Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:41 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 123 36 10 6201 997 152 Max 124 37 11 6206 1021 155 Sum 4461 1321 373 223327 36257 5497 bravais-lattice index = 14 lattice parameter (alat) = 9.3088 a.u. unit-cell volume = 806.6400 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 9.308790 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Al 3.00 26.98150 Al( 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: 223327 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 36257 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 254, 100) NL pseudopotentials 0.53 Mb ( 127, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6203) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 254, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99002, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 4.7 total cpu time spent up to now is 11.2 secs total energy = -883.18309725 Ry Harris-Foulkes estimate = -883.46887056 Ry estimated scf accuracy < 0.41405296 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 4.1 total cpu time spent up to now is 16.4 secs total energy = -883.17106403 Ry Harris-Foulkes estimate = -883.54477897 Ry estimated scf accuracy < 0.86387829 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 3.8 total cpu time spent up to now is 20.7 secs total energy = -883.35564977 Ry Harris-Foulkes estimate = -883.36575672 Ry estimated scf accuracy < 0.02801824 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24.5 secs total energy = -883.36076737 Ry Harris-Foulkes estimate = -883.36093661 Ry estimated scf accuracy < 0.00073821 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.79E-07, avg # of iterations = 8.0 total cpu time spent up to now is 32.1 secs total energy = -883.36134577 Ry Harris-Foulkes estimate = -883.36137353 Ry estimated scf accuracy < 0.00008575 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.2 total cpu time spent up to now is 36.2 secs total energy = -883.36136099 Ry Harris-Foulkes estimate = -883.36136054 Ry estimated scf accuracy < 0.00000039 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 5.3 total cpu time spent up to now is 42.5 secs total energy = -883.36136191 Ry Harris-Foulkes estimate = -883.36136203 Ry estimated scf accuracy < 0.00000076 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 2.7 total cpu time spent up to now is 46.1 secs total energy = -883.36136195 Ry Harris-Foulkes estimate = -883.36136200 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 total cpu time spent up to now is 50.4 secs total energy = -883.36136200 Ry Harris-Foulkes estimate = -883.36136199 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.5 total cpu time spent up to now is 54.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -50.8402 -50.8402 -50.7988 -50.7988 -50.7988 -50.7988 -50.6663 -50.6663 -50.6663 -50.6663 -50.6663 -50.6663 -25.3383 -25.3383 -25.3383 -25.3383 -25.3032 -25.3032 -25.1218 -25.1218 -25.1218 -25.1218 -24.9841 -24.9841 -24.5177 -24.5177 -24.5177 -24.5177 -24.5132 -24.5132 -24.4536 -24.4536 -24.3104 -24.3104 -24.3104 -24.3104 -24.2530 -24.2530 -24.2530 -24.2530 -24.2134 -24.2134 -23.9461 -23.9461 -23.9429 -23.9429 -23.9429 -23.9429 5.1737 5.1737 8.2087 8.2087 10.5884 10.5884 10.5884 10.5884 10.5986 10.5986 10.7367 10.7367 10.7367 10.7367 11.1163 11.1163 11.1163 11.1163 11.1225 11.1225 11.5519 11.5519 11.5519 11.5519 11.5573 11.5573 11.6206 11.6206 12.3864 12.3864 12.6770 12.6770 12.6811 12.6811 12.6811 12.6811 13.0968 13.0968 13.0968 13.0968 14.7722 14.7722 14.7932 14.7932 14.7932 14.7932 15.3010 15.3010 15.3010 15.3010 15.5108 15.5108 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 0.5200 0.5200 0.5200 0.5200 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 ( 4545 PWs) bands (ev): -50.8337 -50.8337 -50.8017 -50.8017 -50.7889 -50.7889 -50.6802 -50.6802 -50.6664 -50.6664 -50.6664 -50.6664 -25.3368 -25.3368 -25.3230 -25.3230 -25.2743 -25.2743 -25.1242 -25.1242 -25.1123 -25.1123 -24.9956 -24.9956 -24.5165 -24.5165 -24.5148 -24.5148 -24.4935 -24.4935 -24.4373 -24.4373 -24.3296 -24.3296 -24.3026 -24.3026 -24.2518 -24.2518 -24.2489 -24.2489 -24.2191 -24.2191 -24.0201 -24.0201 -23.9453 -23.9453 -23.9433 -23.9433 5.4361 5.4361 7.9775 7.9775 10.0257 10.0257 10.4471 10.4471 10.6034 10.6034 10.6091 10.6091 11.1424 11.1424 11.1860 11.1860 11.1884 11.1884 11.3502 11.3502 11.6065 11.6065 11.6066 11.6066 11.6913 11.6913 11.8064 11.8064 12.4326 12.4326 12.6787 12.6787 12.7647 12.7647 12.7649 12.7649 13.1314 13.1314 13.1938 13.1938 14.5005 14.5005 14.7047 14.7047 14.7135 14.7135 15.1085 15.1085 15.1710 15.1710 15.3920 15.3920 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 0.0789 0.0789 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4520 PWs) bands (ev): -50.8211 -50.8211 -50.8097 -50.8097 -50.7582 -50.7582 -50.7159 -50.7159 -50.6664 -50.6664 -50.6664 -50.6664 -25.3323 -25.3323 -25.3259 -25.3259 -25.1872 -25.1872 -25.1382 -25.1382 -25.0809 -25.0809 -25.0307 -25.0307 -24.5145 -24.5145 -24.5139 -24.5139 -24.4275 -24.4275 -24.3739 -24.3739 -24.3720 -24.3720 -24.2814 -24.2814 -24.2658 -24.2658 -24.2392 -24.2392 -24.2291 -24.2291 -24.1985 -24.1985 -23.9454 -23.9454 -23.9445 -23.9445 6.1718 6.1718 7.1823 7.1823 9.6678 9.6678 9.9168 9.9168 10.5946 10.5946 10.5966 10.5966 11.2974 11.2974 11.2976 11.2976 11.7841 11.7841 11.8492 11.8492 11.8962 11.8962 11.8991 11.8991 12.0470 12.0470 12.2549 12.2549 12.5431 12.5431 12.6431 12.6431 12.6615 12.6615 12.6643 12.6643 12.9743 12.9743 12.9961 12.9961 14.0303 14.0303 14.5486 14.5486 14.6772 14.6772 14.6800 14.6800 14.9464 14.9464 14.9895 14.9895 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 0.9994 0.9994 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 ( 4533 PWs) bands (ev): -50.8270 -50.8270 -50.7972 -50.7972 -50.7864 -50.7864 -50.6815 -50.6815 -50.6790 -50.6790 -50.6664 -50.6664 -25.3305 -25.3305 -25.2887 -25.2887 -25.2681 -25.2681 -25.1212 -25.1212 -25.1095 -25.1095 -25.0063 -25.0063 -24.5188 -24.5188 -24.4929 -24.4929 -24.4871 -24.4871 -24.4250 -24.4250 -24.3317 -24.3317 -24.3097 -24.3097 -24.2520 -24.2520 -24.2473 -24.2473 -24.2220 -24.2220 -24.0232 -24.0232 -24.0179 -24.0179 -23.9444 -23.9444 5.6916 5.6916 7.9016 7.9016 9.6612 9.6612 10.3749 10.3749 10.4716 10.4716 10.6714 10.6714 11.0421 11.0421 11.2482 11.2482 11.3269 11.3269 11.5180 11.5180 11.6097 11.6097 11.8195 11.8195 11.8429 11.8429 11.9226 11.9226 12.4411 12.4411 12.7668 12.7668 12.7961 12.7961 12.8593 12.8593 13.1399 13.1399 13.2041 13.2041 14.2915 14.2915 14.5454 14.5454 14.6860 14.6860 14.8985 14.8985 15.1401 15.1401 15.2018 15.2018 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 0.0437 0.0437 0.0004 0.0004 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 ( 4531 PWs) bands (ev): -50.8165 -50.8165 -50.8002 -50.8002 -50.7587 -50.7587 -50.7163 -50.7163 -50.6802 -50.6802 -50.6664 -50.6664 -25.3299 -25.3299 -25.2805 -25.2805 -25.1853 -25.1853 -25.1335 -25.1335 -25.0845 -25.0845 -25.0390 -25.0390 -24.5192 -24.5192 -24.4855 -24.4855 -24.4180 -24.4180 -24.3736 -24.3736 -24.3641 -24.3641 -24.2961 -24.2961 -24.2654 -24.2654 -24.2460 -24.2460 -24.2251 -24.2251 -24.1967 -24.1967 -24.0211 -24.0211 -23.9447 -23.9447 6.4024 6.4024 7.3379 7.3379 9.3864 9.3864 9.7670 9.7670 10.4888 10.4888 10.7436 10.7436 11.2447 11.2447 11.3455 11.3455 11.6739 11.6739 11.8163 11.8163 11.9374 11.9374 12.0233 12.0233 12.0881 12.0881 12.3042 12.3042 12.4076 12.4076 12.7793 12.7793 12.8060 12.8060 12.9166 12.9166 13.0483 13.0483 13.0849 13.0849 13.9595 13.9595 14.3607 14.3607 14.4495 14.4495 14.5816 14.5816 14.6037 14.6037 14.9015 14.9015 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 0.9745 0.9745 0.7227 0.7227 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 ( 4532 PWs) bands (ev): -50.8132 -50.8132 -50.7720 -50.7720 -50.7545 -50.7545 -50.7211 -50.7211 -50.7115 -50.7115 -50.6664 -50.6664 -25.3306 -25.3306 -25.1930 -25.1930 -25.1727 -25.1727 -25.1281 -25.1281 -25.0911 -25.0911 -25.0646 -25.0646 -24.5195 -24.5195 -24.4066 -24.4066 -24.3893 -24.3893 -24.3688 -24.3688 -24.3513 -24.3513 -24.3177 -24.3177 -24.2737 -24.2737 -24.2562 -24.2562 -24.2247 -24.2247 -24.2036 -24.2036 -24.1830 -24.1830 -23.9452 -23.9452 7.0146 7.0146 7.5400 7.5400 8.8216 8.8216 9.1451 9.1451 10.8196 10.8196 11.0841 11.0841 11.1076 11.1076 11.4459 11.4459 11.6832 11.6832 11.7015 11.7015 11.8635 11.8635 11.9388 11.9388 11.9731 11.9731 12.3552 12.3552 12.8014 12.8014 13.0946 13.0946 13.1311 13.1311 13.2134 13.2134 13.2253 13.2253 13.3237 13.3237 13.7032 13.7032 13.9162 13.9162 14.1035 14.1035 14.2804 14.2804 14.3053 14.3053 14.4629 14.4629 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 0.5610 0.5610 0.0804 0.0804 0.0002 0.0002 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 k = 0.2000 0.2000 0.2000 ( 4533 PWs) bands (ev): -50.8191 -50.8191 -50.7890 -50.7890 -50.7890 -50.7890 -50.6813 -50.6813 -50.6813 -50.6813 -50.6784 -50.6784 -25.2888 -25.2888 -25.2863 -25.2863 -25.2650 -25.2650 -25.1167 -25.1167 -25.1093 -25.1093 -25.0162 -25.0162 -24.5094 -24.5094 -24.4834 -24.4834 -24.4791 -24.4791 -24.4147 -24.4147 -24.3302 -24.3302 -24.3157 -24.3157 -24.2605 -24.2605 -24.2400 -24.2400 -24.2261 -24.2261 -24.0313 -24.0313 -24.0197 -24.0197 -24.0112 -24.0112 5.9400 5.9400 7.8823 7.8823 9.8309 9.8309 9.8417 9.8417 10.2736 10.2736 10.8618 10.8618 10.8630 10.8630 11.4477 11.4477 11.4525 11.4525 11.5015 11.5015 11.6268 11.6268 12.0084 12.0084 12.0098 12.0098 12.0218 12.0218 12.5028 12.5028 12.8307 12.8307 12.8313 12.8313 12.9044 12.9044 13.1187 13.1187 13.1202 13.1202 14.1852 14.1852 14.1938 14.1938 14.8092 14.8092 14.8246 14.8246 14.8654 14.8654 15.1713 15.1713 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 0.1790 0.1790 0.1625 0.1625 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 ( 4516 PWs) bands (ev): -50.8061 -50.8061 -50.7959 -50.7959 -50.7593 -50.7593 -50.7166 -50.7166 -50.6807 -50.6807 -50.6799 -50.6799 -25.2846 -25.2846 -25.2775 -25.2775 -25.1839 -25.1839 -25.1295 -25.1295 -25.0880 -25.0880 -25.0467 -25.0467 -24.5063 -24.5063 -24.4747 -24.4747 -24.4096 -24.4096 -24.3719 -24.3719 -24.3583 -24.3583 -24.3004 -24.3004 -24.2735 -24.2735 -24.2431 -24.2431 -24.2288 -24.2288 -24.1971 -24.1971 -24.0292 -24.0292 -24.0123 -24.0123 6.6247 6.6247 7.4808 7.4808 9.4023 9.4023 9.7285 9.7285 10.2359 10.2359 10.6247 10.6247 11.1910 11.1910 11.4757 11.4757 11.6920 11.6920 11.7235 11.7235 11.9751 11.9751 12.1272 12.1272 12.1354 12.1354 12.4447 12.4447 12.4957 12.4957 12.6308 12.6308 12.9339 12.9339 12.9756 12.9756 13.0894 13.0894 13.1438 13.1438 13.8335 13.8335 14.0178 14.0178 14.3018 14.3018 14.3191 14.3191 14.8631 14.8631 14.9249 14.9249 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 0.9999 0.9999 0.6513 0.6513 0.0332 0.0332 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 ( 4530 PWs) bands (ev): -50.7996 -50.7996 -50.7699 -50.7699 -50.7559 -50.7559 -50.7205 -50.7205 -50.7128 -50.7128 -50.6805 -50.6805 -25.2817 -25.2817 -25.1900 -25.1900 -25.1739 -25.1739 -25.1257 -25.1257 -25.0956 -25.0956 -25.0704 -25.0704 -24.4973 -24.4973 -24.4054 -24.4054 -24.3840 -24.3840 -24.3640 -24.3640 -24.3516 -24.3516 -24.3097 -24.3097 -24.2819 -24.2819 -24.2509 -24.2509 -24.2330 -24.2330 -24.2094 -24.2094 -24.1824 -24.1824 -24.0201 -24.0201 7.2035 7.2035 7.6632 7.6632 9.0624 9.0624 9.3056 9.3056 10.3657 10.3657 10.7375 10.7375 11.0720 11.0720 11.4873 11.4873 11.7430 11.7430 11.7810 11.7810 11.8642 11.8642 12.1213 12.1213 12.1845 12.1845 12.3971 12.3971 12.8194 12.8194 12.9223 12.9223 13.0887 13.0887 13.1707 13.1707 13.2177 13.2177 13.2872 13.2872 13.5563 13.5563 13.6497 13.6497 13.9421 13.9421 14.0673 14.0673 14.5494 14.5494 14.7605 14.7605 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 0.6635 0.6635 0.0047 0.0047 0.0002 0.0002 0.0000 0.0000 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 ( 4530 PWs) bands (ev): -50.7682 -50.7682 -50.7601 -50.7601 -50.7600 -50.7600 -50.7186 -50.7186 -50.7186 -50.7186 -50.7144 -50.7144 -25.1857 -25.1857 -25.1814 -25.1814 -25.1749 -25.1749 -25.1199 -25.1199 -25.1101 -25.1101 -25.0922 -25.0922 -24.4349 -24.4349 -24.3871 -24.3871 -24.3665 -24.3665 -24.3571 -24.3571 -24.3495 -24.3495 -24.2966 -24.2966 -24.2887 -24.2887 -24.2528 -24.2528 -24.2497 -24.2497 -24.2285 -24.2285 -24.1879 -24.1879 -24.1752 -24.1752 7.6492 7.6492 7.8653 7.8653 9.5168 9.5168 9.7033 9.7033 9.7139 9.7139 10.5232 10.5232 10.5284 10.5284 10.9915 10.9915 12.0024 12.0024 12.0427 12.0427 12.0490 12.0490 12.4076 12.4076 12.4132 12.4132 12.4505 12.4505 12.8363 12.8363 12.8437 12.8437 13.1102 13.1102 13.1852 13.1852 13.1967 13.1967 13.2091 13.2091 13.3508 13.3508 13.3625 13.3625 13.6616 13.6616 13.6652 13.6652 14.7755 14.7755 14.7828 14.7828 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 0.2880 0.2880 0.0016 0.0016 0.0007 0.0007 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 k = 0.0000 0.4000 0.2000 ( 4531 PWs) bands (ev): -50.8165 -50.8165 -50.8002 -50.8002 -50.7587 -50.7587 -50.7163 -50.7163 -50.6802 -50.6802 -50.6664 -50.6664 -25.3299 -25.3299 -25.2805 -25.2805 -25.1853 -25.1853 -25.1335 -25.1335 -25.0845 -25.0845 -25.0390 -25.0390 -24.5192 -24.5192 -24.4855 -24.4855 -24.4180 -24.4180 -24.3736 -24.3736 -24.3641 -24.3641 -24.2961 -24.2961 -24.2654 -24.2654 -24.2460 -24.2460 -24.2251 -24.2251 -24.1967 -24.1967 -24.0211 -24.0211 -23.9447 -23.9447 6.4024 6.4024 7.3379 7.3379 9.3864 9.3864 9.7670 9.7670 10.4888 10.4888 10.7435 10.7435 11.2448 11.2448 11.3455 11.3455 11.6739 11.6739 11.8163 11.8163 11.9373 11.9373 12.0234 12.0234 12.0881 12.0881 12.3042 12.3042 12.4076 12.4076 12.7793 12.7793 12.8060 12.8060 12.9167 12.9167 13.0483 13.0483 13.0849 13.0849 13.9595 13.9595 14.3607 14.3607 14.4495 14.4495 14.5816 14.5816 14.6037 14.6037 14.9014 14.9015 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 0.9746 0.9746 0.7224 0.7224 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 13.0979 ev ! total energy = -883.36136200 Ry Harris-Foulkes estimate = -883.36136200 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -387.79843684 Ry hartree contribution = 224.72033376 Ry xc contribution = -126.92210299 Ry ewald contribution = -593.35985408 Ry smearing contrib. (-TS) = -0.00130185 Ry convergence has been achieved in 10 iterations Writing output data file AlV3.save init_run : 1.78s CPU 1.91s WALL ( 1 calls) electrons : 47.63s CPU 50.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.17s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.19s CPU 39.67s WALL ( 11 calls) sum_band : 6.29s CPU 7.42s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.12s WALL ( 11 calls) newd : 2.08s CPU 3.26s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 253 calls) cegterg : 37.92s CPU 38.35s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.12s WALL ( 121 calls) addusdens : 1.28s CPU 2.37s WALL ( 11 calls) Called by *egterg: h_psi : 20.34s CPU 20.59s WALL ( 635 calls) s_psi : 2.98s CPU 2.93s WALL ( 635 calls) g_psi : 0.04s CPU 0.04s WALL ( 503 calls) cdiaghg : 12.04s CPU 12.15s WALL ( 613 calls) cegterg:over : 1.31s CPU 1.35s WALL ( 503 calls) cegterg:upda : 1.02s CPU 1.11s WALL ( 503 calls) cegterg:last : 0.35s CPU 0.39s WALL ( 128 calls) cdiaghg:chol : 0.73s CPU 0.75s WALL ( 613 calls) cdiaghg:inve : 0.54s CPU 0.55s WALL ( 613 calls) cdiaghg:para : 0.93s CPU 0.99s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 15.94s CPU 16.21s WALL ( 635 calls) h_psi:vnl : 4.31s CPU 4.31s WALL ( 635 calls) add_vuspsi : 2.38s CPU 2.38s WALL ( 635 calls) General routines calbec : 2.57s CPU 2.57s WALL ( 756 calls) fft : 0.28s CPU 0.29s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 16.43s CPU 16.87s WALL ( 169800 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 5.56s CPU 5.67s WALL ( 170223 calls) PWSCF : 52.10s CPU 55.89s WALL This run was terminated on: 19:40:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=