Program PWSCF v.5.1.1 starts on 30Oct2015 at 12:35:25 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 36 19 6 1134 450 75 Max 37 20 8 1139 464 80 Sum 1741 949 293 54531 21879 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.2033 a.u. unit-cell volume = 552.0340 (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 = 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)= 8.203301 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: 54531 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 21879 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 124, 74) NL pseudopotentials 0.16 Mb ( 62, 172) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1136) G-vector shells 0.00 Mb ( 312) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 124, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.39 Mb ( 172, 2, 74) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 61.99156, renormalised to 62.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 73.0 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 83.0 secs total energy = -601.04590302 Ry Harris-Foulkes estimate = -601.80308056 Ry estimated scf accuracy < 1.85584257 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs total energy = -601.29428743 Ry Harris-Foulkes estimate = -601.31319498 Ry estimated scf accuracy < 0.09046380 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.5 total cpu time spent up to now is 97.9 secs total energy = -601.29766231 Ry Harris-Foulkes estimate = -601.30042717 Ry estimated scf accuracy < 0.02558741 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 1.9 total cpu time spent up to now is 103.4 secs total energy = -601.29861910 Ry Harris-Foulkes estimate = -601.29856365 Ry estimated scf accuracy < 0.00317444 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 5.1 total cpu time spent up to now is 111.3 secs total energy = -601.29869528 Ry Harris-Foulkes estimate = -601.29875503 Ry estimated scf accuracy < 0.00019417 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 2.9 total cpu time spent up to now is 118.4 secs total energy = -601.29873526 Ry Harris-Foulkes estimate = -601.29874216 Ry estimated scf accuracy < 0.00001944 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 125.8 secs total energy = -601.29873967 Ry Harris-Foulkes estimate = -601.29874495 Ry estimated scf accuracy < 0.00001007 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.2 total cpu time spent up to now is 132.3 secs total energy = -601.29874219 Ry Harris-Foulkes estimate = -601.29874210 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 138.5 secs total energy = -601.29874222 Ry Harris-Foulkes estimate = -601.29874224 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 145.0 secs total energy = -601.29874226 Ry Harris-Foulkes estimate = -601.29874225 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.6 total cpu time spent up to now is 151.1 secs total energy = -601.29874226 Ry Harris-Foulkes estimate = -601.29874226 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 157.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -6.8716 -6.8716 -5.3178 -5.3178 -5.2914 -5.2914 -5.2914 -5.2914 -3.8223 -3.8223 -3.8223 -3.8223 -3.8220 -3.8220 -3.5276 -3.5276 -3.5276 -3.5276 -3.4977 -3.4977 -3.3279 -3.3279 -3.2927 -3.2927 -3.2927 -3.2927 -3.1927 -3.1927 -3.1748 -3.1748 -3.1748 -3.1748 -1.8436 -1.8436 -1.7958 -1.7958 -1.7958 -1.7958 3.0370 3.0370 3.2632 3.2632 3.2632 3.2632 6.4044 6.4044 6.4044 6.4044 6.4123 6.4123 6.8806 6.8806 6.8806 6.8806 6.9170 6.9170 9.7270 9.7270 9.7393 9.7393 9.7393 9.7393 12.2712 12.2712 13.1134 13.1134 13.1134 13.1134 13.1333 13.1333 15.3012 15.3012 17.4122 17.4122 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 ( 2705 PWs) bands (ev): -6.7466 -6.7466 -5.3620 -5.3620 -5.3188 -5.3188 -5.2814 -5.2814 -3.8303 -3.8303 -3.8099 -3.8099 -3.7950 -3.7950 -3.5818 -3.5818 -3.5250 -3.5250 -3.4689 -3.4689 -3.3395 -3.3395 -3.3180 -3.3180 -3.2685 -3.2685 -3.2246 -3.2246 -3.1887 -3.1887 -3.1692 -3.1692 -2.1525 -2.1525 -1.7641 -1.7641 -1.7044 -1.7044 3.1621 3.1621 3.3688 3.3688 3.7315 3.7315 6.1748 6.1748 6.2559 6.2559 6.2826 6.2826 6.6191 6.6191 6.8884 6.8884 6.9270 6.9270 8.9868 8.9868 9.4621 9.4621 9.4754 9.4754 12.9153 12.9153 13.4577 13.4577 13.7374 13.7374 13.7566 13.7566 15.6132 15.6132 17.6421 17.6423 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 ( 2741 PWs) bands (ev): -6.4041 -6.4041 -5.5676 -5.5676 -5.3353 -5.3353 -5.2743 -5.2743 -3.8222 -3.8222 -3.7798 -3.7798 -3.7450 -3.7450 -3.6569 -3.6569 -3.5528 -3.5528 -3.4260 -3.4260 -3.3657 -3.3657 -3.3325 -3.3325 -3.2694 -3.2694 -3.2431 -3.2431 -3.1983 -3.1983 -3.1916 -3.1916 -2.7557 -2.7557 -1.6248 -1.6248 -1.5409 -1.5409 3.3667 3.3667 3.6339 3.6339 4.8773 4.8773 5.7060 5.7060 5.8103 5.8103 5.8552 5.8552 6.0447 6.0447 7.2890 7.2890 7.3237 7.3237 7.6622 7.6622 8.8008 8.8008 8.8240 8.8240 13.6745 13.6745 14.4779 14.4779 15.1763 15.1763 15.1921 15.1921 16.1177 16.1177 17.4260 17.4260 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 ( 2730 PWs) bands (ev): -5.9753 -5.9753 -5.9283 -5.9283 -5.3413 -5.3413 -5.2718 -5.2718 -3.8100 -3.8100 -3.7650 -3.7650 -3.7027 -3.7027 -3.6476 -3.6476 -3.6368 -3.6368 -3.3925 -3.3925 -3.3762 -3.3762 -3.3324 -3.3324 -3.2807 -3.2807 -3.2386 -3.2386 -3.2272 -3.2272 -3.1128 -3.1128 -3.1128 -3.1128 -1.5522 -1.5522 -1.4620 -1.4620 3.4931 3.4931 3.8153 3.8153 5.4168 5.4168 5.5887 5.5887 5.6414 5.6414 5.7216 5.7216 6.2302 6.2302 6.3128 6.3128 7.8493 7.8493 7.8663 7.8663 8.1473 8.1473 8.1755 8.1755 14.0691 14.0691 15.0912 15.0912 16.2087 16.2087 16.2256 16.2256 16.2276 16.2276 17.1465 17.1465 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 ( 2714 PWs) bands (ev): -6.6294 -6.6281 -5.3861 -5.3641 -5.3560 -5.3292 -5.3231 -5.2808 -3.8432 -3.8128 -3.7994 -3.7942 -3.7907 -3.7696 -3.6177 -3.5964 -3.5756 -3.4868 -3.4666 -3.4497 -3.3512 -3.3461 -3.3291 -3.3079 -3.2795 -3.2532 -3.2469 -3.2377 -3.2054 -3.1980 -3.1713 -3.1689 -2.0963 -2.0930 -2.0209 -2.0132 -1.7157 -1.6467 3.2906 3.2933 3.6624 3.6698 3.7894 3.7915 5.5253 5.5573 6.3610 6.3649 6.4374 6.4442 6.5941 6.5998 6.8268 6.8640 7.0403 7.0443 8.1586 8.1731 9.1768 9.1953 9.6331 9.6388 13.2863 13.2874 13.9934 14.0149 14.0180 14.0342 14.1410 14.1514 15.9164 15.9180 17.9324 17.9332 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 ( 2721 PWs) bands (ev): -6.3115 -6.3063 -5.5600 -5.5352 -5.3765 -5.3508 -5.3179 -5.2869 -3.8397 -3.7980 -3.7804 -3.7768 -3.7557 -3.6932 -3.6848 -3.6462 -3.6066 -3.4885 -3.4376 -3.4048 -3.3738 -3.3642 -3.3289 -3.3195 -3.2870 -3.2797 -3.2535 -3.2336 -3.2107 -3.1979 -3.1831 -3.1815 -2.6949 -2.6206 -1.8830 -1.7973 -1.6445 -1.5580 3.4162 3.4221 3.7156 3.7226 4.6406 4.6470 5.0281 5.0641 5.7777 5.8072 6.4481 6.4809 6.7741 6.7851 6.9389 6.9493 7.1117 7.1449 7.3884 7.4289 8.4933 8.5182 9.1785 9.1984 14.0389 14.0448 14.7550 14.7725 15.2435 15.2534 15.3758 15.3889 16.3620 16.3670 17.6537 17.6580 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 ( 2736 PWs) bands (ev): -5.9316 -5.9173 -5.8690 -5.8575 -5.3701 -5.3686 -5.3026 -5.2986 -3.8304 -3.7887 -3.7824 -3.7732 -3.7185 -3.7032 -3.6707 -3.6527 -3.5677 -3.5461 -3.4078 -3.3783 -3.3751 -3.3653 -3.3326 -3.3291 -3.3173 -3.2892 -3.2528 -3.2338 -3.2133 -3.2007 -3.1118 -3.0813 -3.0500 -3.0255 -1.7138 -1.6997 -1.6035 -1.5702 3.4378 3.4447 3.7095 3.7174 5.1161 5.1227 5.2142 5.2465 5.7282 5.7388 5.7906 5.8074 6.5574 6.5615 6.6553 6.6796 7.6353 7.6494 7.6870 7.6977 8.3026 8.3354 8.3684 8.3915 14.4829 14.4950 15.2927 15.3036 16.2379 16.2471 16.2908 16.2961 16.5170 16.5243 17.2990 17.3078 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 ( 2706 PWs) bands (ev): -6.0665 -6.0520 -5.5321 -5.5175 -5.4764 -5.4437 -5.3870 -5.3251 -3.8387 -3.8041 -3.7777 -3.7626 -3.7496 -3.7148 -3.6476 -3.6370 -3.5676 -3.4515 -3.4246 -3.3853 -3.3806 -3.3700 -3.3258 -3.3245 -3.3132 -3.2759 -3.2382 -3.2362 -3.2187 -3.2090 -3.1660 -3.0944 -2.4590 -2.4495 -2.3338 -2.3264 -1.7737 -1.6692 3.4262 3.4396 4.0482 4.0535 4.1874 4.1902 4.9362 4.9651 5.8016 5.8158 6.1991 6.2022 6.2386 6.2388 7.2984 7.3118 7.6421 7.6454 7.7730 7.8198 7.8268 7.8608 9.2633 9.2720 14.6304 14.6306 15.7210 15.7383 15.8202 15.8239 15.8346 15.8484 16.5767 16.5813 17.8869 17.8923 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 ( 2704 PWs) bands (ev): -5.8067 -5.7821 -5.7133 -5.6923 -5.4633 -5.4486 -5.3867 -5.3787 -3.8336 -3.8001 -3.7967 -3.7692 -3.7275 -3.7106 -3.6575 -3.6464 -3.4750 -3.4638 -3.4009 -3.3809 -3.3759 -3.3674 -3.3396 -3.3367 -3.3104 -3.2626 -3.2513 -3.2353 -3.2227 -3.1728 -3.0471 -2.9319 -2.8488 -2.7607 -2.1651 -2.1099 -1.9458 -1.8739 3.5188 3.5282 3.7305 3.7368 4.8330 4.8381 4.8728 4.8765 5.4391 5.4404 5.4669 5.4757 6.8317 6.8385 6.8894 6.9046 7.7616 7.7656 7.8066 7.8148 8.6453 8.6699 8.7046 8.7273 15.2934 15.3007 15.5051 15.5092 16.3779 16.3936 16.7327 16.7354 16.9186 16.9401 17.3306 17.3344 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 ( 2704 PWs) bands (ev): -5.6781 -5.6781 -5.5649 -5.5649 -5.5296 -5.5296 -5.5007 -5.5007 -3.8099 -3.8099 -3.7993 -3.7993 -3.7150 -3.7150 -3.6483 -3.6483 -3.4373 -3.4373 -3.3871 -3.3871 -3.3762 -3.3762 -3.3546 -3.3546 -3.2727 -3.2727 -3.2527 -3.2527 -3.1764 -3.1764 -2.7605 -2.7605 -2.5401 -2.5401 -2.5250 -2.5250 -2.2288 -2.2288 3.8839 3.8839 4.1462 4.1462 4.1530 4.1530 4.1586 4.1586 5.9869 5.9869 6.0558 6.0558 6.1187 6.1187 6.1270 6.1270 8.3523 8.3523 8.3743 8.3743 8.6901 8.6901 8.7250 8.7250 15.5118 15.5118 15.5230 15.5230 16.8351 16.8351 16.8362 16.8362 17.4869 17.4869 17.5881 17.5881 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 ( 2731 PWs) bands (ev): -6.5186 -6.5186 -5.3938 -5.3938 -5.3644 -5.3442 -5.3442 -5.3075 -3.8522 -3.7926 -3.7926 -3.7791 -3.7664 -3.7664 -3.6527 -3.5979 -3.5979 -3.4775 -3.4499 -3.4499 -3.3547 -3.3547 -3.3288 -3.2980 -3.2980 -3.2512 -3.2488 -3.2488 -3.2182 -3.2031 -3.1709 -3.1709 -2.0383 -2.0383 -2.0175 -1.9338 -1.9179 -1.9179 3.4239 3.4239 3.7113 3.7160 3.7160 3.7184 5.7378 5.7378 6.0097 6.0373 6.0373 6.0539 6.9411 6.9511 6.9718 6.9718 7.3322 7.3322 7.4141 7.4141 9.4089 9.4089 9.4178 9.4269 13.4361 13.4361 14.3390 14.3556 14.3556 14.3569 14.4534 14.4534 16.1864 16.1864 18.1562 18.2140 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 ( 2729 PWs) bands (ev): -6.2254 -6.2201 -5.5498 -5.5204 -5.3920 -5.3860 -5.3392 -5.3153 -3.8512 -3.7877 -3.7835 -3.7708 -3.7317 -3.7086 -3.6738 -3.6273 -3.6088 -3.4745 -3.4327 -3.4089 -3.3753 -3.3678 -3.3207 -3.3165 -3.2994 -3.2770 -3.2649 -3.2152 -3.2053 -3.1911 -3.1817 -3.1790 -2.6109 -2.5207 -1.8818 -1.8681 -1.7591 -1.7580 3.2778 3.2802 3.4866 3.4941 4.2716 4.2766 5.4902 5.5028 5.7502 5.7833 6.2447 6.2540 6.8004 6.8157 7.0935 7.1051 7.1260 7.1375 7.5856 7.5941 8.8595 8.8624 9.0465 9.0705 14.0511 14.0549 15.0086 15.0247 15.4084 15.4125 15.4453 15.4543 16.5019 16.5040 17.8778 17.8820 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 ( 2744 PWs) bands (ev): -5.8908 -5.8716 -5.8156 -5.8024 -5.3974 -5.3926 -5.3377 -5.3163 -3.8414 -3.7972 -3.7952 -3.7681 -3.7308 -3.6836 -3.6467 -3.6331 -3.5566 -3.5030 -3.3951 -3.3921 -3.3768 -3.3749 -3.3273 -3.3270 -3.2979 -3.2947 -3.2739 -3.2132 -3.2052 -3.1975 -3.0788 -3.0330 -3.0094 -2.9392 -1.8057 -1.7888 -1.6738 -1.6719 3.1438 3.1485 3.3417 3.3513 5.0881 5.0996 5.1691 5.1692 5.5140 5.5331 5.7399 5.7791 6.8656 6.8755 7.0468 7.0744 7.9905 8.0210 8.0285 8.0293 8.1763 8.2184 8.3079 8.3107 14.5241 14.5326 15.4501 15.4634 16.3207 16.3303 16.4258 16.4290 16.5038 16.5112 17.5079 17.5143 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 ( 2719 PWs) bands (ev): -6.0051 -5.9940 -5.5351 -5.5235 -5.4758 -5.4461 -5.4110 -5.3546 -3.8540 -3.8104 -3.7884 -3.7775 -3.7175 -3.6966 -3.6239 -3.6068 -3.5571 -3.4563 -3.4203 -3.4000 -3.3808 -3.3707 -3.3256 -3.3244 -3.3079 -3.2939 -3.2148 -3.2070 -3.1912 -3.1908 -3.1566 -3.0851 -2.3934 -2.3879 -2.2617 -2.2540 -1.8728 -1.7721 2.9846 2.9947 3.5082 3.5128 3.6244 3.6261 5.1206 5.1219 5.7643 5.7893 6.6255 6.6312 6.7329 6.7369 7.4746 7.4878 7.6882 7.6963 7.9519 7.9807 8.3923 8.4093 9.1617 9.1691 14.3112 14.3134 15.7423 15.7477 15.8103 15.8222 15.9191 15.9296 16.5521 16.5521 17.9230 17.9257 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 ( 2710 PWs) bands (ev): -5.7845 -5.7603 -5.6841 -5.6666 -5.4768 -5.4635 -5.4155 -5.3878 -3.8468 -3.8193 -3.8125 -3.7836 -3.7142 -3.6779 -3.6116 -3.6033 -3.4938 -3.4625 -3.4035 -3.3911 -3.3775 -3.3709 -3.3384 -3.3324 -3.3068 -3.2897 -3.2147 -3.2051 -3.2013 -3.1643 -2.9733 -2.8815 -2.7916 -2.6894 -2.1458 -2.0931 -1.9414 -1.8833 2.9548 2.9590 3.1215 3.1301 4.1117 4.1184 4.2442 4.2492 6.0698 6.0817 6.3507 6.3811 7.4269 7.4378 7.5028 7.5099 7.9076 7.9149 7.9696 7.9913 8.6093 8.6338 8.6642 8.6841 14.6734 14.6782 15.7348 15.7437 16.3921 16.4034 16.5312 16.5393 16.8008 16.8104 17.4517 17.4575 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 ( 2708 PWs) bands (ev): -5.6819 -5.6819 -5.5561 -5.5561 -5.5322 -5.5322 -5.5026 -5.5026 -3.8286 -3.8286 -3.8192 -3.8192 -3.6897 -3.6897 -3.5939 -3.5939 -3.4590 -3.4590 -3.3939 -3.3939 -3.3716 -3.3716 -3.3488 -3.3488 -3.2924 -3.2924 -3.2139 -3.2139 -3.1600 -3.1600 -2.6661 -2.6661 -2.5206 -2.5206 -2.4576 -2.4576 -2.1675 -2.1675 3.1864 3.1864 3.4414 3.4414 3.4488 3.4488 3.4913 3.4913 6.6039 6.6039 6.9329 6.9329 6.9373 6.9373 7.0177 7.0177 8.3844 8.3844 8.4071 8.4071 8.6873 8.6873 8.7676 8.7676 14.7254 14.7254 15.8088 15.8088 16.5107 16.5107 16.5116 16.5116 17.4336 17.4350 17.4637 17.4649 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 ( 2719 PWs) bands (ev): -5.8508 -5.8508 -5.5490 -5.5490 -5.4803 -5.4657 -5.4657 -5.4216 -3.8636 -3.8225 -3.8160 -3.8160 -3.6893 -3.6160 -3.6160 -3.5322 -3.5322 -3.4686 -3.4113 -3.4113 -3.3699 -3.3699 -3.3302 -3.3244 -3.3244 -3.3043 -3.1906 -3.1615 -3.1615 -3.1614 -2.9919 -2.9919 -2.2735 -2.2735 -2.2484 -2.1425 -2.0187 -2.0187 2.6567 2.6567 2.8324 2.8426 2.8459 2.8459 4.0354 4.0354 6.8658 6.8658 7.3347 7.3463 7.3463 7.3584 7.8366 7.8537 7.8680 7.8680 8.3073 8.3073 8.8838 8.8838 8.9018 8.9083 13.9924 13.9924 15.8148 15.8148 15.9135 15.9195 15.9195 15.9230 16.6260 16.6260 17.8156 17.8185 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 ( 2710 PWs) bands (ev): -5.7303 -5.7134 -5.6110 -5.6032 -5.5078 -5.5053 -5.4691 -5.4351 -3.8591 -3.8393 -3.8366 -3.8208 -3.6707 -3.6230 -3.5803 -3.5209 -3.5021 -3.4794 -3.4090 -3.4049 -3.3691 -3.3607 -3.3410 -3.3251 -3.3211 -3.3050 -3.1786 -3.1596 -3.1527 -3.1490 -2.7512 -2.7127 -2.5979 -2.4984 -2.1869 -2.1437 -1.9752 -1.9476 2.3823 2.3838 2.5150 2.5205 3.1118 3.1153 3.2381 3.2448 7.1119 7.1252 7.5573 7.5913 7.8953 7.8985 7.9963 7.9996 8.4289 8.4515 8.5283 8.5327 8.5512 8.5573 8.6246 8.6273 14.0305 14.0331 15.5824 15.5920 15.9793 15.9844 16.0921 16.0930 16.9542 16.9650 17.4961 17.5031 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 ( 2720 PWs) bands (ev): -5.6894 -5.6894 -5.5400 -5.5400 -5.5348 -5.5348 -5.5078 -5.5078 -3.8524 -3.8524 -3.8440 -3.8440 -3.6298 -3.6298 -3.5371 -3.5371 -3.4888 -3.4888 -3.4052 -3.4052 -3.3592 -3.3592 -3.3378 -3.3378 -3.3119 -3.3119 -3.1581 -3.1581 -3.1339 -3.1339 -2.4725 -2.4725 -2.4074 -2.4074 -2.3358 -2.3358 -2.0433 -2.0433 2.3314 2.3314 2.5508 2.5508 2.5584 2.5584 2.5838 2.5838 7.6989 7.6989 7.9682 7.9682 7.9727 7.9727 8.1947 8.1947 8.5559 8.5559 8.5785 8.5785 8.7018 8.7018 8.8343 8.8343 13.7976 13.7976 15.5453 15.5453 15.6888 15.6888 15.6895 15.6895 17.3875 17.3875 17.4973 17.4974 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 ( 2800 PWs) bands (ev): -5.6931 -5.6931 -5.5421 -5.5421 -5.5184 -5.5184 -5.5184 -5.5184 -3.8577 -3.8577 -3.8577 -3.8577 -3.5683 -3.5683 -3.5683 -3.5683 -3.4903 -3.4903 -3.4054 -3.4054 -3.3523 -3.3523 -3.3258 -3.3258 -3.3258 -3.3258 -3.1291 -3.1291 -3.1291 -3.1291 -2.3974 -2.3974 -2.2774 -2.2774 -2.2774 -2.2774 -1.9870 -1.9870 1.9943 1.9943 2.1952 2.1952 2.1952 2.1952 2.2096 2.2096 8.2117 8.2117 8.2117 8.2117 8.2219 8.2219 8.7106 8.7106 8.7106 8.7106 8.8522 8.8522 8.8711 8.8711 8.8711 8.8711 13.3523 13.3523 15.2670 15.2670 15.2670 15.2670 15.2679 15.2679 17.5016 17.5016 17.5053 17.5116 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 11.9562 ev ! total energy = -601.29874226 Ry Harris-Foulkes estimate = -601.29874226 Ry estimated scf accuracy < 4.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -287.52761139 Ry hartree contribution = 207.18071169 Ry xc contribution = -156.91157865 Ry ewald contribution = -364.04026391 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ga3BN4.save init_run : 5.06s CPU 27.32s WALL ( 1 calls) electrons : 79.95s CPU 84.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 6.53s WALL ( 1 calls) potinit : 0.38s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 66.91s CPU 68.48s WALL ( 12 calls) sum_band : 9.48s CPU 9.95s WALL ( 12 calls) v_of_rho : 0.33s CPU 1.36s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.32s CPU 0.86s WALL ( 13 calls) newd : 2.62s CPU 2.93s WALL ( 13 calls) mix_rho : 0.66s CPU 1.96s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 500 calls) cegterg : 65.03s CPU 66.32s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.39s WALL ( 240 calls) addusdens : 0.80s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 29.34s CPU 30.69s WALL ( 868 calls) s_psi : 4.30s CPU 4.49s WALL ( 868 calls) g_psi : 0.03s CPU 0.08s WALL ( 608 calls) cdiaghg : 20.50s CPU 24.00s WALL ( 848 calls) cegterg:over : 5.33s CPU 5.15s WALL ( 608 calls) cegterg:upda : 0.66s CPU 0.82s WALL ( 608 calls) cegterg:last : 0.46s CPU 0.52s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 20.37s CPU 21.07s WALL ( 868 calls) h_psi:vnl : 8.92s CPU 9.55s WALL ( 868 calls) add_vuspsi : 3.04s CPU 3.34s WALL ( 868 calls) General routines calbec : 8.09s CPU 8.36s WALL ( 1108 calls) fft : 0.62s CPU 2.42s WALL ( 387 calls) ffts : 0.05s CPU 0.15s WALL ( 100 calls) fftw : 23.70s CPU 24.50s WALL ( 206204 calls) interpolate : 0.11s CPU 0.24s WALL ( 100 calls) Parallel routines fft_scatter : 17.52s CPU 17.94s WALL ( 206691 calls) PWSCF : 1m31.53s CPU 2m42.17s WALL This run was terminated on: 12:38: 6 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=