 ( 4143 PWs) bands (ev): -48.6254 -48.6254 -48.6022 -48.6022 -48.5439 -48.5439 -48.4859 -48.4859 -48.4361 -48.4361 -48.4170 -48.4170 -23.2369 -23.2369 -23.1615 -23.1615 -23.0152 -23.0152 -22.9492 -22.9492 -22.8897 -22.8897 -22.8212 -22.8212 -22.3553 -22.3553 -22.3181 -22.3181 -22.2598 -22.2598 -22.1998 -22.1998 -22.1830 -22.1830 -22.0902 -22.0902 -22.0510 -22.0510 -22.0257 -22.0257 -21.9954 -21.9954 -21.9769 -21.9769 -21.7503 -21.7503 -21.6483 -21.6483 5.6217 5.6217 6.1733 6.1733 10.4263 10.4263 10.5802 10.5802 11.7354 11.7354 11.8183 11.8183 12.4159 12.4159 12.6394 12.6394 13.1719 13.1719 13.5841 13.5841 13.5883 13.5883 13.7892 13.7892 13.9707 13.9707 14.1106 14.1106 14.4021 14.4021 14.6163 14.6163 14.7671 14.7671 14.9102 14.9102 15.0172 15.0172 15.0642 15.0642 16.0509 16.0509 16.5570 16.5570 16.6964 16.6964 16.7547 16.7547 16.8105 16.8105 17.0478 17.0479 17.3618 17.3618 17.4720 17.4721 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 0.4000 0.4000 ( 4140 PWs) bands (ev): -48.6201 -48.6201 -48.5645 -48.5645 -48.5381 -48.5381 -48.4932 -48.4932 -48.4787 -48.4787 -48.4169 -48.4169 -23.2382 -23.2382 -23.0245 -23.0245 -22.9994 -22.9994 -22.9377 -22.9377 -22.8955 -22.8955 -22.8563 -22.8563 -22.3565 -22.3565 -22.2438 -22.2438 -22.2220 -22.2220 -22.1900 -22.1900 -22.1674 -22.1674 -22.1217 -22.1217 -22.0604 -22.0604 -22.0453 -22.0453 -22.0047 -22.0047 -21.9794 -21.9794 -21.9550 -21.9550 -21.6489 -21.6489 5.9931 5.9931 6.2261 6.2261 9.9494 9.9494 10.1320 10.1320 12.1610 12.1610 12.2265 12.2265 12.4060 12.4060 12.9293 12.9293 12.9666 12.9666 13.3369 13.3369 13.5426 13.5426 13.7114 13.7114 13.8138 13.8138 14.3361 14.3361 14.8445 14.8445 14.8787 14.8787 15.1217 15.1217 15.2244 15.2244 15.2606 15.2606 15.4065 15.4065 15.7259 15.7259 16.0548 16.0548 16.2473 16.2473 16.3685 16.3685 16.4786 16.4786 16.5717 16.5717 17.0894 17.0894 17.1195 17.1195 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 0.9902 0.9902 0.0504 0.0504 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4124 PWs) bands (ev): -48.6306 -48.6306 -48.5852 -48.5852 -48.5852 -48.5852 -48.4378 -48.4378 -48.4378 -48.4378 -48.4334 -48.4334 -23.1763 -23.1763 -23.1705 -23.1705 -23.1338 -23.1338 -22.9345 -22.9345 -22.9212 -22.9212 -22.7900 -22.7900 -22.3523 -22.3523 -22.3278 -22.3278 -22.3070 -22.3070 -22.2514 -22.2514 -22.1356 -22.1356 -22.1153 -22.1153 -22.0437 -22.0437 -22.0146 -22.0146 -21.9960 -21.9960 -21.7638 -21.7638 -21.7495 -21.7495 -21.7369 -21.7369 5.2849 5.2849 6.4226 6.4226 11.0008 11.0008 11.0159 11.0159 11.0394 11.0394 12.0848 12.0848 12.1377 12.1377 12.4282 12.4282 13.0908 13.0908 13.0967 13.0967 13.4487 13.4487 13.8807 13.8807 13.8895 13.8895 13.8943 13.8943 14.4114 14.4114 14.7121 14.7121 14.7241 14.7241 14.9153 14.9153 15.1241 15.1241 15.1273 15.1273 16.3424 16.3424 16.3558 16.3558 17.0687 17.0687 17.0822 17.0822 17.1221 17.1221 17.4561 17.4561 17.4633 17.4633 17.4798 17.4798 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 0.9883 0.9883 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000 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 ( 4155 PWs) bands (ev): -48.6114 -48.6114 -48.5959 -48.5959 -48.5450 -48.5450 -48.4864 -48.4864 -48.4369 -48.4369 -48.4357 -48.4357 -23.1688 -23.1688 -23.1566 -23.1566 -23.0133 -23.0133 -22.9434 -22.9434 -22.8922 -22.8922 -22.8313 -22.8313 -22.3511 -22.3511 -22.3057 -22.3057 -22.2476 -22.2476 -22.1969 -22.1969 -22.1749 -22.1749 -22.0961 -22.0961 -22.0623 -22.0623 -22.0223 -22.0223 -21.9999 -21.9999 -21.9771 -21.9771 -21.7611 -21.7611 -21.7389 -21.7389 5.7741 5.7741 6.2395 6.2395 10.4636 10.4636 10.5269 10.5269 11.4206 11.4206 11.8490 11.8490 12.4371 12.4371 12.6956 12.6956 13.3651 13.3651 13.3782 13.3782 13.6120 13.6120 13.9944 13.9944 14.0279 14.0279 14.2373 14.2373 14.4846 14.4846 14.5011 14.5011 14.8900 14.8900 14.9357 14.9357 15.0585 15.0585 15.1652 15.1652 15.9069 15.9069 16.1544 16.1544 16.4632 16.4632 16.5283 16.5283 17.0899 17.0899 17.1761 17.1761 17.2853 17.2853 17.3494 17.3495 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 0.9999 0.9999 0.8040 0.8040 0.0000 0.0000 0.0000 0.0000 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 ( 4154 PWs) bands (ev): -48.6014 -48.6014 -48.5611 -48.5611 -48.5402 -48.5402 -48.4923 -48.4923 -48.4808 -48.4808 -48.4365 -48.4365 -23.1642 -23.1642 -23.0212 -23.0212 -23.0010 -23.0010 -22.9354 -22.9354 -22.8981 -22.8981 -22.8632 -22.8632 -22.3423 -22.3423 -22.2425 -22.2425 -22.2127 -22.2127 -22.1842 -22.1842 -22.1671 -22.1671 -22.1107 -22.1107 -22.0737 -22.0737 -22.0338 -22.0338 -22.0133 -22.0133 -21.9893 -21.9893 -21.9566 -21.9566 -21.7491 -21.7491 6.1071 6.1071 6.3003 6.3003 10.1917 10.1917 10.3253 10.3253 11.5790 11.5790 11.9802 11.9802 12.3407 12.3407 12.7433 12.7433 13.3775 13.3775 13.4257 13.4257 13.6073 13.6073 13.8421 13.8421 14.0686 14.0686 14.3642 14.3642 14.8764 14.8764 14.8814 14.8814 14.9451 14.9451 15.1736 15.1736 15.1955 15.1955 15.3553 15.3553 15.6080 15.6080 15.7341 15.7341 16.0488 16.0488 16.2225 16.2225 16.7600 16.7600 16.8957 16.8957 17.0218 17.0218 17.2009 17.2009 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 0.6886 0.6886 0.3065 0.3065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4149 PWs) bands (ev): -48.5586 -48.5586 -48.5464 -48.5464 -48.5464 -48.5464 -48.4894 -48.4894 -48.4894 -48.4894 -48.4832 -48.4832 -23.0160 -23.0160 -23.0135 -23.0135 -23.0012 -23.0012 -22.9297 -22.9297 -22.9110 -22.9110 -22.8888 -22.8888 -22.2899 -22.2899 -22.2213 -22.2213 -22.1865 -22.1865 -22.1760 -22.1760 -22.1638 -22.1638 -22.0936 -22.0936 -22.0834 -22.0834 -22.0411 -22.0411 -22.0284 -22.0284 -22.0167 -22.0167 -21.9664 -21.9664 -21.9501 -21.9501 6.3320 6.3320 6.4094 6.4094 10.5939 10.5939 10.9125 10.9125 10.9482 10.9482 11.7625 11.7625 11.8092 11.8092 12.2741 12.2741 13.6645 13.6645 13.7747 13.7747 13.7801 13.7801 14.2141 14.2141 14.2309 14.2309 14.3418 14.3418 14.8853 14.8853 14.8927 14.8927 15.1270 15.1270 15.1680 15.1680 15.2119 15.2119 15.2195 15.2195 15.4432 15.4432 15.4565 15.4565 15.7254 15.7254 15.7265 15.7265 17.0259 17.0259 17.0316 17.0316 17.1032 17.1032 17.1224 17.1224 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 0.9856 0.9856 0.7698 0.7698 0.1171 0.1171 0.0707 0.0707 0.0000 0.0000 0.0000 0.0000 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 ( 4143 PWs) bands (ev): -48.6254 -48.6254 -48.6022 -48.6022 -48.5439 -48.5439 -48.4859 -48.4859 -48.4361 -48.4361 -48.4170 -48.4170 -23.2369 -23.2369 -23.1615 -23.1615 -23.0152 -23.0152 -22.9492 -22.9492 -22.8897 -22.8897 -22.8212 -22.8212 -22.3553 -22.3553 -22.3181 -22.3181 -22.2598 -22.2598 -22.1998 -22.1998 -22.1830 -22.1830 -22.0902 -22.0902 -22.0510 -22.0510 -22.0257 -22.0257 -21.9954 -21.9954 -21.9769 -21.9769 -21.7503 -21.7503 -21.6483 -21.6483 5.6217 5.6217 6.1733 6.1733 10.4263 10.4263 10.5802 10.5802 11.7354 11.7354 11.8182 11.8182 12.4159 12.4159 12.6394 12.6394 13.1720 13.1720 13.5841 13.5841 13.5883 13.5883 13.7892 13.7892 13.9707 13.9707 14.1106 14.1106 14.4021 14.4021 14.6163 14.6163 14.7671 14.7671 14.9102 14.9102 15.0172 15.0172 15.0642 15.0642 16.0509 16.0509 16.5570 16.5570 16.6964 16.6964 16.7547 16.7547 16.8105 16.8105 17.0479 17.0479 17.3618 17.3618 17.4720 17.4720 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 the Fermi energy is 15.1844 ev ! total energy = -896.99297762 Ry Harris-Foulkes estimate = -896.99297763 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.57146291 Ry hartree contribution = 210.51873850 Ry xc contribution = -135.72311688 Ry ewald contribution = -629.21606623 Ry smearing contrib. (-TS) = -0.00107010 Ry convergence has been achieved in 10 iterations Writing output data file V3Ge.save init_run : 1.31s CPU 1.47s WALL ( 1 calls) electrons : 37.85s CPU 39.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.36s CPU 31.87s WALL ( 11 calls) sum_band : 5.07s CPU 5.61s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.24s CPU 1.87s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 253 calls) cegterg : 30.39s CPU 30.86s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.88s WALL ( 121 calls) addusdens : 0.83s CPU 1.31s WALL ( 11 calls) Called by *egterg: h_psi : 16.02s CPU 16.39s WALL ( 580 calls) s_psi : 2.02s CPU 2.01s WALL ( 580 calls) g_psi : 0.02s CPU 0.03s WALL ( 448 calls) cdiaghg : 9.86s CPU 10.05s WALL ( 558 calls) cegterg:over : 1.21s CPU 1.19s WALL ( 448 calls) cegterg:upda : 0.90s CPU 0.90s WALL ( 448 calls) cegterg:last : 0.43s CPU 0.38s WALL ( 130 calls) cdiaghg:chol : 0.62s CPU 0.61s WALL ( 558 calls) cdiaghg:inve : 0.43s CPU 0.45s WALL ( 558 calls) cdiaghg:para : 0.77s CPU 0.81s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 12.51s CPU 12.82s WALL ( 580 calls) h_psi:vnl : 3.48s CPU 3.51s WALL ( 580 calls) add_vuspsi : 1.88s CPU 1.88s WALL ( 580 calls) General routines calbec : 2.14s CPU 2.20s WALL ( 701 calls) fft : 0.23s CPU 0.26s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 12.75s CPU 13.13s WALL ( 169276 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 4.71s CPU 4.97s WALL ( 169699 calls) PWSCF : 41.42s CPU 43.80s WALL This run was terminated on: 18:53: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=