Program PWSCF v.5.1.1 starts on 30Oct2015 at 18:20: 3 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 20 6 1211 483 80 Max 38 21 7 1218 501 85 Sum 1813 997 293 58269 23703 3887 bravais-lattice index = 14 lattice parameter (alat) = 8.4433 a.u. unit-cell volume = 601.9162 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.443296 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Al read from file: /home/autes/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. # 3 for Ga read from file: /home/autes/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 N 5.00 14.00670 N( 1.00) Al 3.00 26.98150 Al( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 58269 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 23703 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 136, 74) NL pseudopotentials 0.20 Mb ( 68, 192) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1218) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 136, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.43 Mb ( 192, 2, 74) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.98957, renormalised to 62.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 53.9 secs total energy = -600.01002794 Ry Harris-Foulkes estimate = -600.91819288 Ry estimated scf accuracy < 2.20529587 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs total energy = -600.29564942 Ry Harris-Foulkes estimate = -600.31848162 Ry estimated scf accuracy < 0.10185469 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.3 total cpu time spent up to now is 69.5 secs total energy = -600.30217751 Ry Harris-Foulkes estimate = -600.30462078 Ry estimated scf accuracy < 0.02593768 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 1.3 total cpu time spent up to now is 74.9 secs total energy = -600.30299547 Ry Harris-Foulkes estimate = -600.30299628 Ry estimated scf accuracy < 0.00089387 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 5.2 total cpu time spent up to now is 86.6 secs total energy = -600.30311304 Ry Harris-Foulkes estimate = -600.30313854 Ry estimated scf accuracy < 0.00008374 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.1 total cpu time spent up to now is 91.8 secs total energy = -600.30310512 Ry Harris-Foulkes estimate = -600.30311564 Ry estimated scf accuracy < 0.00002732 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -600.30310939 Ry Harris-Foulkes estimate = -600.30310913 Ry estimated scf accuracy < 0.00000216 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.1 total cpu time spent up to now is 106.5 secs total energy = -600.30310879 Ry Harris-Foulkes estimate = -600.30311128 Ry estimated scf accuracy < 0.00000396 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 2.8 total cpu time spent up to now is 113.6 secs total energy = -600.30310987 Ry Harris-Foulkes estimate = -600.30310990 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 120.0 secs total energy = -600.30310988 Ry Harris-Foulkes estimate = -600.30310989 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.8 total cpu time spent up to now is 127.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -6.6469 -6.6469 -5.4293 -5.4293 -5.3946 -5.3946 -5.3946 -5.3946 -4.2601 -4.2601 -4.2601 -4.2601 -4.2134 -4.2134 -3.9765 -3.9765 -3.9765 -3.9765 -3.9272 -3.9272 -3.7561 -3.7561 -3.7492 -3.7492 -3.7492 -3.7492 -3.7027 -3.7027 -3.6396 -3.6396 -3.6396 -3.6396 -2.3431 -2.3431 -2.2976 -2.2976 -2.2976 -2.2976 2.9885 2.9885 2.9885 2.9885 3.9592 3.9592 6.5745 6.5745 6.5745 6.5745 6.6154 6.6154 6.6438 6.6438 6.6478 6.6478 6.6478 6.6478 9.1269 9.1269 9.1423 9.1423 9.1423 9.1423 11.4620 11.4620 12.5058 12.5058 12.5058 12.5058 12.5189 12.5189 15.8176 15.8176 15.8176 15.8176 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 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 0.1667 ( 2958 PWs) bands (ev): -6.5363 -6.5363 -5.4513 -5.4513 -5.4234 -5.4234 -5.3825 -5.3825 -4.2645 -4.2645 -4.2393 -4.2393 -4.2058 -4.2058 -4.0263 -4.0263 -3.9701 -3.9701 -3.9013 -3.9013 -3.7689 -3.7689 -3.7665 -3.7665 -3.7274 -3.7274 -3.7147 -3.7147 -3.6513 -3.6513 -3.6452 -3.6452 -2.5993 -2.5993 -2.2814 -2.2814 -2.2272 -2.2272 3.0984 3.0984 3.2999 3.2999 4.1441 4.1441 6.2848 6.2848 6.3337 6.3337 6.3574 6.3574 6.4188 6.4188 6.7520 6.7520 6.7826 6.7826 8.3985 8.3985 8.9299 8.9299 8.9419 8.9419 12.2389 12.2389 12.8094 12.8094 13.0983 13.0983 13.1154 13.1154 16.0403 16.0403 16.2984 16.2984 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 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 0.3333 ( 2962 PWs) bands (ev): -6.2395 -6.2395 -5.5814 -5.5814 -5.4436 -5.4436 -5.3726 -5.3726 -4.2549 -4.2549 -4.2039 -4.2039 -4.1783 -4.1783 -4.0894 -4.0894 -3.9941 -3.9941 -3.8560 -3.8560 -3.7886 -3.7886 -3.7787 -3.7787 -3.7345 -3.7345 -3.6989 -3.6989 -3.6674 -3.6674 -3.6603 -3.6603 -3.1549 -3.1549 -2.1794 -2.1794 -2.1024 -2.1024 3.3782 3.3782 3.8291 3.8291 4.7905 4.7905 5.6873 5.6873 5.8560 5.8560 5.9044 5.9044 5.9331 5.9331 7.1409 7.1409 7.1705 7.1705 7.1795 7.1795 8.4156 8.4156 8.4330 8.4330 13.4499 13.4499 13.5699 13.5699 14.4425 14.4425 14.4553 14.4553 16.4946 16.4946 17.3669 17.3669 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 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 0.0000-0.5000 ( 2946 PWs) bands (ev): -5.9058 -5.9058 -5.8275 -5.8275 -5.4497 -5.4497 -5.3689 -5.3689 -4.2422 -4.2422 -4.2023 -4.2023 -4.1342 -4.1342 -4.0798 -4.0798 -4.0623 -4.0623 -3.8322 -3.8322 -3.7924 -3.7924 -3.7739 -3.7739 -3.7335 -3.7335 -3.6914 -3.6914 -3.6891 -3.6891 -3.5835 -3.5835 -3.5153 -3.5153 -2.1262 -2.1262 -2.0428 -2.0428 3.5751 3.5751 4.0799 4.0799 5.3412 5.3412 5.5188 5.5188 5.6485 5.6485 5.7023 5.7023 5.7124 5.7124 6.2285 6.2285 7.5906 7.5906 7.6087 7.6087 7.9189 7.9189 7.9240 7.9240 14.0815 14.0815 14.0816 14.0816 15.3344 15.3344 15.3372 15.3372 16.9293 16.9293 17.1053 17.1053 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 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 0.1667 0.1667 ( 2965 PWs) bands (ev): -6.4341 -6.4322 -5.4746 -5.4523 -5.4436 -5.4311 -5.4066 -5.3783 -4.2744 -4.2443 -4.2347 -4.2194 -4.2018 -4.1948 -4.0625 -4.0341 -4.0163 -3.9358 -3.8957 -3.8812 -3.7806 -3.7752 -3.7727 -3.7596 -3.7362 -3.7279 -3.7151 -3.7096 -3.6678 -3.6584 -3.6510 -3.6474 -2.5671 -2.5592 -2.4820 -2.4794 -2.2467 -2.1852 3.2741 3.2800 3.4422 3.4441 4.2330 4.2355 5.5500 5.5886 6.4172 6.4240 6.4824 6.4924 6.5480 6.5884 6.6535 6.6783 6.8624 6.8653 7.6655 7.6760 8.7060 8.7214 9.0755 9.0801 12.7012 12.7099 13.3551 13.3592 13.3865 13.3973 13.4573 13.4696 16.3809 16.3818 16.6042 16.6045 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 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 0.1667 0.3333 ( 2957 PWs) bands (ev): -6.1640 -6.1564 -5.5845 -5.5533 -5.4697 -5.4539 -5.4014 -5.3796 -4.2686 -4.2329 -4.2083 -4.2012 -4.1885 -4.1288 -4.1221 -4.0732 -4.0441 -3.9341 -3.8658 -3.8422 -3.7958 -3.7915 -3.7753 -3.7675 -3.7479 -3.7346 -3.7044 -3.6902 -3.6722 -3.6706 -3.6573 -3.6476 -3.0992 -3.0321 -2.3886 -2.3137 -2.1974 -2.1203 3.4535 3.4592 3.8005 3.8034 4.6093 4.6185 5.0275 5.0627 5.7866 5.8153 6.3838 6.4145 6.6042 6.6099 6.7912 6.8204 6.8780 6.8937 7.2339 7.2637 8.1548 8.1735 8.7194 8.7357 13.7209 13.7357 14.0430 14.0594 14.5023 14.5098 14.6787 14.6892 16.7979 16.8016 17.3993 17.4004 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 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 0.1667-0.5000 ( 2948 PWs) bands (ev): -5.8765 -5.8565 -5.7878 -5.7726 -5.4687 -5.4661 -5.3914 -5.3847 -4.2580 -4.2253 -4.2152 -4.2037 -4.1572 -4.1288 -4.0989 -4.0914 -4.0153 -3.9742 -3.8416 -3.8275 -3.8010 -3.7857 -3.7747 -3.7666 -3.7595 -3.7414 -3.7048 -3.6974 -3.6763 -3.6747 -3.5734 -3.5252 -3.4641 -3.4128 -2.2599 -2.2488 -2.1591 -2.1283 3.5174 3.5240 3.8960 3.9042 5.0720 5.0995 5.2268 5.2305 5.2398 5.2612 5.7538 5.7613 6.5305 6.5554 6.5935 6.6080 7.3280 7.3336 7.6119 7.6204 7.8981 7.9236 8.1185 8.1372 14.3984 14.4118 14.4553 14.4788 15.4658 15.4716 15.4888 15.4941 17.1122 17.1200 17.2502 17.2528 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 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 0.3333 0.3333 ( 2974 PWs) bands (ev): -5.9691 -5.9484 -5.5724 -5.5568 -5.5214 -5.4811 -5.4748 -5.4047 -4.2658 -4.2268 -4.2054 -4.2027 -4.1810 -4.1636 -4.0788 -4.0730 -4.0029 -3.8993 -3.8610 -3.8364 -3.8070 -3.8014 -3.7702 -3.7675 -3.7608 -3.7234 -3.7009 -3.6832 -3.6822 -3.6757 -3.6320 -3.5405 -2.9031 -2.8938 -2.7651 -2.7565 -2.3050 -2.2118 3.5426 3.5532 3.7995 3.8014 4.2992 4.3153 4.9443 4.9646 5.5941 5.5993 6.1320 6.1333 6.2176 6.2215 7.3594 7.4019 7.4384 7.4613 7.4820 7.4843 7.5280 7.5501 8.8040 8.8117 14.4236 14.4412 14.9887 15.0006 15.2367 15.2370 15.2821 15.2957 17.1237 17.1379 17.3187 17.3197 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 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 0.3333-0.5000 ( 2974 PWs) bands (ev): -5.7855 -5.7528 -5.6801 -5.6548 -5.5295 -5.5141 -5.4454 -5.4426 -4.2578 -4.2287 -4.2191 -4.2005 -4.1815 -4.1567 -4.0862 -4.0766 -3.9196 -3.9145 -3.8480 -3.8405 -3.8122 -3.8062 -3.7772 -3.7666 -3.7588 -3.7166 -3.7096 -3.6916 -3.6833 -3.6587 -3.4674 -3.3610 -3.2575 -3.1691 -2.6451 -2.5997 -2.4301 -2.3655 3.5467 3.5530 3.7166 3.7279 4.5465 4.5518 4.8577 4.8625 5.4131 5.4248 5.5182 5.5321 6.6822 6.6927 6.9051 6.9194 7.5563 7.5732 7.6156 7.6211 8.2313 8.2503 8.3765 8.3965 15.1852 15.2019 15.3514 15.3783 15.8922 15.9027 15.9930 16.0073 16.8610 16.8611 17.0913 17.0960 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 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 = 0.0000-0.5000-0.5000 ( 2968 PWs) bands (ev): -5.6915 -5.6915 -5.5921 -5.5921 -5.5487 -5.5487 -5.5198 -5.5198 -4.2303 -4.2303 -4.2283 -4.2283 -4.1728 -4.1728 -4.0746 -4.0746 -3.8797 -3.8797 -3.8615 -3.8615 -3.8121 -3.8121 -3.7808 -3.7808 -3.7356 -3.7356 -3.7003 -3.7003 -3.6598 -3.6598 -3.1635 -3.1635 -2.9979 -2.9979 -2.9830 -2.9830 -2.6344 -2.6344 3.7737 3.7737 3.7780 3.7780 4.0513 4.0513 4.4695 4.4695 5.8497 5.8497 6.0822 6.0822 6.1008 6.1008 6.1651 6.1651 8.1591 8.1591 8.1950 8.1950 8.2055 8.2055 8.3418 8.3418 16.0458 16.0458 16.0467 16.0467 16.1015 16.1015 16.4719 16.4719 16.6275 16.6275 16.8539 16.8539 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 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 = 0.1667 0.1667 0.1667 ( 2995 PWs) bands (ev): -6.3381 -6.3381 -5.4795 -5.4795 -5.4532 -5.4285 -5.4285 -5.3880 -4.2810 -4.2229 -4.2165 -4.2165 -4.1908 -4.1908 -4.0960 -4.0339 -4.0339 -3.9284 -3.8794 -3.8794 -3.7815 -3.7815 -3.7782 -3.7520 -3.7520 -3.7150 -3.7150 -3.7060 -3.6846 -3.6626 -3.6520 -3.6520 -2.5242 -2.5242 -2.5081 -2.4326 -2.3882 -2.3882 3.4090 3.4129 3.4129 3.4153 4.2040 4.2040 5.8491 5.8821 5.8821 5.9007 5.9959 5.9959 6.9753 6.9811 6.9911 6.9911 6.9942 6.9942 7.0276 7.0276 8.8988 8.8988 8.9087 8.9161 12.9961 12.9961 13.6838 13.6962 13.6962 13.6981 13.7628 13.7628 16.7715 16.7721 16.7723 16.7723 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 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 = 0.1667 0.1667 0.3333 ( 2959 PWs) bands (ev): -6.0938 -6.0860 -5.5801 -5.5444 -5.4811 -5.4736 -5.4211 -5.3937 -4.2777 -4.2187 -4.2138 -4.2015 -4.1643 -4.1495 -4.1096 -4.0561 -4.0450 -3.9218 -3.8643 -3.8468 -3.7975 -3.7972 -3.7716 -3.7629 -3.7525 -3.7262 -3.7148 -3.6721 -3.6707 -3.6700 -3.6448 -3.6426 -3.0262 -2.9447 -2.4058 -2.3865 -2.2803 -2.2730 3.2967 3.3031 3.5867 3.5889 4.3052 4.3096 5.4975 5.5301 5.5961 5.6082 6.0340 6.0397 6.7873 6.8218 6.9813 7.0029 7.0282 7.0387 7.3435 7.3454 8.4640 8.4670 8.6042 8.6246 13.8188 13.8319 14.3354 14.3495 14.6832 14.6889 14.7882 14.7910 17.0050 17.0093 17.3210 17.3218 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 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 = 0.1667 0.1667-0.5000 ( 2952 PWs) bands (ev): -5.8468 -5.8206 -5.7510 -5.7338 -5.4864 -5.4807 -5.4189 -5.3951 -4.2674 -4.2287 -4.2185 -4.2064 -4.1722 -4.1198 -4.0789 -4.0673 -4.0055 -3.9404 -3.8424 -3.8363 -3.8037 -3.7983 -3.7750 -3.7697 -3.7493 -3.7309 -3.7223 -3.6767 -3.6753 -3.6740 -3.5359 -3.4762 -3.4055 -3.3276 -2.3493 -2.3294 -2.2161 -2.2094 3.2128 3.2211 3.5595 3.5652 4.7875 4.7925 5.0482 5.0548 5.4361 5.4720 5.7920 5.8077 6.8703 6.8964 6.9213 6.9349 7.7351 7.7428 7.7432 7.7622 7.8468 7.8793 8.0250 8.0256 14.5232 14.5382 14.6160 14.6391 15.6226 15.6302 15.6779 15.6840 17.1086 17.1145 17.1937 17.1963 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 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 = 0.1667 0.3333 0.3333 ( 2959 PWs) bands (ev): -5.9215 -5.9057 -5.5744 -5.5623 -5.5243 -5.4899 -5.4883 -5.4220 -4.2785 -4.2348 -4.2156 -4.2036 -4.1780 -4.1358 -4.0617 -4.0410 -3.9951 -3.9057 -3.8609 -3.8459 -3.8086 -3.8078 -3.7710 -3.7647 -3.7631 -3.7397 -3.6776 -3.6736 -3.6695 -3.6588 -3.5906 -3.5180 -2.8559 -2.8473 -2.7064 -2.7064 -2.3831 -2.2972 3.0871 3.0987 3.3761 3.3775 3.8504 3.8526 4.9159 4.9170 5.7484 5.7761 6.5530 6.5537 6.6118 6.6146 7.5040 7.5055 7.5283 7.5289 7.5819 7.5891 8.0501 8.0614 8.7198 8.7265 14.2670 14.2801 15.0957 15.1032 15.1737 15.1866 15.3878 15.3917 17.0380 17.0469 17.0701 17.0703 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 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 = 0.1667 0.3333-0.5000 ( 2978 PWs) bands (ev): -5.7696 -5.7385 -5.6618 -5.6412 -5.5366 -5.5237 -5.4761 -5.4442 -4.2707 -4.2437 -4.2368 -4.2103 -4.1734 -4.1258 -4.0490 -4.0358 -3.9385 -3.9090 -3.8503 -3.8477 -3.8158 -3.8132 -3.7838 -3.7678 -3.7588 -3.7398 -3.6790 -3.6749 -3.6691 -3.6507 -3.3885 -3.3101 -3.2016 -3.1057 -2.6433 -2.5958 -2.4271 -2.3765 3.0061 3.0149 3.2370 3.2427 3.9742 3.9769 4.2825 4.2846 6.0538 6.0840 6.2488 6.2599 7.2966 7.3065 7.4071 7.4203 7.6671 7.6775 7.7035 7.7140 8.2013 8.2206 8.3301 8.3473 14.9302 14.9471 15.0903 15.1112 16.0272 16.0348 16.2169 16.2306 16.3738 16.3789 16.7593 16.7631 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 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 = 0.1667-0.5000-0.5000 ( 2980 PWs) bands (ev): -5.6949 -5.6949 -5.5848 -5.5848 -5.5581 -5.5581 -5.5228 -5.5228 -4.2533 -4.2533 -4.2425 -4.2425 -4.1458 -4.1458 -4.0288 -4.0288 -3.9002 -3.9002 -3.8555 -3.8555 -3.8186 -3.8186 -3.7845 -3.7845 -3.7469 -3.7469 -3.6785 -3.6785 -3.6460 -3.6460 -3.0835 -3.0835 -2.9859 -2.9859 -2.9239 -2.9239 -2.5853 -2.5853 3.2193 3.2193 3.2262 3.2262 3.3642 3.3642 3.8773 3.8773 6.6477 6.6477 6.7709 6.7709 6.7842 6.7842 6.8457 6.8457 8.1854 8.1854 8.2074 8.2074 8.2178 8.2178 8.3571 8.3571 15.4956 15.4956 15.4989 15.4989 15.5535 15.5535 16.2644 16.2644 16.9186 16.9186 17.0587 17.0587 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 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 = 0.3333 0.3333 0.3333 ( 2983 PWs) bands (ev): -5.8050 -5.8050 -5.5827 -5.5827 -5.5330 -5.5183 -5.5183 -5.4627 -4.2859 -4.2433 -4.2433 -4.2414 -4.1504 -4.0647 -4.0647 -3.9672 -3.9672 -3.9223 -3.8555 -3.8555 -3.8190 -3.8190 -3.7761 -3.7671 -3.7671 -3.7596 -3.6595 -3.6479 -3.6479 -3.6451 -3.4004 -3.4004 -2.7703 -2.7703 -2.7473 -2.6507 -2.4660 -2.4660 2.7309 2.7398 2.7420 2.7420 3.2151 3.2151 4.0042 4.0042 6.9589 6.9802 6.9802 6.9981 7.1213 7.1213 7.7562 7.7622 7.7722 7.7722 7.8877 7.8877 8.4807 8.4807 8.4965 8.5038 14.1641 14.1641 15.1487 15.1617 15.1619 15.1619 15.7998 15.7998 16.9162 16.9259 16.9259 16.9341 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 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 = 0.3333 0.3333-0.5000 ( 2972 PWs) bands (ev): -5.7313 -5.7111 -5.6142 -5.6078 -5.5509 -5.5494 -5.5229 -5.4789 -4.2814 -4.2621 -4.2585 -4.2456 -4.1316 -4.0763 -4.0298 -3.9514 -3.9465 -3.9190 -3.8539 -3.8535 -3.8271 -3.8265 -3.7874 -3.7679 -3.7657 -3.7591 -3.6534 -3.6444 -3.6383 -3.6366 -3.1777 -3.1494 -3.0370 -2.9503 -2.7035 -2.6573 -2.4477 -2.4215 2.4675 2.4730 2.6585 2.6634 3.0770 3.0841 3.4862 3.4875 7.1229 7.1562 7.2171 7.2310 7.8644 7.8737 7.9366 7.9496 8.0276 8.0472 8.0944 8.1021 8.1595 8.1752 8.2430 8.2437 14.4983 14.5116 14.7243 14.7348 15.2758 15.2798 16.0439 16.0460 16.8133 16.8262 16.9697 16.9802 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 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 = 0.3333-0.5000-0.5000 ( 2980 PWs) bands (ev): -5.7017 -5.7017 -5.5764 -5.5764 -5.5664 -5.5664 -5.5330 -5.5330 -4.2749 -4.2749 -4.2653 -4.2653 -4.0892 -4.0892 -3.9883 -3.9883 -3.9122 -3.9122 -3.8537 -3.8537 -3.8353 -3.8353 -3.7821 -3.7821 -3.7622 -3.7622 -3.6408 -3.6408 -3.6252 -3.6252 -2.9507 -2.9507 -2.8862 -2.8862 -2.8266 -2.8266 -2.4807 -2.4807 2.4718 2.4718 2.4788 2.4788 2.5148 2.5148 3.1376 3.1376 7.7622 7.7622 7.7770 7.7770 7.8222 7.8222 7.8275 7.8275 8.2370 8.2370 8.2473 8.2473 8.2573 8.2573 8.3880 8.3880 14.5781 14.5781 14.5843 14.5843 14.5973 14.5973 15.7354 15.7354 17.4940 17.4940 17.6561 17.6564 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 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 =-0.5000-0.5000-0.5000 ( 3016 PWs) bands (ev): -5.7051 -5.7051 -5.5837 -5.5837 -5.5485 -5.5485 -5.5485 -5.5485 -4.2782 -4.2782 -4.2782 -4.2782 -4.0285 -4.0285 -4.0285 -4.0285 -3.8935 -3.8935 -3.8508 -3.8508 -3.8497 -3.8497 -3.7737 -3.7737 -3.7737 -3.7737 -3.6205 -3.6205 -3.6205 -3.6205 -2.9051 -2.9051 -2.7877 -2.7877 -2.7877 -2.7877 -2.4250 -2.4250 2.1713 2.1713 2.1713 2.1713 2.1827 2.1827 2.8462 2.8462 8.1732 8.1732 8.1732 8.1732 8.1790 8.1790 8.2687 8.2687 8.2687 8.2687 8.3900 8.3900 8.4103 8.4103 8.4103 8.4103 14.1432 14.1432 14.1432 14.1432 14.1503 14.1503 15.4373 15.4373 18.0729 18.0729 18.0730 18.0730 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 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 10.3582 ev ! total energy = -600.30310989 Ry Harris-Foulkes estimate = -600.30310989 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -304.70220334 Ry hartree contribution = 214.94901056 Ry xc contribution = -156.85726141 Ry ewald contribution = -353.69265569 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlGa3N4.save init_run : 5.63s CPU 18.58s WALL ( 1 calls) electrons : 79.87s CPU 82.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 3.20s WALL ( 1 calls) potinit : 0.23s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 67.16s CPU 67.81s WALL ( 11 calls) sum_band : 9.17s CPU 9.57s WALL ( 11 calls) v_of_rho : 0.15s CPU 1.10s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.11s CPU 0.68s WALL ( 12 calls) newd : 3.44s CPU 3.49s WALL ( 12 calls) mix_rho : 0.36s CPU 1.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 460 calls) cegterg : 64.97s CPU 65.46s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.51s WALL ( 220 calls) addusdens : 0.96s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 28.04s CPU 29.26s WALL ( 821 calls) s_psi : 4.91s CPU 5.03s WALL ( 821 calls) g_psi : 0.03s CPU 0.07s WALL ( 581 calls) cdiaghg : 21.26s CPU 21.13s WALL ( 801 calls) cegterg:over : 5.27s CPU 5.12s WALL ( 581 calls) cegterg:upda : 0.75s CPU 0.90s WALL ( 581 calls) cegterg:last : 0.44s CPU 0.51s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 18.74s CPU 19.07s WALL ( 821 calls) h_psi:vnl : 9.27s CPU 10.12s WALL ( 821 calls) add_vuspsi : 3.49s CPU 3.78s WALL ( 821 calls) General routines calbec : 8.06s CPU 8.56s WALL ( 1041 calls) fft : 0.44s CPU 1.50s WALL ( 356 calls) ffts : 0.03s CPU 0.11s WALL ( 92 calls) fftw : 21.19s CPU 21.42s WALL ( 194124 calls) interpolate : 0.08s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 15.81s CPU 15.61s WALL ( 194572 calls) PWSCF : 1m34.02s CPU 2m11.43s WALL This run was terminated on: 18:22:14 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=