Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 3004 3004 437 Max 71 71 20 3007 3007 440 Sum 2537 2537 697 108169 108169 15809 bravais-lattice index = 14 lattice parameter (alat) = 8.7749 a.u. unit-cell volume = 765.2566 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.774943 celldm(2)= 1.000000 celldm(3)= 1.132594 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 1.132594 ) 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 0.882929 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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: /users/gautes/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 N read from file: /users/gautes/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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5662970 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5662970 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5662970 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5662970 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5662970 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5662970 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5662970 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5662970 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1765858), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3531716), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1765858), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3531716), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1765858), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3531716), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1765858), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3531716), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1765858), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3531716), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1765858), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3531716), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1765858), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3531716), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1765858), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3531716), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1765858), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3531716), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1765858), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3531716), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 108169 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 768, 52) NL pseudopotentials 0.98 Mb ( 384, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3007) G-vector shells 0.01 Mb ( 1435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 768, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 168, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.97176, renormalised to 44.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -183.35709613 Ry Harris-Foulkes estimate = -185.03245782 Ry estimated scf accuracy < 2.36003211 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-03, avg # of iterations = 2.9 total cpu time spent up to now is 18.7 secs total energy = -183.88072161 Ry Harris-Foulkes estimate = -185.06505803 Ry estimated scf accuracy < 2.54172138 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs total energy = -184.36787649 Ry Harris-Foulkes estimate = -184.37114581 Ry estimated scf accuracy < 0.01485379 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 4.6 total cpu time spent up to now is 32.5 secs total energy = -184.37083574 Ry Harris-Foulkes estimate = -184.37098299 Ry estimated scf accuracy < 0.00122840 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 4.1 total cpu time spent up to now is 39.4 secs total energy = -184.37101880 Ry Harris-Foulkes estimate = -184.37103540 Ry estimated scf accuracy < 0.00004438 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.1 total cpu time spent up to now is 45.6 secs total energy = -184.37103126 Ry Harris-Foulkes estimate = -184.37103040 Ry estimated scf accuracy < 0.00000246 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-09, avg # of iterations = 2.2 total cpu time spent up to now is 51.9 secs total energy = -184.37103194 Ry Harris-Foulkes estimate = -184.37103196 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.8 total cpu time spent up to now is 58.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13537 PWs) bands (ev): -41.0461 -41.0461 -41.0436 -41.0436 -40.2386 -40.2386 -40.2326 -40.2326 -40.2059 -40.2059 -40.1992 -40.1992 -10.9358 -10.9358 -10.4396 -10.4396 -9.9804 -9.9804 -9.9804 -9.9804 -0.8647 -0.8647 -0.6321 -0.6321 -0.0339 -0.0339 -0.0294 -0.0294 0.1083 0.1083 1.3625 1.3625 1.3688 1.3688 1.6676 1.6676 1.8814 1.8814 1.9611 1.9611 2.6456 2.6456 2.6456 2.6456 7.0384 7.0384 7.0389 7.0389 7.0758 7.0758 8.0827 8.0827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1766 ( 13536 PWs) bands (ev): -41.0459 -41.0459 -41.0438 -41.0438 -40.2355 -40.2355 -40.2294 -40.2294 -40.2090 -40.2090 -40.2024 -40.2024 -10.8931 -10.8931 -10.4924 -10.4924 -9.9783 -9.9783 -9.9783 -9.9783 -0.8973 -0.8973 -0.3242 -0.3242 -0.0740 -0.0740 0.0322 0.0322 0.0364 0.0364 1.1822 1.1822 1.1876 1.1876 1.5020 1.5020 1.8897 1.8897 1.9542 1.9542 2.6500 2.6500 2.6503 2.6503 7.2072 7.2072 7.3845 7.3845 7.3850 7.3850 8.5779 8.5779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3532 ( 13432 PWs) bands (ev): -41.0452 -41.0452 -41.0444 -41.0444 -40.2273 -40.2273 -40.2211 -40.2211 -40.2172 -40.2172 -40.2107 -40.2107 -10.7772 -10.7772 -10.6246 -10.6246 -9.9750 -9.9750 -9.9749 -9.9749 -0.7582 -0.7582 -0.4426 -0.4426 0.1872 0.1872 0.1900 0.1900 0.2896 0.2896 0.8683 0.8683 0.8714 0.8714 0.9841 0.9841 1.9107 1.9107 1.9353 1.9353 2.6434 2.6434 2.6436 2.6436 7.9120 7.9120 8.0257 8.0257 8.0259 8.0259 8.6283 8.6283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 13483 PWs) bands (ev): -41.0458 -41.0458 -41.0436 -41.0436 -40.2383 -40.2383 -40.2331 -40.2331 -40.2054 -40.2054 -40.1996 -40.1996 -10.8993 -10.8993 -10.4638 -10.4638 -9.9870 -9.9870 -9.9810 -9.9810 -0.8680 -0.8680 -0.5448 -0.5448 -0.3576 -0.3576 -0.1023 -0.1023 0.3748 0.3748 1.0137 1.0137 1.2346 1.2346 1.3124 1.3124 2.0972 2.0972 2.2169 2.2169 2.7018 2.7018 2.8433 2.8433 7.0642 7.0642 7.2265 7.2265 7.4436 7.4436 8.2880 8.2880 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 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 0.1766 ( 13518 PWs) bands (ev): -41.0456 -41.0456 -41.0438 -41.0438 -40.2352 -40.2352 -40.2300 -40.2300 -40.2086 -40.2086 -40.2028 -40.2028 -10.8600 -10.8600 -10.5065 -10.5065 -9.9881 -9.9881 -9.9815 -9.9815 -0.8850 -0.8850 -0.4244 -0.4244 -0.3927 -0.3927 0.1117 0.1117 0.2105 0.2105 0.8465 0.8465 1.0913 1.0913 1.4421 1.4421 2.1037 2.1037 2.2007 2.2007 2.6738 2.6738 2.7029 2.7029 7.4093 7.4093 7.5095 7.5095 7.5654 7.5654 8.7743 8.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3532 ( 13494 PWs) bands (ev): -41.0450 -41.0450 -41.0444 -41.0444 -40.2270 -40.2270 -40.2216 -40.2216 -40.2168 -40.2168 -40.2112 -40.2112 -10.7543 -10.7543 -10.6187 -10.6187 -9.9872 -9.9872 -9.9837 -9.9837 -0.7989 -0.7989 -0.5797 -0.5797 -0.1934 -0.1934 0.0231 0.0231 0.6404 0.6404 0.6956 0.6956 0.8171 0.8171 1.2162 1.2162 2.1268 2.1268 2.1664 2.1664 2.5838 2.5838 2.6160 2.6160 8.0568 8.0568 8.0925 8.0925 8.1668 8.1668 9.0571 9.0571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 13498 PWs) bands (ev): -41.0451 -41.0451 -41.0438 -41.0438 -40.2375 -40.2375 -40.2345 -40.2345 -40.2042 -40.2042 -40.2008 -40.2008 -10.7999 -10.7999 -10.5421 -10.5421 -9.9946 -9.9946 -9.9845 -9.9845 -0.8617 -0.8617 -0.6622 -0.6622 -0.2843 -0.2843 -0.1904 -0.1904 0.2660 0.2660 0.7025 0.7025 0.8695 0.8695 1.1189 1.1189 2.3254 2.3254 2.4039 2.4039 2.8430 2.8430 3.0173 3.0173 7.5315 7.5315 7.9423 7.9423 8.1525 8.1525 8.8544 8.8544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1766 ( 13511 PWs) bands (ev): -41.0450 -41.0450 -41.0439 -41.0439 -40.2343 -40.2343 -40.2313 -40.2313 -40.2074 -40.2074 -40.2041 -40.2041 -10.7711 -10.7711 -10.5593 -10.5593 -10.0026 -10.0026 -9.9909 -9.9909 -0.8358 -0.8358 -0.6806 -0.6806 -0.5674 -0.5674 -0.0865 -0.0865 0.3090 0.3090 0.8087 0.8087 1.0318 1.0318 1.1144 1.1144 2.2812 2.2812 2.3016 2.3016 2.8298 2.8298 2.9360 2.9360 7.8610 7.8610 8.1251 8.1251 8.2456 8.2456 9.2500 9.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3532 ( 13506 PWs) bands (ev): -41.0446 -41.0446 -41.0443 -41.0443 -40.2260 -40.2260 -40.2229 -40.2229 -40.2157 -40.2157 -40.2125 -40.2125 -10.6977 -10.6977 -10.6148 -10.6148 -10.0113 -10.0113 -10.0046 -10.0046 -0.8289 -0.8289 -0.7618 -0.7618 -0.5639 -0.5639 -0.3918 -0.3918 0.7381 0.7381 0.7538 0.7538 1.0318 1.0318 1.3607 1.3607 2.1497 2.1497 2.1956 2.1956 2.7972 2.7972 2.8131 2.8131 8.4943 8.4943 8.4961 8.4961 8.7299 8.7299 9.5165 9.5165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 13532 PWs) bands (ev): -41.0443 -41.0443 -41.0443 -41.0443 -40.2361 -40.2361 -40.2361 -40.2361 -40.2025 -40.2025 -40.2025 -40.2025 -10.6665 -10.6665 -10.6665 -10.6665 -9.9915 -9.9915 -9.9915 -9.9915 -0.8181 -0.8181 -0.8181 -0.8181 -0.0726 -0.0726 -0.0726 -0.0726 0.1414 0.1414 0.1414 0.1414 1.0139 1.0139 1.0139 1.0139 2.4169 2.4169 2.4169 2.4169 2.9882 2.9882 2.9882 2.9882 8.1430 8.1430 8.1430 8.1430 9.2522 9.2522 9.2522 9.2522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1766 ( 13516 PWs) bands (ev): -41.0443 -41.0443 -41.0443 -41.0443 -40.2329 -40.2329 -40.2329 -40.2329 -40.2057 -40.2057 -40.2057 -40.2057 -10.6568 -10.6568 -10.6568 -10.6568 -10.0021 -10.0021 -10.0021 -10.0021 -0.8018 -0.8018 -0.8008 -0.8008 -0.4583 -0.4583 -0.4574 -0.4574 0.6280 0.6280 0.6306 0.6306 0.9889 0.9889 0.9924 0.9924 2.2979 2.2979 2.3022 2.3022 2.9919 2.9919 2.9957 2.9957 8.4205 8.4205 8.4207 8.4207 9.2324 9.2324 9.2339 9.2339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3532 ( 13520 PWs) bands (ev): -41.0443 -41.0443 -41.0443 -41.0443 -40.2245 -40.2245 -40.2245 -40.2245 -40.2141 -40.2141 -40.2141 -40.2141 -10.6405 -10.6405 -10.6404 -10.6404 -10.0199 -10.0199 -10.0199 -10.0199 -0.7725 -0.7725 -0.7717 -0.7717 -0.7078 -0.7078 -0.7074 -0.7074 0.7729 0.7729 0.7757 0.7757 1.2824 1.2824 1.2863 1.2863 2.0953 2.0953 2.1012 2.1012 2.9594 2.9594 2.9643 2.9643 8.9769 8.9769 8.9775 8.9775 9.3370 9.3370 9.3388 9.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 13488 PWs) bands (ev): -41.0455 -41.0455 -41.0436 -41.0436 -40.2381 -40.2381 -40.2336 -40.2336 -40.2050 -40.2050 -40.2000 -40.2000 -10.8635 -10.8635 -10.4761 -10.4761 -10.0149 -10.0149 -9.9725 -9.9725 -0.8671 -0.8671 -0.5257 -0.5257 -0.4646 -0.4646 -0.1050 -0.1050 0.4302 0.4302 0.8103 0.8103 0.9931 0.9931 1.0979 1.0979 2.2668 2.2668 2.5109 2.5109 2.6922 2.6922 2.9619 2.9619 7.0299 7.0299 7.6066 7.6066 7.7976 7.7976 8.4700 8.4700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1766 ( 13498 PWs) bands (ev): -41.0454 -41.0454 -41.0438 -41.0438 -40.2349 -40.2349 -40.2304 -40.2304 -40.2082 -40.2082 -40.2033 -40.2033 -10.8273 -10.8273 -10.5121 -10.5121 -10.0130 -10.0130 -9.9781 -9.9781 -0.8988 -0.8988 -0.6734 -0.6734 -0.2011 -0.2011 -0.0469 -0.0469 0.3334 0.3334 0.6743 0.6743 0.8388 0.8388 1.3632 1.3632 2.2749 2.2749 2.4895 2.4895 2.7289 2.7289 2.7504 2.7504 7.2704 7.2704 7.7641 7.7641 8.0699 8.0699 8.8768 8.8768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3532 ( 13489 PWs) bands (ev): -41.0449 -41.0449 -41.0443 -41.0443 -40.2267 -40.2267 -40.2220 -40.2220 -40.2165 -40.2165 -40.2116 -40.2116 -10.7313 -10.7313 -10.6090 -10.6090 -10.0100 -10.0100 -9.9861 -9.9861 -0.9591 -0.9591 -0.6218 -0.6218 -0.3097 -0.3097 0.1197 0.1197 0.3944 0.3944 0.5311 0.5311 0.8973 0.8973 1.3541 1.3541 2.2907 2.2907 2.4510 2.4510 2.4586 2.4586 2.7740 2.7740 7.8320 7.8320 8.2286 8.2286 8.5887 8.5887 9.3710 9.3710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 13511 PWs) bands (ev): -41.0449 -41.0449 -41.0438 -41.0438 -40.2374 -40.2374 -40.2348 -40.2348 -40.2039 -40.2039 -40.2011 -40.2011 -10.7666 -10.7666 -10.5309 -10.5309 -10.0333 -10.0333 -9.9880 -9.9880 -0.8563 -0.8563 -0.7278 -0.7278 -0.2275 -0.2275 -0.2020 -0.2020 0.2676 0.2676 0.6328 0.6328 0.6550 0.6550 0.7982 0.7982 2.5859 2.5859 2.7559 2.7559 2.7962 2.7962 3.0318 3.0318 7.5551 7.5551 8.1497 8.1497 8.6502 8.6502 8.9562 8.9562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1766 ( 13497 PWs) bands (ev): -41.0448 -41.0448 -41.0439 -41.0439 -40.2342 -40.2342 -40.2316 -40.2316 -40.2071 -40.2071 -40.2043 -40.2043 -10.7404 -10.7404 -10.5470 -10.5470 -10.0355 -10.0355 -9.9971 -9.9971 -0.9274 -0.9274 -0.8465 -0.8465 -0.3547 -0.3547 -0.0349 -0.0349 0.2272 0.2272 0.6118 0.6118 0.7138 0.7138 1.0625 1.0625 2.5476 2.5476 2.6894 2.6894 2.8528 2.8528 2.9555 2.9555 7.6809 7.6809 8.2748 8.2748 8.8132 8.8132 9.2313 9.2313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3532 ( 13518 PWs) bands (ev): -41.0445 -41.0445 -41.0442 -41.0442 -40.2259 -40.2259 -40.2232 -40.2232 -40.2155 -40.2155 -40.2128 -40.2128 -10.6745 -10.6745 -10.5971 -10.5971 -10.0383 -10.0383 -10.0118 -10.0118 -1.1095 -1.1095 -0.8664 -0.8664 -0.4225 -0.4225 -0.0960 -0.0960 0.2281 0.2281 0.5666 0.5666 1.0333 1.0333 1.3652 1.3652 2.3988 2.3988 2.6395 2.6395 2.8201 2.8201 2.9258 2.9258 8.0583 8.0583 8.4519 8.4519 9.2098 9.2098 9.3736 9.3736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 13514 PWs) bands (ev): -41.0442 -41.0442 -41.0442 -41.0442 -40.2362 -40.2362 -40.2362 -40.2362 -40.2025 -40.2025 -40.2025 -40.2025 -10.6399 -10.6399 -10.6399 -10.6399 -10.0176 -10.0176 -10.0176 -10.0176 -0.8283 -0.8283 -0.8283 -0.8283 -0.0973 -0.0973 -0.0973 -0.0973 0.1533 0.1533 0.1533 0.1533 0.7302 0.7302 0.7302 0.7302 2.7642 2.7642 2.7642 2.7642 2.9495 2.9495 2.9495 2.9495 8.2612 8.2612 8.2612 8.2612 9.6134 9.6135 9.6135 9.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1766 ( 13528 PWs) bands (ev): -41.0442 -41.0442 -41.0442 -41.0442 -40.2330 -40.2330 -40.2330 -40.2330 -40.2057 -40.2057 -40.2057 -40.2057 -10.6316 -10.6316 -10.6316 -10.6316 -10.0257 -10.0257 -10.0257 -10.0257 -0.9241 -0.9241 -0.9234 -0.9234 -0.3140 -0.3140 -0.3136 -0.3136 0.4358 0.4358 0.4402 0.4402 0.8296 0.8296 0.8345 0.8345 2.6589 2.6589 2.6645 2.6645 3.0077 3.0077 3.0128 3.0128 8.3211 8.3211 8.3213 8.3213 9.6669 9.6669 9.6690 9.6690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3532 ( 13516 PWs) bands (ev): -41.0442 -41.0442 -41.0442 -41.0442 -40.2246 -40.2246 -40.2246 -40.2246 -40.2142 -40.2142 -40.2142 -40.2142 -10.6177 -10.6177 -10.6176 -10.6176 -10.0395 -10.0395 -10.0395 -10.0395 -1.0766 -1.0766 -1.0762 -1.0762 -0.3749 -0.3749 -0.3745 -0.3745 0.3925 0.3925 0.3958 0.3958 1.2581 1.2581 1.2618 1.2618 2.5175 2.5175 2.5241 2.5241 3.0322 3.0322 3.0378 3.0378 8.4445 8.4445 8.4446 8.4446 9.6832 9.6832 9.6844 9.6844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 13476 PWs) bands (ev): -41.0444 -41.0444 -41.0438 -41.0438 -40.2371 -40.2371 -40.2356 -40.2356 -40.2033 -40.2033 -40.2017 -40.2017 -10.6793 -10.6793 -10.5243 -10.5243 -10.0825 -10.0825 -10.0285 -10.0285 -0.8476 -0.8476 -0.7623 -0.7623 -0.3349 -0.3349 -0.0638 -0.0638 0.0982 0.0982 0.4297 0.4297 0.4389 0.4389 0.4918 0.4918 2.7860 2.7860 2.9835 2.9835 3.0329 3.0329 3.1528 3.1528 8.0161 8.0161 8.6202 8.6202 9.2144 9.2144 9.5940 9.5940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1766 ( 13513 PWs) bands (ev): -41.0443 -41.0443 -41.0438 -41.0438 -40.2339 -40.2339 -40.2324 -40.2324 -40.2066 -40.2066 -40.2049 -40.2049 -10.6611 -10.6611 -10.5342 -10.5342 -10.0810 -10.0810 -10.0360 -10.0360 -1.0449 -1.0449 -0.9341 -0.9341 -0.3252 -0.3252 -0.1365 -0.1365 0.2175 0.2175 0.3520 0.3520 0.5126 0.5126 0.9184 0.9184 2.8683 2.8683 2.9476 2.9476 3.0407 3.0407 3.1520 3.1520 7.9062 7.9062 8.4272 8.4272 9.3358 9.3358 9.7422 9.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3532 ( 13530 PWs) bands (ev): -41.0442 -41.0442 -41.0440 -41.0440 -40.2255 -40.2255 -40.2239 -40.2239 -40.2150 -40.2150 -40.2134 -40.2134 -10.6175 -10.6175 -10.5643 -10.5643 -10.0784 -10.0784 -10.0482 -10.0482 -1.2840 -1.2840 -1.1112 -1.1112 -0.3072 -0.3072 -0.1231 -0.1231 0.0354 0.0354 0.2332 0.2332 1.0487 1.0487 1.3202 1.3202 2.8286 2.8286 2.9764 2.9764 3.0540 3.0540 3.1634 3.1634 7.8163 7.8163 8.2134 8.2134 9.2485 9.2485 10.0154 10.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 13494 PWs) bands (ev): -41.0439 -41.0439 -41.0439 -41.0439 -40.2365 -40.2365 -40.2365 -40.2365 -40.2025 -40.2025 -40.2025 -40.2025 -10.5779 -10.5779 -10.5779 -10.5779 -10.0783 -10.0783 -10.0783 -10.0783 -0.7959 -0.7959 -0.7959 -0.7959 -0.2760 -0.2760 -0.2760 -0.2760 0.1778 0.1778 0.1778 0.1778 0.4365 0.4365 0.4365 0.4365 2.8719 2.8719 2.8719 2.8719 3.2548 3.2548 3.2548 3.2548 8.6889 8.6889 8.6889 8.6889 9.5479 9.5479 9.5479 9.5479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1766 ( 13502 PWs) bands (ev): -41.0439 -41.0439 -41.0439 -41.0439 -40.2333 -40.2333 -40.2333 -40.2333 -40.2057 -40.2057 -40.2057 -40.2057 -10.5735 -10.5735 -10.5735 -10.5735 -10.0808 -10.0808 -10.0808 -10.0808 -1.0176 -1.0176 -1.0169 -1.0169 -0.3370 -0.3370 -0.3367 -0.3367 0.2497 0.2497 0.2534 0.2534 0.7024 0.7024 0.7062 0.7062 2.9246 2.9246 2.9269 2.9269 3.2631 3.2631 3.2650 3.2650 8.3041 8.3041 8.3043 8.3043 9.8279 9.8279 9.8279 9.8279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3532 ( 13512 PWs) bands (ev): -41.0439 -41.0439 -41.0439 -41.0439 -40.2248 -40.2248 -40.2248 -40.2248 -40.2143 -40.2143 -40.2143 -40.2143 -10.5661 -10.5661 -10.5661 -10.5661 -10.0848 -10.0848 -10.0848 -10.0848 -1.2678 -1.2678 -1.2674 -1.2674 -0.3511 -0.3511 -0.3508 -0.3508 0.1605 0.1605 0.1630 0.1630 1.1893 1.1893 1.1919 1.1919 2.9768 2.9768 2.9810 2.9810 3.2820 3.2820 3.2854 3.2854 7.8883 7.8883 7.8884 7.8884 9.9512 9.9512 9.9521 9.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 13456 PWs) bands (ev): -41.0438 -41.0438 -41.0438 -41.0438 -40.2366 -40.2366 -40.2366 -40.2366 -40.2025 -40.2025 -40.2025 -40.2025 -10.5402 -10.5402 -10.5402 -10.5402 -10.1156 -10.1156 -10.1156 -10.1156 -0.6983 -0.6983 -0.6983 -0.6983 -0.4881 -0.4881 -0.4881 -0.4881 0.1904 0.1904 0.1904 0.1904 0.3750 0.3750 0.3750 0.3750 2.8333 2.8333 2.8333 2.8333 3.4514 3.4514 3.4514 3.4514 9.0830 9.0830 9.0830 9.0830 9.5230 9.5230 9.5230 9.5230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1766 ( 13512 PWs) bands (ev): -41.0438 -41.0438 -41.0438 -41.0438 -40.2334 -40.2334 -40.2334 -40.2334 -40.2057 -40.2057 -40.2057 -40.2057 -10.5386 -10.5386 -10.5386 -10.5386 -10.1142 -10.1142 -10.1142 -10.1142 -1.0143 -1.0143 -1.0143 -1.0143 -0.4996 -0.4996 -0.4996 -0.4996 0.3201 0.3201 0.3201 0.3201 0.6286 0.6286 0.6286 0.6286 2.9360 2.9360 2.9360 2.9360 3.4566 3.4566 3.4566 3.4566 8.3213 8.3213 8.3213 8.3213 10.2698 10.2698 10.2698 10.2698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3532 ( 13532 PWs) bands (ev): -41.0438 -41.0438 -41.0438 -41.0438 -40.2248 -40.2248 -40.2248 -40.2248 -40.2143 -40.2143 -40.2143 -40.2143 -10.5359 -10.5359 -10.5359 -10.5359 -10.1119 -10.1119 -10.1119 -10.1119 -1.3151 -1.3151 -1.3151 -1.3151 -0.5207 -0.5207 -0.5207 -0.5207 0.2434 0.2434 0.2434 0.2434 1.1472 1.1472 1.1472 1.1472 3.0931 3.0931 3.0931 3.0931 3.4650 3.4650 3.4650 3.4650 7.6691 7.6691 7.6691 7.6691 10.5520 10.5520 10.5520 10.5520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1226 ev ! total energy = -184.37103196 Ry Harris-Foulkes estimate = -184.37103196 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.33828801 Ry hartree contribution = 45.39690746 Ry xc contribution = -51.25742023 Ry ewald contribution = -109.17223118 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li3BN2.save init_run : 3.82s CPU 4.45s WALL ( 1 calls) electrons : 51.18s CPU 53.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.83s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 44.59s CPU 46.45s WALL ( 8 calls) sum_band : 6.33s CPU 6.37s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.04s WALL ( 9 calls) newd : 0.17s CPU 0.19s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 510 calls) cegterg : 42.51s CPU 42.91s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.23s WALL ( 240 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 32.37s CPU 32.75s WALL ( 954 calls) s_psi : 1.68s CPU 1.67s WALL ( 954 calls) g_psi : 0.09s CPU 0.11s WALL ( 684 calls) cdiaghg : 4.99s CPU 5.15s WALL ( 924 calls) cegterg:over : 1.92s CPU 1.92s WALL ( 684 calls) cegterg:upda : 1.80s CPU 1.70s WALL ( 684 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 240 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 924 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 924 calls) cdiaghg:para : 0.26s CPU 0.29s WALL ( 1848 calls) Called by h_psi: h_psi:vloc : 28.41s CPU 28.76s WALL ( 954 calls) h_psi:vnl : 3.81s CPU 3.83s WALL ( 954 calls) add_vuspsi : 1.68s CPU 1.72s WALL ( 954 calls) General routines calbec : 2.78s CPU 2.77s WALL ( 1194 calls) fft : 0.06s CPU 0.06s WALL ( 167 calls) fftw : 31.48s CPU 31.87s WALL ( 173944 calls) Parallel routines fft_scatter : 11.15s CPU 11.18s WALL ( 174111 calls) PWSCF : 0m58.96s CPU 1m 7.84s WALL This run was terminated on: 15:43:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=