Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:46:55 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 17 4 2897 463 66 Max 60 18 5 2903 482 75 Sum 4257 1265 357 208801 33833 5185 bravais-lattice index = 14 lattice parameter (alat) = 9.0996 a.u. unit-cell volume = 753.4710 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 9.099598 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 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 V 13.00 50.94150 V( 1.00) Ga 13.00 69.72300 Ga( 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: 208801 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 33833 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 116, 124) NL pseudopotentials 0.24 Mb ( 58, 272) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2901) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 116, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.03 Mb ( 272, 2, 124) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.98912, renormalised to 104.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 9.2 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 = 3.11E-04, avg # of iterations = 4.4 total cpu time spent up to now is 20.6 secs total energy = -1215.19875585 Ry Harris-Foulkes estimate = -1215.47115824 Ry estimated scf accuracy < 0.39628487 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.9 total cpu time spent up to now is 30.1 secs total energy = -1215.26993958 Ry Harris-Foulkes estimate = -1215.42361513 Ry estimated scf accuracy < 0.28318839 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.1 total cpu time spent up to now is 38.0 secs total energy = -1215.33731180 Ry Harris-Foulkes estimate = -1215.35461860 Ry estimated scf accuracy < 0.03873899 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46.9 secs total energy = -1215.34548588 Ry Harris-Foulkes estimate = -1215.34627037 Ry estimated scf accuracy < 0.00169670 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 8.8 total cpu time spent up to now is 60.0 secs total energy = -1215.34612884 Ry Harris-Foulkes estimate = -1215.34614121 Ry estimated scf accuracy < 0.00007664 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 67.2 secs total energy = -1215.34614297 Ry Harris-Foulkes estimate = -1215.34614272 Ry estimated scf accuracy < 0.00000050 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 5.0 total cpu time spent up to now is 79.6 secs total energy = -1215.34614395 Ry Harris-Foulkes estimate = -1215.34614388 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 87.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -48.4600 -48.4600 -48.4037 -48.4037 -48.4037 -48.4037 -48.2356 -48.2356 -48.2356 -48.2356 -48.2356 -48.2356 -23.0222 -23.0222 -23.0222 -23.0222 -22.9678 -22.9678 -22.7396 -22.7396 -22.7396 -22.7396 -22.5594 -22.5594 -22.1487 -22.1487 -22.1442 -22.1442 -22.1442 -22.1442 -22.0955 -22.0955 -21.9101 -21.9101 -21.9101 -21.9101 -21.8423 -21.8423 -21.8423 -21.8423 -21.7917 -21.7917 -21.4791 -21.4791 -21.4736 -21.4736 -21.4736 -21.4736 1.1614 1.1614 1.1614 1.1614 1.1713 1.1713 1.1713 1.1713 1.6142 1.6142 1.6142 1.6142 1.6217 1.6217 1.6219 1.6219 1.6219 1.6219 1.6482 1.6482 6.5054 6.5054 9.1384 9.1384 12.5957 12.5957 12.6373 12.6373 12.6373 12.6373 13.0970 13.0970 13.0970 13.0970 13.1126 13.1126 13.1588 13.1588 13.1588 13.1588 13.7211 13.7211 13.7262 13.7262 13.7262 13.7262 13.7569 13.7569 14.5786 14.5786 15.1200 15.1200 15.1200 15.1200 15.1221 15.1221 15.4482 15.4482 15.4482 15.4482 17.2214 17.2214 17.2429 17.2429 17.2429 17.2429 17.8019 17.8019 17.8019 17.8019 18.0804 18.0804 18.0804 18.0804 18.1025 18.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9411 0.9411 0.9411 0.9411 0.0000 0.0000 0.0000 0.0000 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 ( 4212 PWs) bands (ev): -48.4515 -48.4515 -48.4077 -48.4077 -48.3912 -48.3912 -48.2533 -48.2533 -48.2356 -48.2356 -48.2356 -48.2356 -23.0199 -23.0199 -22.9997 -22.9997 -22.9300 -22.9300 -22.7408 -22.7408 -22.7276 -22.7276 -22.5737 -22.5737 -22.1454 -22.1454 -22.1427 -22.1427 -22.1300 -22.1300 -22.0724 -22.0724 -21.9351 -21.9351 -21.9007 -21.9007 -21.8401 -21.8401 -21.8369 -21.8369 -21.7990 -21.7990 -21.5706 -21.5706 -21.4776 -21.4776 -21.4743 -21.4743 1.1613 1.1613 1.1619 1.1619 1.1695 1.1695 1.1699 1.1699 1.6130 1.6130 1.6152 1.6152 1.6197 1.6197 1.6210 1.6210 1.6231 1.6231 1.6439 1.6439 6.7683 6.7683 8.9709 8.9709 12.1969 12.1969 12.4792 12.4792 12.6494 12.6494 12.6740 12.6740 13.2093 13.2093 13.2382 13.2382 13.2971 13.2971 13.6451 13.6451 13.7844 13.7844 13.7882 13.7882 13.8788 13.8788 13.9719 13.9719 14.6543 14.6543 15.1061 15.1061 15.1828 15.1828 15.1833 15.1833 15.4887 15.4887 15.5256 15.5256 17.0319 17.0319 17.1740 17.1740 17.1826 17.1826 17.5939 17.5939 17.6562 17.6562 17.9556 17.9556 17.9757 17.9757 18.0711 18.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4485 0.4485 0.0513 0.0513 0.0000 0.0000 0.0000 0.0000 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 ( 4220 PWs) bands (ev): -48.4345 -48.4345 -48.4188 -48.4188 -48.3526 -48.3526 -48.2989 -48.2989 -48.2356 -48.2356 -48.2356 -48.2356 -23.0132 -23.0132 -23.0035 -23.0035 -22.8121 -22.8121 -22.7537 -22.7537 -22.6864 -22.6864 -22.6180 -22.6180 -22.1423 -22.1423 -22.1410 -22.1410 -22.0640 -22.0640 -21.9960 -21.9960 -21.9905 -21.9905 -21.8752 -21.8752 -21.8585 -21.8585 -21.8244 -21.8244 -21.8117 -21.8117 -21.7892 -21.7892 -21.4775 -21.4775 -21.4760 -21.4760 1.1603 1.1603 1.1610 1.1610 1.1684 1.1684 1.1689 1.1689 1.6108 1.6108 1.6128 1.6128 1.6199 1.6199 1.6209 1.6209 1.6275 1.6275 1.6355 1.6355 7.4830 7.4830 8.3739 8.3739 11.6677 11.6677 11.8405 11.8405 12.6719 12.6719 12.6812 12.6812 13.3614 13.3614 13.3724 13.3724 13.9794 13.9794 14.0439 14.0439 14.0989 14.0989 14.0996 14.0996 14.2389 14.2389 14.6226 14.6226 14.8396 14.8396 15.0214 15.0214 15.0274 15.0274 15.0287 15.0287 15.2949 15.2949 15.3623 15.3623 16.5190 16.5190 17.0847 17.0847 17.1583 17.1583 17.1629 17.1629 17.4072 17.4072 17.4528 17.4528 17.8244 17.8244 17.8266 17.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4206 PWs) bands (ev): -48.4427 -48.4427 -48.4022 -48.4022 -48.3881 -48.3881 -48.2551 -48.2551 -48.2517 -48.2517 -48.2356 -48.2356 -23.0107 -23.0107 -22.9540 -22.9540 -22.9211 -22.9211 -22.7363 -22.7363 -22.7229 -22.7229 -22.5870 -22.5870 -22.1491 -22.1491 -22.1274 -22.1274 -22.1178 -22.1178 -22.0564 -22.0564 -21.9381 -21.9381 -21.9104 -21.9104 -21.8403 -21.8403 -21.8345 -21.8345 -21.8025 -21.8025 -21.5745 -21.5745 -21.5677 -21.5677 -21.4761 -21.4761 1.1609 1.1609 1.1622 1.1622 1.1683 1.1683 1.1686 1.1686 1.6119 1.6119 1.6152 1.6152 1.6190 1.6190 1.6204 1.6204 1.6241 1.6241 1.6405 1.6405 7.0215 7.0215 8.9013 8.9013 11.8096 11.8096 12.2983 12.2983 12.6362 12.6362 12.7541 12.7541 13.2567 13.2567 13.2916 13.2916 13.3918 13.3918 13.6709 13.6709 13.8036 13.8036 14.0198 14.0198 14.1060 14.1060 14.1099 14.1099 14.6928 14.6928 15.1700 15.1700 15.2039 15.2039 15.2635 15.2635 15.4777 15.4777 15.5722 15.5722 16.8199 16.8199 17.0123 17.0123 17.1835 17.1835 17.3659 17.3659 17.6345 17.6345 17.8146 17.8146 17.8685 17.8685 17.9378 17.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6459 0.6459 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 ( 4228 PWs) bands (ev): -48.4281 -48.4281 -48.4069 -48.4069 -48.3532 -48.3532 -48.2994 -48.2994 -48.2533 -48.2533 -48.2356 -48.2356 -23.0095 -23.0095 -22.9414 -22.9414 -22.8098 -22.8098 -22.7471 -22.7471 -22.6900 -22.6900 -22.6283 -22.6283 -22.1501 -22.1501 -22.1139 -22.1139 -22.0516 -22.0516 -21.9951 -21.9951 -21.9805 -21.9805 -21.8945 -21.8945 -21.8576 -21.8576 -21.8341 -21.8341 -21.8066 -21.8066 -21.7853 -21.7853 -21.5716 -21.5716 -21.4766 -21.4766 1.1594 1.1594 1.1611 1.1611 1.1670 1.1670 1.1678 1.1678 1.6081 1.6081 1.6144 1.6144 1.6176 1.6176 1.6211 1.6211 1.6277 1.6277 1.6335 1.6335 7.7000 7.7000 8.4904 8.4904 11.3982 11.3982 11.6541 11.6541 12.6376 12.6376 12.8567 12.8567 13.4219 13.4219 13.4446 13.4446 13.8145 13.8145 14.0329 14.0329 14.1300 14.1300 14.2204 14.2204 14.3001 14.3001 14.6264 14.6264 14.7759 14.7759 15.0997 15.0997 15.1581 15.1581 15.2806 15.2806 15.4052 15.4052 15.5187 15.5187 16.4373 16.4373 16.8163 16.8163 16.9820 16.9820 17.0536 17.0536 17.0885 17.0885 17.4321 17.4321 17.6061 17.6061 17.6872 17.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 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 ( 4230 PWs) bands (ev): -48.4235 -48.4235 -48.3717 -48.3717 -48.3479 -48.3479 -48.3060 -48.3060 -48.2929 -48.2929 -48.2356 -48.2356 -23.0104 -23.0104 -22.8189 -22.8189 -22.7944 -22.7944 -22.7374 -22.7374 -22.6961 -22.6961 -22.6608 -22.6608 -22.1507 -22.1507 -22.0372 -22.0372 -22.0167 -22.0167 -21.9867 -21.9867 -21.9656 -21.9656 -21.9230 -21.9230 -21.8668 -21.8668 -21.8508 -21.8508 -21.8118 -21.8118 -21.7899 -21.7899 -21.7658 -21.7658 -21.4772 -21.4772 1.1572 1.1572 1.1598 1.1598 1.1662 1.1662 1.1672 1.1672 1.6040 1.6040 1.6143 1.6143 1.6174 1.6174 1.6189 1.6189 1.6282 1.6282 1.6317 1.6317 8.2330 8.2330 8.6094 8.6094 10.8986 10.8986 11.0902 11.0902 13.0203 13.0203 13.2572 13.2572 13.4198 13.4198 13.5164 13.5164 13.8036 13.8036 13.9856 13.9856 14.0382 14.0382 14.1580 14.1580 14.2317 14.2317 14.6080 14.6080 15.2208 15.2208 15.4610 15.4610 15.5387 15.5387 15.5526 15.5526 15.5898 15.5898 15.7979 15.7979 16.1732 16.1732 16.3619 16.3619 16.5192 16.5192 16.7443 16.7443 16.7804 16.7804 16.8898 16.8898 17.3528 17.3528 17.3627 17.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8613 0.8613 0.0202 0.0202 0.0074 0.0074 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4232 PWs) bands (ev): -48.4325 -48.4325 -48.3916 -48.3916 -48.3916 -48.3916 -48.2548 -48.2548 -48.2548 -48.2548 -48.2509 -48.2509 -22.9546 -22.9546 -22.9498 -22.9498 -22.9169 -22.9169 -22.7313 -22.7313 -22.7199 -22.7199 -22.5993 -22.5993 -22.1454 -22.1454 -22.1195 -22.1195 -22.1045 -22.1045 -22.0436 -22.0436 -21.9366 -21.9366 -21.9183 -21.9183 -21.8513 -21.8513 -21.8248 -21.8248 -21.8075 -21.8075 -21.5840 -21.5840 -21.5708 -21.5708 -21.5592 -21.5592 1.1610 1.1610 1.1621 1.1621 1.1666 1.1666 1.1672 1.1672 1.6122 1.6122 1.6132 1.6132 1.6179 1.6179 1.6209 1.6209 1.6238 1.6238 1.6372 1.6372 7.2646 7.2646 8.8788 8.8788 11.9837 11.9837 11.9990 11.9990 12.1476 12.1476 12.9992 12.9992 13.0232 13.0232 13.5944 13.5944 13.6015 13.6015 13.6061 13.6061 13.7996 13.7996 14.2190 14.2190 14.2536 14.2536 14.2585 14.2585 14.7642 14.7642 15.2425 15.2425 15.2433 15.2433 15.3069 15.3069 15.4644 15.4644 15.4702 15.4702 16.6810 16.6810 16.6906 16.6906 17.3172 17.3172 17.3496 17.3496 17.3627 17.3627 17.7450 17.7451 17.8344 17.8345 17.8562 17.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8289 0.8289 0.7597 0.7597 0.0000 0.0000 0.0000 0.0000 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 ( 4234 PWs) bands (ev): -48.4151 -48.4151 -48.4012 -48.4012 -48.3542 -48.3542 -48.2998 -48.2998 -48.2540 -48.2540 -48.2529 -48.2529 -22.9478 -22.9478 -22.9369 -22.9369 -22.8079 -22.8079 -22.7418 -22.7418 -22.6930 -22.6930 -22.6376 -22.6376 -22.1433 -22.1433 -22.1017 -22.1017 -22.0405 -22.0405 -21.9925 -21.9925 -21.9730 -21.9730 -21.9000 -21.9000 -21.8680 -21.8680 -21.8307 -21.8307 -21.8109 -21.8109 -21.7855 -21.7855 -21.5817 -21.5817 -21.5610 -21.5610 1.1595 1.1595 1.1611 1.1611 1.1653 1.1653 1.1664 1.1664 1.6085 1.6085 1.6130 1.6130 1.6173 1.6173 1.6211 1.6211 1.6261 1.6261 1.6310 1.6310 7.9046 7.9046 8.5972 8.5972 11.4342 11.4342 11.6111 11.6111 12.3949 12.3949 12.7899 12.7899 13.3527 13.3527 13.6401 13.6401 13.8624 13.8624 13.9086 13.9086 14.1866 14.1866 14.3386 14.3386 14.3654 14.3654 14.7929 14.7929 14.8508 14.8508 14.9412 14.9412 15.2738 15.2738 15.3261 15.3261 15.5279 15.5279 15.5448 15.5448 16.2786 16.2786 16.4758 16.4758 16.8001 16.8001 16.8632 16.8632 17.3554 17.3554 17.4239 17.4239 17.5577 17.5577 17.6081 17.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0436 0.0436 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 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 ( 4248 PWs) bands (ev): -48.4062 -48.4062 -48.3687 -48.3687 -48.3498 -48.3498 -48.3052 -48.3052 -48.2947 -48.2947 -48.2537 -48.2537 -22.9434 -22.9434 -22.8155 -22.8155 -22.7958 -22.7958 -22.7350 -22.7350 -22.6995 -22.6995 -22.6673 -22.6673 -22.1339 -22.1339 -22.0357 -22.0357 -22.0086 -22.0086 -21.9810 -21.9810 -21.9653 -21.9653 -21.9131 -21.9131 -21.8786 -21.8786 -21.8414 -21.8414 -21.8205 -21.8205 -21.7985 -21.7985 -21.7666 -21.7666 -21.5706 -21.5706 1.1580 1.1580 1.1601 1.1601 1.1641 1.1641 1.1650 1.1650 1.6063 1.6063 1.6129 1.6129 1.6171 1.6171 1.6187 1.6187 1.6257 1.6257 1.6276 1.6276 8.3937 8.3937 8.7118 8.7118 11.1629 11.1629 11.2789 11.2789 12.5429 12.5429 12.9319 12.9319 13.2830 13.2830 13.7283 13.7283 13.9450 13.9450 13.9510 13.9510 14.0650 14.0650 14.3986 14.3986 14.4094 14.4094 14.6562 14.6562 15.2146 15.2146 15.3074 15.3074 15.4299 15.4299 15.5799 15.5799 15.5955 15.5955 15.7103 15.7103 16.0028 16.0028 16.0888 16.0888 16.4298 16.4298 16.5965 16.5965 17.0136 17.0136 17.2312 17.2312 17.2986 17.2986 17.4526 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4224 PWs) bands (ev): -48.3664 -48.3664 -48.3553 -48.3553 -48.3553 -48.3553 -48.3026 -48.3026 -48.3026 -48.3026 -48.2969 -48.2969 -22.8102 -22.8102 -22.8071 -22.8071 -22.7961 -22.7961 -22.7288 -22.7288 -22.7135 -22.7135 -22.6920 -22.6920 -22.0775 -22.0775 -22.0150 -22.0150 -21.9849 -21.9849 -21.9729 -21.9729 -21.9620 -21.9620 -21.8974 -21.8974 -21.8876 -21.8876 -21.8460 -21.8460 -21.8375 -21.8375 -21.8236 -21.8236 -21.7752 -21.7752 -21.7597 -21.7597 1.1595 1.1595 1.1597 1.1597 1.1617 1.1617 1.1618 1.1618 1.6108 1.6108 1.6111 1.6111 1.6162 1.6162 1.6175 1.6175 1.6209 1.6209 1.6230 1.6230 8.7359 8.7359 8.8698 8.8698 11.5719 11.5719 11.8737 11.8737 11.8877 11.8877 12.7339 12.7339 12.7546 12.7546 13.2421 13.2421 14.1888 14.1888 14.2672 14.2672 14.2692 14.2692 14.6734 14.6734 14.6835 14.6835 14.6870 14.6870 15.2009 15.2009 15.2076 15.2076 15.5116 15.5116 15.5776 15.5776 15.6150 15.6150 15.6225 15.6225 15.8409 15.8409 15.8512 15.8512 16.1685 16.1685 16.1686 16.1686 17.2668 17.2668 17.2711 17.2711 17.3194 17.3194 17.3894 17.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4228 PWs) bands (ev): -48.4281 -48.4281 -48.4069 -48.4069 -48.3532 -48.3532 -48.2994 -48.2994 -48.2533 -48.2533 -48.2356 -48.2356 -23.0095 -23.0095 -22.9414 -22.9414 -22.8098 -22.8098 -22.7471 -22.7471 -22.6900 -22.6900 -22.6283 -22.6283 -22.1501 -22.1501 -22.1139 -22.1139 -22.0516 -22.0516 -21.9951 -21.9951 -21.9805 -21.9805 -21.8945 -21.8945 -21.8576 -21.8576 -21.8341 -21.8341 -21.8066 -21.8066 -21.7853 -21.7853 -21.5716 -21.5716 -21.4766 -21.4766 1.1593 1.1593 1.1612 1.1612 1.1669 1.1669 1.1679 1.1679 1.6081 1.6081 1.6146 1.6146 1.6174 1.6174 1.6211 1.6211 1.6277 1.6277 1.6335 1.6335 7.7000 7.7000 8.4904 8.4904 11.3982 11.3982 11.6541 11.6541 12.6375 12.6375 12.8568 12.8568 13.4218 13.4218 13.4447 13.4447 13.8145 13.8145 14.0328 14.0328 14.1300 14.1300 14.2204 14.2204 14.3001 14.3001 14.6264 14.6264 14.7758 14.7758 15.0998 15.0998 15.1581 15.1581 15.2806 15.2806 15.4052 15.4052 15.5188 15.5188 16.4373 16.4373 16.8163 16.8163 16.9820 16.9820 17.0536 17.0536 17.0885 17.0885 17.4321 17.4321 17.6061 17.6061 17.6872 17.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 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 15.4859 ev ! total energy = -1215.34614398 Ry Harris-Foulkes estimate = -1215.34614397 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -437.35186816 Ry hartree contribution = 287.54497884 Ry xc contribution = -209.21630507 Ry ewald contribution = -856.32219670 Ry smearing contrib. (-TS) = -0.00075290 Ry convergence has been achieved in 8 iterations Writing output data file V3Ga.save init_run : 6.36s CPU 3.43s WALL ( 1 calls) electrons : 119.77s CPU 81.63s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 2.65s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 94.90s CPU 68.27s WALL ( 9 calls) sum_band : 19.37s CPU 10.46s WALL ( 9 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 9 calls) v_h : 0.04s CPU 0.02s WALL ( 9 calls) v_xc : 0.37s CPU 0.20s WALL ( 9 calls) newd : 4.98s CPU 2.59s WALL ( 9 calls) mix_rho : 0.22s CPU 0.13s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.05s WALL ( 209 calls) cegterg : 93.76s CPU 67.64s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.17s CPU 1.61s WALL ( 99 calls) addusdens : 1.56s CPU 0.99s WALL ( 9 calls) Called by *egterg: h_psi : 59.88s CPU 37.78s WALL ( 514 calls) s_psi : 4.38s CPU 2.74s WALL ( 514 calls) g_psi : 0.02s CPU 0.02s WALL ( 404 calls) cdiaghg : 27.60s CPU 24.64s WALL ( 492 calls) cegterg:over : 2.77s CPU 2.30s WALL ( 404 calls) cegterg:upda : 1.45s CPU 1.04s WALL ( 404 calls) cegterg:last : 0.36s CPU 0.35s WALL ( 101 calls) cdiaghg:chol : 1.02s CPU 0.96s WALL ( 492 calls) cdiaghg:inve : 0.82s CPU 0.71s WALL ( 492 calls) cdiaghg:para : 1.85s CPU 1.77s WALL ( 984 calls) Called by h_psi: h_psi:vloc : 52.26s CPU 32.94s WALL ( 514 calls) h_psi:vnl : 7.60s CPU 4.81s WALL ( 514 calls) add_vuspsi : 4.53s CPU 2.80s WALL ( 514 calls) General routines calbec : 4.47s CPU 2.70s WALL ( 613 calls) fft : 1.41s CPU 0.76s WALL ( 273 calls) ffts : 0.19s CPU 0.10s WALL ( 72 calls) fftw : 62.17s CPU 38.00s WALL ( 169252 calls) interpolate : 0.52s CPU 0.27s WALL ( 72 calls) Parallel routines fft_scatter : 48.03s CPU 29.27s WALL ( 169597 calls) PWSCF : 2m11.48s CPU 1m31.72s WALL This run was terminated on: 2:48:26 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=