Program PWSCF v.5.1.1 starts on 30Oct2015 at 13:50: 6 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 16 5 837 328 55 Max 30 17 6 840 340 59 Sum 1425 769 241 40243 15967 2777 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.4039 a.u. unit-cell volume = 405.8727 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 7.403946 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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. # 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) B 3.00 10.81100 B( 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: 40243 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15967 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 88, 50) NL pseudopotentials 0.09 Mb ( 44, 132) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 839) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 88, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.20 Mb ( 132, 2, 50) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 41.99641, renormalised to 42.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 74.2 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 81.3 secs total energy = -271.88124413 Ry Harris-Foulkes estimate = -272.32961525 Ry estimated scf accuracy < 1.18574602 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.0 total cpu time spent up to now is 84.9 secs total energy = -271.99465422 Ry Harris-Foulkes estimate = -272.02007430 Ry estimated scf accuracy < 0.11144766 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 3.8 total cpu time spent up to now is 88.7 secs total energy = -271.99787640 Ry Harris-Foulkes estimate = -272.00151065 Ry estimated scf accuracy < 0.02829269 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 2.5 total cpu time spent up to now is 91.5 secs total energy = -271.99930990 Ry Harris-Foulkes estimate = -272.00000884 Ry estimated scf accuracy < 0.00217677 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 4.6 total cpu time spent up to now is 96.0 secs total energy = -271.99966857 Ry Harris-Foulkes estimate = -271.99992060 Ry estimated scf accuracy < 0.00045651 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 2.1 total cpu time spent up to now is 99.2 secs total energy = -271.99978200 Ry Harris-Foulkes estimate = -271.99980631 Ry estimated scf accuracy < 0.00005440 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 2.5 total cpu time spent up to now is 102.5 secs total energy = -271.99979582 Ry Harris-Foulkes estimate = -271.99980229 Ry estimated scf accuracy < 0.00001284 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.5 secs total energy = -271.99979932 Ry Harris-Foulkes estimate = -271.99979931 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 108.5 secs total energy = -271.99979960 Ry Harris-Foulkes estimate = -271.99979948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 2.5 total cpu time spent up to now is 112.0 secs total energy = -271.99979966 Ry Harris-Foulkes estimate = -271.99979960 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 114.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -8.2683 -8.2683 -4.9483 -4.9483 -4.9483 -4.9483 -4.8701 -4.8701 -2.9634 -2.9634 -2.9634 -2.9634 -1.9653 -1.9653 -1.9653 -1.9653 -1.8281 -1.8281 2.4992 2.4992 2.4992 2.4992 2.5736 2.5736 5.7808 5.7808 5.7857 5.7857 5.7857 5.7857 6.4654 6.4654 6.5118 6.5118 6.5118 6.5118 10.3113 10.3113 10.3304 10.3304 10.3304 10.3304 14.1177 14.1177 14.1227 14.1227 14.1227 14.1227 16.2880 16.2880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 1999 PWs) bands (ev): -8.0865 -8.0865 -5.1619 -5.1619 -4.9576 -4.9576 -4.9007 -4.9007 -3.0002 -3.0002 -2.9147 -2.9147 -2.2724 -2.2724 -1.8955 -1.8955 -1.7991 -1.7991 2.5989 2.5989 2.6922 2.6922 3.2661 3.2661 5.5161 5.5161 5.6257 5.6257 5.6320 5.6320 6.1305 6.1305 6.4713 6.4713 6.4939 6.4939 9.7061 9.7061 9.9066 9.9066 9.9188 9.9188 14.3584 14.3584 14.9142 14.9142 14.9208 14.9208 16.7837 16.7837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 1984 PWs) bands (ev): -7.5597 -7.5597 -5.8508 -5.8508 -4.9763 -4.9763 -4.9205 -4.9205 -3.0698 -3.0698 -2.8525 -2.8525 -2.6578 -2.6578 -1.7560 -1.7560 -1.6643 -1.6643 2.8581 2.8581 3.1185 3.1185 4.7698 4.7698 4.9457 4.9457 5.0872 5.0872 5.1042 5.1042 5.3717 5.3717 6.9245 6.9245 6.9378 6.9378 8.3119 8.3119 8.9691 8.9691 8.9844 8.9844 14.9746 14.9746 16.7872 16.7872 16.7937 16.7937 17.1329 17.1329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1984 PWs) bands (ev): -6.7808 -6.7808 -6.7340 -6.7340 -4.9855 -4.9855 -4.9290 -4.9290 -3.1253 -3.1253 -2.7936 -2.7936 -2.7805 -2.7805 -1.6816 -1.6816 -1.5904 -1.5904 3.0463 3.0463 3.4920 3.4920 4.6120 4.6120 4.7159 4.7159 4.8139 4.8139 4.8307 4.8307 6.4301 6.4301 6.8200 6.8200 7.5228 7.5228 7.5261 7.5261 8.1859 8.1859 8.2093 8.2093 15.4446 15.4446 16.8256 16.8256 18.3057 18.3057 18.3093 18.3093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 1995 PWs) bands (ev): -7.9087 -7.9085 -5.1882 -5.1709 -5.1254 -5.0900 -4.9679 -4.9174 -3.0083 -2.9810 -2.9318 -2.8734 -2.3018 -2.2478 -2.1493 -2.0827 -1.8164 -1.7682 2.7436 2.7448 3.1562 3.1684 3.3505 3.3576 4.7289 4.7401 5.7159 5.7206 5.8727 5.8761 6.0658 6.0756 6.3910 6.4205 6.6394 6.6404 8.6748 8.6867 9.4946 9.5086 10.1784 10.1821 15.0881 15.0886 15.1739 15.1781 15.2894 15.2923 17.1390 17.1478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 1989 PWs) bands (ev): -7.3962 -7.3952 -5.7796 -5.7675 -5.1269 -5.0797 -5.0100 -4.9531 -3.0547 -3.0299 -2.8723 -2.8244 -2.6398 -2.6153 -2.0326 -1.9677 -1.7563 -1.6877 2.9227 2.9280 3.2260 3.2366 4.0612 4.0681 4.4745 4.4835 5.1161 5.1255 5.8507 5.8611 6.2791 6.2812 6.6915 6.7077 7.0277 7.0420 7.3488 7.3556 8.5779 8.5977 9.5722 9.5853 15.6944 15.6967 16.5567 16.5608 16.9679 16.9717 17.7068 17.7272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2006 PWs) bands (ev): -6.6329 -6.6303 -6.6184 -6.6137 -5.0943 -5.0776 -5.0028 -4.9997 -3.1203 -3.0680 -2.8114 -2.7902 -2.7573 -2.7472 -1.8790 -1.8666 -1.7360 -1.6992 2.9031 2.9091 3.2078 3.2136 4.2862 4.2986 4.3586 4.3616 5.7053 5.7138 5.8034 5.8053 6.0350 6.0375 6.2308 6.2342 7.3139 7.3174 7.4746 7.4778 8.4103 8.4428 8.5032 8.5158 16.1288 16.1300 17.4097 17.4196 18.1949 18.1997 18.2793 18.2799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2011 PWs) bands (ev): -6.9326 -6.9291 -5.6278 -5.6189 -5.5289 -5.5150 -5.1155 -5.0634 -3.0220 -2.9659 -2.8924 -2.7976 -2.6180 -2.5147 -2.4357 -2.3591 -1.8918 -1.8064 2.8409 2.8527 3.6441 3.6532 3.7356 3.7501 4.1188 4.1358 5.4939 5.4956 5.5699 5.5823 6.0858 6.0886 7.0240 7.0248 7.2657 7.2700 7.3898 7.3938 7.9917 8.0322 9.6576 9.6632 16.7827 16.7843 17.4189 17.4191 17.4989 17.4999 18.5748 18.5896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2016 PWs) bands (ev): -6.2970 -6.2859 -6.2307 -6.2255 -5.4156 -5.3857 -5.2181 -5.2079 -3.0239 -3.0018 -2.8481 -2.7893 -2.6698 -2.6671 -2.3203 -2.3091 -2.0498 -1.9889 2.9637 2.9745 3.1490 3.1503 4.4635 4.4711 4.5740 4.5876 4.7618 4.7668 4.9238 4.9400 6.4006 6.4028 6.5685 6.5766 7.4968 7.5015 7.5627 7.5644 8.8641 8.8882 8.9270 8.9399 17.8276 17.8297 17.9328 17.9340 17.9382 17.9384 18.9382 18.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2000 PWs) bands (ev): -5.8684 -5.8684 -5.8315 -5.8315 -5.8100 -5.8100 -5.5179 -5.5179 -2.9435 -2.9435 -2.8612 -2.8612 -2.5591 -2.5591 -2.5203 -2.5203 -2.2697 -2.2697 3.6016 3.6016 3.6020 3.6020 3.6197 3.6197 3.7168 3.7168 5.3418 5.3418 5.3587 5.3587 5.6340 5.6340 5.7900 5.7900 8.1362 8.1362 8.2757 8.2757 8.9729 8.9729 8.9999 8.9999 17.8378 17.8378 17.8382 17.8382 18.7221 18.7221 19.2119 19.2119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 1980 PWs) bands (ev): -7.7353 -7.7353 -5.2032 -5.1847 -5.1586 -5.1586 -5.0494 -5.0494 -2.9963 -2.9521 -2.9521 -2.8517 -2.2677 -2.2677 -2.1857 -2.0430 -1.9862 -1.9862 3.0215 3.0295 3.0295 3.0408 3.2957 3.2957 5.1266 5.1266 5.1343 5.1350 5.5609 5.5609 6.2572 6.2572 6.8538 6.8538 6.8786 6.8830 7.7124 7.7124 9.8409 9.8409 9.8535 9.8588 15.4677 15.4682 15.4700 15.4700 15.5651 15.5651 17.3034 17.3034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 1992 PWs) bands (ev): -7.2388 -7.2378 -5.7180 -5.7032 -5.1822 -5.1709 -5.0720 -5.0363 -3.0259 -2.9999 -2.8816 -2.8108 -2.6001 -2.5803 -2.0659 -2.0314 -1.8766 -1.8640 2.6380 2.6414 2.7950 2.8062 3.8961 3.8983 4.8464 4.8504 5.1293 5.1469 6.1673 6.1744 6.4123 6.4130 6.6485 6.6495 6.9528 6.9813 7.2534 7.2556 9.0707 9.0711 9.4294 9.4443 16.0467 16.0480 16.7374 16.7379 16.7457 16.7465 17.9103 17.9282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2006 PWs) bands (ev): -6.5248 -6.5172 -6.4800 -6.4783 -5.1823 -5.1720 -5.0653 -5.0253 -3.0944 -3.0231 -2.8328 -2.7795 -2.7226 -2.7187 -1.9800 -1.9743 -1.7889 -1.7771 2.4000 2.4005 2.5533 2.5628 4.7733 4.7876 4.8485 4.8537 4.9771 4.9845 5.3849 5.4135 6.3638 6.3647 6.6108 6.6215 7.7031 7.7055 7.9894 7.9980 8.4156 8.4406 8.4576 8.4630 16.4612 16.4632 17.6819 17.6874 18.2041 18.2042 18.3374 18.3405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2002 PWs) bands (ev): -6.7978 -6.7949 -5.6141 -5.6059 -5.5025 -5.4906 -5.1575 -5.1177 -2.9813 -2.9415 -2.8977 -2.7893 -2.5516 -2.4973 -2.3755 -2.2966 -1.9668 -1.8855 2.1351 2.1407 2.8562 2.8619 2.9618 2.9654 4.8333 4.8363 5.2502 5.2596 6.1498 6.1510 6.6217 6.6311 7.1006 7.1019 7.5833 7.5891 7.6342 7.6472 8.5928 8.6122 9.5241 9.5284 16.9206 16.9212 17.1695 17.1702 17.2277 17.2278 18.5335 18.5468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2012 PWs) bands (ev): -6.2302 -6.2167 -6.1210 -6.1145 -5.4538 -5.4316 -5.2085 -5.1810 -2.9903 -2.9534 -2.8607 -2.7803 -2.6315 -2.6028 -2.2983 -2.2643 -2.0236 -1.9696 2.1279 2.1285 2.2655 2.2726 3.5597 3.5745 3.7932 3.8075 5.6200 5.6267 5.9678 5.9898 7.1769 7.1831 7.3940 7.4015 7.6741 7.6822 7.7864 7.8009 8.8578 8.8846 8.9106 8.9236 17.4821 17.4841 17.9183 17.9206 18.1390 18.1406 18.5891 18.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2008 PWs) bands (ev): -5.8492 -5.8492 -5.8144 -5.8144 -5.7898 -5.7898 -5.3928 -5.3928 -2.9130 -2.9130 -2.8375 -2.8375 -2.4975 -2.4975 -2.4451 -2.4451 -2.2256 -2.2256 2.5223 2.5223 2.6332 2.6332 2.6489 2.6489 2.8928 2.8928 6.3866 6.3866 6.3981 6.3981 6.4607 6.4607 7.1435 7.1435 8.1314 8.1314 8.3187 8.3187 9.0307 9.0307 9.0585 9.0585 17.8101 17.8101 17.8104 17.8105 18.5468 18.5468 18.8742 18.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2016 PWs) bands (ev): -6.4333 -6.4333 -5.6024 -5.5923 -5.5661 -5.5661 -5.1832 -5.1832 -2.9011 -2.8990 -2.8990 -2.7773 -2.4483 -2.4483 -2.2766 -2.1521 -2.0874 -2.0874 1.8155 1.8155 1.8225 1.8298 1.9367 1.9367 3.4825 3.4825 6.7542 6.7568 6.7568 6.7604 7.4013 7.4013 7.6506 7.6506 7.9671 7.9671 7.9833 7.9841 9.1978 9.1978 9.2219 9.2219 16.9089 16.9089 17.3631 17.3633 17.3659 17.3659 18.9172 18.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 1992 PWs) bands (ev): -6.0335 -6.0184 -5.8944 -5.8877 -5.5704 -5.5656 -5.1667 -5.1507 -2.8930 -2.8836 -2.8594 -2.7741 -2.5005 -2.4240 -2.2535 -2.2509 -2.0151 -2.0013 1.3770 1.3800 1.4588 1.4637 2.2814 2.2923 2.4954 2.5075 6.9066 6.9100 7.3776 7.3954 7.6842 7.6850 8.0141 8.0154 8.0935 8.0963 8.5177 8.5212 8.9819 9.0123 9.0247 9.0353 17.1878 17.1886 17.6115 17.6117 18.0474 18.0476 18.5699 18.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 1984 PWs) bands (ev): -5.7943 -5.7943 -5.7804 -5.7804 -5.7464 -5.7464 -5.1390 -5.1390 -2.8517 -2.8517 -2.8013 -2.8013 -2.3103 -2.3103 -2.2538 -2.2538 -2.1214 -2.1214 1.4041 1.4041 1.4754 1.4754 1.4889 1.4889 1.7063 1.7063 7.6529 7.6529 7.6575 7.6575 7.8289 7.8289 8.1320 8.1320 8.3963 8.3963 8.6885 8.6885 9.1940 9.1940 9.2237 9.2237 17.3512 17.3512 17.3520 17.3520 17.4713 17.4713 19.0043 19.0051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2008 PWs) bands (ev): -5.7638 -5.7638 -5.7638 -5.7638 -5.7218 -5.7218 -5.0046 -5.0046 -2.7999 -2.7999 -2.7999 -2.7999 -2.1675 -2.1675 -2.1675 -2.1675 -2.0318 -2.0318 0.9835 0.9835 0.9973 0.9973 0.9973 0.9973 1.2034 1.2034 8.1291 8.1291 8.1373 8.1373 8.1373 8.1373 8.4333 8.4333 8.4333 8.4333 9.3157 9.3157 9.3633 9.3633 9.3633 9.3633 16.9802 16.9802 16.9804 16.9804 16.9804 16.9804 19.0640 19.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3554 ev ! total energy = -271.99979971 Ry Harris-Foulkes estimate = -271.99979966 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.04791796 Ry hartree contribution = 86.29336246 Ry xc contribution = -75.72303188 Ry ewald contribution = -183.52221233 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file GaB3N4.save init_run : 3.50s CPU 28.19s WALL ( 1 calls) electrons : 37.34s CPU 41.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 8.15s WALL ( 1 calls) potinit : 0.23s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 30.79s CPU 31.66s WALL ( 11 calls) sum_band : 4.38s CPU 5.12s WALL ( 11 calls) v_of_rho : 0.14s CPU 1.57s WALL ( 12 calls) v_h : 0.07s CPU 0.11s WALL ( 12 calls) v_xc : 0.07s CPU 0.91s WALL ( 12 calls) newd : 1.28s CPU 1.73s WALL ( 12 calls) mix_rho : 0.68s CPU 1.57s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.36s WALL ( 460 calls) cegterg : 29.71s CPU 30.30s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.52s WALL ( 220 calls) addusdens : 0.38s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 14.47s CPU 16.23s WALL ( 802 calls) s_psi : 1.65s CPU 1.84s WALL ( 802 calls) g_psi : 0.02s CPU 0.03s WALL ( 562 calls) cdiaghg : 8.91s CPU 12.23s WALL ( 782 calls) cegterg:over : 2.75s CPU 2.55s WALL ( 562 calls) cegterg:upda : 0.16s CPU 0.50s WALL ( 562 calls) cegterg:last : 0.07s CPU 0.16s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 10.51s CPU 11.10s WALL ( 802 calls) h_psi:vnl : 3.95s CPU 5.09s WALL ( 802 calls) add_vuspsi : 1.02s CPU 1.39s WALL ( 802 calls) General routines calbec : 3.99s CPU 4.04s WALL ( 1022 calls) fft : 0.67s CPU 1.68s WALL ( 356 calls) ffts : 0.05s CPU 0.17s WALL ( 92 calls) fftw : 12.00s CPU 12.19s WALL ( 140072 calls) interpolate : 0.16s CPU 0.31s WALL ( 92 calls) Parallel routines fft_scatter : 10.45s CPU 10.92s WALL ( 140520 calls) PWSCF : 0m47.21s CPU 1m59.12s WALL This run was terminated on: 13:52: 1 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=