Program PWSCF v.5.1.1 starts on 20Jun2016 at 15: 7:20 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 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 32 32 9 1432 1432 211 Max 33 33 10 1437 1437 217 Sum 1565 1565 437 68855 68855 10279 bravais-lattice index = 14 lattice parameter (alat) = 6.9013 a.u. unit-cell volume = 489.2575 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 6.901279 celldm(2)= 1.000000 celldm(3)= 1.488499 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 1.488499 ) 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 0.671818 ) PseudoPot. # 1 for Li read from file: /home/autes/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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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: /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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 8 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1343635), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2687270), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1343635), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2687270), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1343635), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2687270), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1343635), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2687270), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1343635), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2687270), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1343635), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2687270), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1343635), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2687270), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1343635), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2687270), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1343635), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2687270), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1343635), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2687270), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 68855 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 374, 56) NL pseudopotentials 0.32 Mb ( 187, 112) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1437) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 374, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.19 Mb ( 112, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.96728, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 55.2 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 69.6 secs total energy = -377.04853299 Ry Harris-Foulkes estimate = -377.72250673 Ry estimated scf accuracy < 1.55017257 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 80.4 secs total energy = -377.31118853 Ry Harris-Foulkes estimate = -377.32633754 Ry estimated scf accuracy < 0.07274277 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 5.6 total cpu time spent up to now is 92.9 secs total energy = -377.30287970 Ry Harris-Foulkes estimate = -377.31362969 Ry estimated scf accuracy < 0.03023376 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 2.5 total cpu time spent up to now is 102.5 secs total energy = -377.30415564 Ry Harris-Foulkes estimate = -377.30448078 Ry estimated scf accuracy < 0.00115334 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 4.8 total cpu time spent up to now is 115.2 secs total energy = -377.30430670 Ry Harris-Foulkes estimate = -377.30431653 Ry estimated scf accuracy < 0.00006955 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 125.7 secs total energy = -377.30432087 Ry Harris-Foulkes estimate = -377.30432245 Ry estimated scf accuracy < 0.00001204 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 136.2 secs total energy = -377.30432360 Ry Harris-Foulkes estimate = -377.30432335 Ry estimated scf accuracy < 0.00000239 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 2.1 total cpu time spent up to now is 148.8 secs total energy = -377.30432399 Ry Harris-Foulkes estimate = -377.30432409 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 3.2 total cpu time spent up to now is 159.4 secs total energy = -377.30432403 Ry Harris-Foulkes estimate = -377.30432403 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 2.4 total cpu time spent up to now is 169.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8577 PWs) bands (ev): -45.6130 -45.6130 -45.5947 -45.5947 -44.5898 -44.5898 -38.9450 -38.9450 -38.4413 -38.4413 -38.3371 -38.3371 -17.7395 -17.7395 -17.7217 -17.7217 -17.5863 -17.5863 -17.5763 -17.5763 -17.5201 -17.5201 -17.4875 -17.4875 -16.6569 -16.6569 -16.4930 -16.4930 -16.4829 -16.4829 -5.1383 -5.1383 -4.5660 -4.5660 4.6201 4.6201 5.6831 5.6831 5.6923 5.6923 6.8635 6.8635 6.9699 6.9699 6.9808 6.9808 9.7687 9.7687 10.4014 10.4014 13.6560 13.6560 13.6603 13.6603 13.8882 13.8882 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 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 0.1344 ( 8617 PWs) bands (ev): -45.6114 -45.6114 -45.5963 -45.5963 -44.5898 -44.5898 -38.9450 -38.9450 -38.4414 -38.4414 -38.3371 -38.3371 -17.7385 -17.7385 -17.7223 -17.7223 -17.5874 -17.5874 -17.5716 -17.5716 -17.5201 -17.5201 -17.4910 -17.4910 -16.6574 -16.6574 -16.4938 -16.4938 -16.4829 -16.4829 -5.0809 -5.0809 -4.6168 -4.6168 4.7158 4.7158 5.7511 5.7511 5.7606 5.7606 6.4290 6.4290 6.8457 6.8457 6.8563 6.8563 10.2579 10.2579 10.6260 10.6260 13.8233 13.8233 13.9442 13.9442 13.9468 13.9468 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 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 0.2687 ( 8625 PWs) bands (ev): -45.6077 -45.6077 -45.6000 -45.6000 -44.5897 -44.5897 -38.9449 -38.9449 -38.4415 -38.4415 -38.3372 -38.3372 -17.7369 -17.7369 -17.7231 -17.7231 -17.5880 -17.5880 -17.5647 -17.5647 -17.5198 -17.5198 -17.4974 -17.4974 -16.6582 -16.6582 -16.4951 -16.4951 -16.4829 -16.4829 -4.9329 -4.9329 -4.7539 -4.7539 5.0254 5.0254 5.6962 5.6962 5.9025 5.9025 5.9126 5.9126 6.6086 6.6086 6.6177 6.6177 10.9450 10.9450 11.1237 11.1237 13.7384 13.7384 14.6185 14.6185 14.6202 14.6202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 8609 PWs) bands (ev): -45.6112 -45.6112 -45.5947 -45.5947 -44.5906 -44.5906 -38.9451 -38.9451 -38.4389 -38.4389 -38.3400 -38.3400 -17.7534 -17.7307 -17.7299 -17.7211 -17.6044 -17.5913 -17.5770 -17.5660 -17.5230 -17.5203 -17.4925 -17.4897 -16.6613 -16.6460 -16.4981 -16.4878 -16.4815 -16.4814 -5.0699 -5.0699 -4.5450 -4.5443 4.6926 4.6930 5.2882 5.2888 5.7592 5.7592 6.3705 6.3712 6.7207 6.7212 6.9316 6.9316 10.2387 10.2391 10.9526 10.9528 13.7672 13.7678 13.8107 13.8108 14.1740 14.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1344 ( 8623 PWs) bands (ev): -45.6098 -45.6098 -45.5961 -45.5961 -44.5906 -44.5906 -38.9450 -38.9450 -38.4390 -38.4390 -38.3400 -38.3400 -17.7507 -17.7367 -17.7239 -17.7229 -17.6040 -17.5901 -17.5753 -17.5657 -17.5220 -17.5197 -17.4946 -17.4933 -16.6620 -16.6460 -16.4990 -16.4879 -16.4817 -16.4815 -5.0160 -5.0159 -4.5900 -4.5894 4.6561 4.6564 5.4703 5.4706 5.8229 5.8230 5.9754 5.9755 6.7518 6.7521 6.8225 6.8225 10.5661 10.5665 11.1541 11.1542 13.9655 13.9655 14.0365 14.0365 14.1211 14.1216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2687 ( 8637 PWs) bands (ev): -45.6064 -45.6064 -45.5995 -45.5995 -44.5906 -44.5906 -38.9450 -38.9450 -38.4391 -38.4391 -38.3401 -38.3401 -17.7447 -17.7403 -17.7298 -17.7177 -17.6026 -17.5889 -17.5734 -17.5638 -17.5215 -17.5168 -17.5010 -17.4977 -16.6630 -16.6459 -16.5003 -16.4881 -16.4821 -16.4814 -4.8785 -4.8782 -4.7132 -4.7128 4.7218 4.7219 5.3318 5.3320 5.9604 5.9612 5.9679 5.9690 6.5026 6.5031 6.6097 6.6098 11.1592 11.1596 11.5841 11.5846 13.9736 13.9747 14.2203 14.2220 14.5373 14.5375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 8628 PWs) bands (ev): -45.6068 -45.6068 -45.5950 -45.5950 -44.5925 -44.5925 -38.9453 -38.9453 -38.4329 -38.4329 -38.3471 -38.3471 -17.7675 -17.7456 -17.7267 -17.7242 -17.6290 -17.6018 -17.5714 -17.5682 -17.5262 -17.5235 -17.4997 -17.4968 -16.6579 -16.6396 -16.5003 -16.4944 -16.4751 -16.4685 -4.8939 -4.8936 -4.5141 -4.5131 4.6190 4.6214 4.9286 4.9300 5.3678 5.3681 5.9575 5.9575 6.3095 6.3096 6.7945 6.7945 11.0439 11.0449 12.0760 12.0764 13.7993 13.8004 14.2352 14.2352 14.4400 14.4432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1344 ( 8651 PWs) bands (ev): -45.6059 -45.6059 -45.5960 -45.5960 -44.5925 -44.5925 -38.9453 -38.9453 -38.4330 -38.4330 -38.3472 -38.3472 -17.7652 -17.7474 -17.7264 -17.7238 -17.6288 -17.6017 -17.5723 -17.5702 -17.5237 -17.5221 -17.5005 -17.4992 -16.6583 -16.6392 -16.5004 -16.4942 -16.4753 -16.4685 -4.8511 -4.8510 -4.5423 -4.5415 4.3255 4.3261 4.9895 4.9898 5.4397 5.4397 6.0066 6.0066 6.4574 6.4575 6.7246 6.7246 11.1660 11.1669 12.2141 12.2143 13.7056 13.7062 14.2355 14.2355 14.3888 14.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2687 ( 8629 PWs) bands (ev): -45.6037 -45.6037 -45.5981 -45.5981 -44.5925 -44.5925 -38.9451 -38.9451 -38.4331 -38.4331 -38.3472 -38.3472 -17.7612 -17.7501 -17.7302 -17.7192 -17.6281 -17.6020 -17.5747 -17.5722 -17.5217 -17.5187 -17.5039 -17.5009 -16.6588 -16.6385 -16.5007 -16.4939 -16.4755 -16.4686 -4.7461 -4.7459 -4.6239 -4.6234 4.1462 4.1466 4.6166 4.6177 5.9881 5.9882 6.1139 6.1139 6.4158 6.4159 6.5843 6.5843 11.5201 11.5213 12.4141 12.4162 13.4572 13.4579 14.1472 14.1496 14.2609 14.2610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 8666 PWs) bands (ev): -45.6024 -45.6024 -45.5962 -45.5962 -44.5940 -44.5940 -38.9455 -38.9455 -38.4272 -38.4272 -38.3537 -38.3537 -17.7718 -17.7625 -17.7266 -17.7266 -17.6362 -17.6222 -17.5689 -17.5687 -17.5280 -17.5269 -17.5037 -17.5027 -16.6508 -16.6430 -16.5017 -16.4999 -16.4642 -16.4607 -4.6903 -4.6897 -4.5461 -4.5451 4.2917 4.2928 4.6522 4.6527 5.2555 5.2559 5.8214 5.8214 6.2275 6.2275 6.5723 6.5723 11.9221 11.9235 12.9291 12.9320 13.1923 13.1946 14.2214 14.2217 14.7197 14.7197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1344 ( 8649 PWs) bands (ev): -45.6022 -45.6022 -45.5964 -45.5964 -44.5940 -44.5940 -38.9454 -38.9454 -38.4273 -38.4273 -38.3537 -38.3537 -17.7707 -17.7625 -17.7275 -17.7259 -17.6369 -17.6234 -17.5710 -17.5707 -17.5258 -17.5253 -17.5037 -17.5033 -16.6506 -16.6426 -16.5014 -16.4995 -16.4642 -16.4606 -4.6671 -4.6666 -4.5494 -4.5486 4.0818 4.0821 4.3212 4.3213 5.6509 5.6510 6.0494 6.0496 6.2472 6.2472 6.5532 6.5532 11.8787 11.8802 12.7662 12.7694 13.3022 13.3047 14.2433 14.2433 14.3433 14.3434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2687 ( 8620 PWs) bands (ev): -45.6018 -45.6018 -45.5968 -45.5968 -44.5941 -44.5941 -38.9453 -38.9453 -38.4274 -38.4274 -38.3537 -38.3537 -17.7692 -17.7631 -17.7282 -17.7239 -17.6380 -17.6255 -17.5744 -17.5741 -17.5233 -17.5228 -17.5039 -17.5031 -16.6504 -16.6419 -16.5008 -16.4989 -16.4642 -16.4604 -4.6167 -4.6167 -4.5672 -4.5670 3.8262 3.8271 4.0110 4.0122 6.1158 6.1159 6.2829 6.2833 6.2877 6.2882 6.5153 6.5153 11.8618 11.8635 12.4370 12.4399 13.5908 13.5925 13.9833 13.9833 14.2900 14.2911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 8620 PWs) bands (ev): -45.6095 -45.6095 -45.5946 -45.5946 -44.5915 -44.5915 -38.9452 -38.9452 -38.4369 -38.4369 -38.3425 -38.3425 -17.7579 -17.7353 -17.7347 -17.7198 -17.6051 -17.6003 -17.5912 -17.5550 -17.5247 -17.5211 -17.4968 -17.4922 -16.6620 -16.6407 -16.4979 -16.4892 -16.4866 -16.4716 -5.0078 -5.0078 -4.5271 -4.5263 4.7627 4.7630 5.2689 5.2700 5.4930 5.4935 6.1711 6.1712 6.5949 6.6007 6.6238 6.6299 10.5691 10.5692 11.4596 11.4603 13.6768 13.6768 14.1544 14.1547 14.4271 14.4278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1344 ( 8627 PWs) bands (ev): -45.6082 -45.6082 -45.5959 -45.5959 -44.5915 -44.5915 -38.9451 -38.9451 -38.4370 -38.4370 -38.3426 -38.3426 -17.7552 -17.7397 -17.7332 -17.7187 -17.6077 -17.5959 -17.5903 -17.5568 -17.5241 -17.5191 -17.4985 -17.4952 -16.6625 -16.6405 -16.4987 -16.4890 -16.4866 -16.4718 -4.9573 -4.9572 -4.5670 -4.5662 4.6301 4.6310 5.4861 5.4869 5.5599 5.5615 5.8320 5.8343 6.5096 6.5103 6.7278 6.7287 10.8347 10.8350 11.6496 11.6502 13.9233 13.9238 14.1507 14.1513 14.3803 14.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2687 ( 8626 PWs) bands (ev): -45.6051 -45.6051 -45.5990 -45.5990 -44.5914 -44.5914 -38.9450 -38.9450 -38.4371 -38.4371 -38.3426 -38.3426 -17.7480 -17.7427 -17.7391 -17.7151 -17.6084 -17.5921 -17.5895 -17.5585 -17.5240 -17.5145 -17.5028 -17.4996 -16.6633 -16.6401 -16.4999 -16.4888 -16.4865 -16.4722 -4.8297 -4.8293 -4.6773 -4.6768 4.5830 4.5836 5.1955 5.1958 5.7185 5.7197 6.0784 6.0826 6.3065 6.3090 6.5830 6.5839 11.3720 11.3722 12.0401 12.0403 13.8910 13.8927 14.1245 14.1267 14.5314 14.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 8641 PWs) bands (ev): -45.6053 -45.6053 -45.5948 -45.5948 -44.5934 -44.5934 -38.9453 -38.9453 -38.4319 -38.4319 -38.3486 -38.3486 -17.7685 -17.7472 -17.7396 -17.7203 -17.6293 -17.6019 -17.5987 -17.5532 -17.5278 -17.5225 -17.5037 -17.4987 -16.6596 -16.6368 -16.5025 -16.4953 -16.4774 -16.4587 -4.8485 -4.8482 -4.5025 -4.5015 4.7266 4.7291 4.9811 4.9829 5.3788 5.3791 5.6267 5.6269 6.2576 6.2585 6.4709 6.4709 11.0897 11.0901 12.4709 12.4726 13.6067 13.6080 14.0337 14.0339 14.7266 14.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1344 ( 8643 PWs) bands (ev): -45.6044 -45.6044 -45.5956 -45.5956 -44.5934 -44.5934 -38.9453 -38.9453 -38.4320 -38.4320 -38.3486 -38.3486 -17.7667 -17.7484 -17.7406 -17.7193 -17.6297 -17.6044 -17.5961 -17.5562 -17.5268 -17.5198 -17.5046 -17.5003 -16.6596 -16.6364 -16.5025 -16.4949 -16.4774 -16.4588 -4.8086 -4.8084 -4.5271 -4.5261 4.4052 4.4062 5.0272 5.0278 5.4147 5.4155 5.7545 5.7561 6.3379 6.3389 6.4573 6.4578 11.2814 11.2818 12.6128 12.6144 13.4570 13.4586 14.1338 14.1355 14.5928 14.5957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2687 ( 8624 PWs) bands (ev): -45.6024 -45.6024 -45.5976 -45.5976 -44.5934 -44.5934 -38.9451 -38.9451 -38.4321 -38.4321 -38.3487 -38.3487 -17.7629 -17.7503 -17.7438 -17.7165 -17.6303 -17.6068 -17.5938 -17.5603 -17.5259 -17.5152 -17.5052 -17.5039 -16.6597 -16.6357 -16.5023 -16.4943 -16.4774 -16.4590 -4.7116 -4.7111 -4.5993 -4.5987 4.1972 4.1979 4.6764 4.6777 5.7032 5.7049 6.0147 6.0175 6.2616 6.2626 6.4630 6.4634 11.7080 11.7087 12.8606 12.8612 13.1916 13.1921 14.0763 14.0797 14.5397 14.5436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 8650 PWs) bands (ev): -45.6010 -45.6010 -45.5958 -45.5958 -44.5949 -44.5949 -38.9455 -38.9455 -38.4273 -38.4273 -38.3541 -38.3541 -17.7741 -17.7605 -17.7417 -17.7224 -17.6407 -17.6175 -17.5961 -17.5539 -17.5314 -17.5235 -17.5064 -17.5044 -16.6551 -16.6398 -16.5071 -16.4996 -16.4655 -16.4495 -4.6645 -4.6639 -4.5343 -4.5334 4.4105 4.4114 4.7406 4.7409 5.2865 5.2871 5.7368 5.7395 5.9887 5.9923 6.3165 6.3167 11.6485 11.6490 12.5098 12.5105 13.5346 13.5350 14.4081 14.4083 14.6664 14.6678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1344 ( 8622 PWs) bands (ev): -45.6008 -45.6008 -45.5960 -45.5960 -44.5949 -44.5949 -38.9454 -38.9454 -38.4273 -38.4273 -38.3541 -38.3541 -17.7733 -17.7606 -17.7429 -17.7217 -17.6401 -17.6224 -17.5946 -17.5567 -17.5299 -17.5212 -17.5068 -17.5048 -16.6546 -16.6394 -16.5066 -16.4992 -16.4653 -16.4496 -4.6428 -4.6422 -4.5365 -4.5357 4.2031 4.2036 4.4279 4.4284 5.6116 5.6125 5.8990 5.9020 6.0694 6.0739 6.2972 6.2980 11.7508 11.7514 12.5092 12.5097 13.5220 13.5223 14.3413 14.3420 14.6916 14.6949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2687 ( 8637 PWs) bands (ev): -45.6004 -45.6004 -45.5964 -45.5964 -44.5949 -44.5949 -38.9453 -38.9453 -38.4275 -38.4275 -38.3542 -38.3542 -17.7722 -17.7609 -17.7448 -17.7197 -17.6401 -17.6284 -17.5933 -17.5610 -17.5283 -17.5177 -17.5065 -17.5059 -16.6539 -16.6388 -16.5057 -16.4985 -16.4649 -16.4497 -4.5961 -4.5955 -4.5514 -4.5509 3.9503 3.9514 4.1313 4.1327 5.8928 5.8962 6.0816 6.0852 6.2054 6.2122 6.2833 6.2883 12.0005 12.0014 12.5805 12.5818 13.3861 13.3870 14.0377 14.0404 14.6572 14.6604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 8660 PWs) bands (ev): -45.6016 -45.6016 -45.5945 -45.5945 -44.5953 -44.5953 -38.9454 -38.9454 -38.4295 -38.4295 -38.3521 -38.3521 -17.7726 -17.7555 -17.7507 -17.7232 -17.6330 -17.6291 -17.5977 -17.5536 -17.5291 -17.5223 -17.5101 -17.5033 -16.6601 -16.6367 -16.5088 -16.5026 -16.4652 -16.4448 -4.7330 -4.7330 -4.4873 -4.4863 4.9830 4.9832 5.0545 5.0569 5.1474 5.1487 5.2555 5.2570 6.0030 6.0114 6.0748 6.0814 10.9650 10.9651 12.2493 12.2499 13.9254 13.9254 13.9940 13.9950 15.2611 15.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1344 ( 8647 PWs) bands (ev): -45.6010 -45.6010 -45.5951 -45.5951 -44.5953 -44.5953 -38.9453 -38.9453 -38.4295 -38.4295 -38.3521 -38.3521 -17.7716 -17.7573 -17.7509 -17.7225 -17.6363 -17.6279 -17.5968 -17.5562 -17.5290 -17.5192 -17.5112 -17.5036 -16.6597 -16.6361 -16.5084 -16.5018 -16.4652 -16.4449 -4.7018 -4.7014 -4.5014 -4.5004 4.5479 4.5493 4.9928 4.9942 5.1910 5.1922 5.5612 5.5625 5.9688 5.9723 6.1782 6.1806 11.2913 11.2914 12.3525 12.3534 13.8231 13.8251 14.1889 14.1901 14.7762 14.7796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2687 ( 8639 PWs) bands (ev): -45.5995 -45.5995 -45.5965 -45.5965 -44.5953 -44.5953 -38.9451 -38.9451 -38.4297 -38.4297 -38.3521 -38.3521 -17.7683 -17.7619 -17.7516 -17.7209 -17.6413 -17.6264 -17.5955 -17.5602 -17.5290 -17.5139 -17.5105 -17.5073 -16.6589 -16.6352 -16.5075 -16.5006 -16.4651 -16.4451 -4.6285 -4.6277 -4.5469 -4.5461 4.2687 4.2693 4.7239 4.7258 5.3496 5.3507 5.6055 5.6061 6.0967 6.0983 6.2689 6.2706 11.9709 11.9713 12.7130 12.7146 13.4219 13.4236 13.8852 13.8856 14.9156 14.9193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 8653 PWs) bands (ev): -45.5979 -45.5979 -45.5949 -45.5949 -44.5969 -44.5969 -38.9454 -38.9454 -38.4273 -38.4273 -38.3550 -38.3550 -17.7778 -17.7630 -17.7545 -17.7278 -17.6474 -17.6352 -17.5974 -17.5577 -17.5315 -17.5244 -17.5105 -17.5075 -16.6584 -16.6413 -16.5143 -16.5083 -16.4514 -16.4356 -4.6018 -4.6014 -4.5112 -4.5105 4.6960 4.6963 4.8941 4.8945 5.3409 5.3425 5.3693 5.3704 5.7529 5.7596 5.9189 5.9219 10.9389 10.9391 11.4178 11.4182 14.1174 14.1180 14.8390 14.8427 15.2334 15.2348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1344 ( 8641 PWs) bands (ev): -45.5978 -45.5978 -45.5951 -45.5951 -44.5969 -44.5969 -38.9453 -38.9453 -38.4274 -38.4274 -38.3550 -38.3550 -17.7775 -17.7651 -17.7545 -17.7277 -17.6468 -17.6394 -17.5960 -17.5594 -17.5311 -17.5218 -17.5114 -17.5076 -16.6574 -16.6406 -16.5134 -16.5073 -16.4513 -16.4357 -4.5841 -4.5835 -4.5102 -4.5093 4.5230 4.5237 4.6874 4.6888 5.2966 5.2981 5.5776 5.5791 5.8054 5.8115 5.9598 5.9632 11.2774 11.2781 11.6518 11.6527 14.2479 14.2494 14.5853 14.5866 14.9986 15.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2687 ( 8627 PWs) bands (ev): -45.5974 -45.5974 -45.5954 -45.5954 -44.5969 -44.5969 -38.9451 -38.9451 -38.4276 -38.4276 -38.3551 -38.3551 -17.7768 -17.7680 -17.7551 -17.7271 -17.6501 -17.6415 -17.5943 -17.5621 -17.5307 -17.5165 -17.5123 -17.5093 -16.6559 -16.6395 -16.5119 -16.5058 -16.4510 -16.4358 -4.5474 -4.5465 -4.5162 -4.5154 4.2853 4.2864 4.4636 4.4655 5.3741 5.3759 5.6142 5.6152 5.8929 5.8957 6.0194 6.0221 12.1025 12.1045 12.3574 12.3598 13.4435 13.4458 13.8124 13.8133 15.1864 15.1899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 8662 PWs) bands (ev): -45.5952 -45.5952 -45.5943 -45.5943 -44.5985 -44.5985 -38.9453 -38.9453 -38.4274 -38.4274 -38.3558 -38.3558 -17.7801 -17.7745 -17.7510 -17.7373 -17.6535 -17.6517 -17.5870 -17.5685 -17.5312 -17.5287 -17.5111 -17.5091 -16.6573 -16.6479 -16.5190 -16.5163 -16.4356 -16.4276 -4.5374 -4.5374 -4.5051 -4.5046 4.7909 4.7912 4.8837 4.8837 5.2142 5.2171 5.4895 5.4898 5.5979 5.6045 5.7954 5.7980 10.4367 10.4367 10.6020 10.6024 14.0266 14.0268 15.0210 15.0212 15.7974 15.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1344 ( 8651 PWs) bands (ev): -45.5952 -45.5952 -45.5944 -45.5944 -44.5985 -44.5985 -38.9452 -38.9452 -38.4275 -38.4275 -38.3558 -38.3558 -17.7803 -17.7762 -17.7515 -17.7380 -17.6549 -17.6532 -17.5865 -17.5691 -17.5308 -17.5267 -17.5116 -17.5095 -16.6560 -16.6469 -16.5178 -16.5150 -16.4355 -16.4277 -4.5256 -4.5250 -4.4990 -4.4983 4.7861 4.7867 4.8930 4.8949 5.0739 5.0755 5.4161 5.4187 5.5345 5.5393 5.7798 5.7815 10.9008 10.9019 11.0172 11.0185 14.2866 14.2869 14.9477 14.9483 15.2488 15.2502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2687 ( 8640 PWs) bands (ev): -45.5950 -45.5950 -45.5946 -45.5946 -44.5985 -44.5985 -38.9450 -38.9450 -38.4277 -38.4277 -38.3558 -38.3558 -17.7805 -17.7789 -17.7523 -17.7391 -17.6594 -17.6532 -17.5859 -17.5700 -17.5299 -17.5232 -17.5122 -17.5111 -16.6540 -16.6452 -16.5158 -16.5130 -16.4354 -16.4277 -4.5032 -4.5023 -4.4919 -4.4910 4.7000 4.7006 4.8349 4.8382 5.0714 5.0722 5.2556 5.2576 5.5276 5.5286 5.6620 5.6631 11.9930 11.9960 12.0774 12.0805 13.6403 13.6417 13.8919 13.8932 14.9480 14.9502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1482 ev ! total energy = -377.30432403 Ry Harris-Foulkes estimate = -377.30432403 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.58177684 Ry hartree contribution = 125.03852828 Ry xc contribution = -67.45681821 Ry ewald contribution = -214.30425726 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na3Li3N2.save init_run : 8.73s CPU 24.38s WALL ( 1 calls) electrons : 109.71s CPU 114.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 7.75s WALL ( 1 calls) potinit : 0.51s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 94.32s CPU 96.45s WALL ( 10 calls) sum_band : 13.93s CPU 14.77s WALL ( 10 calls) v_of_rho : 0.36s CPU 1.71s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.35s CPU 1.13s WALL ( 11 calls) newd : 0.76s CPU 1.31s WALL ( 11 calls) mix_rho : 0.21s CPU 1.44s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.32s WALL ( 630 calls) cegterg : 91.61s CPU 93.47s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.51s WALL ( 300 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 59.04s CPU 60.76s WALL ( 1249 calls) s_psi : 3.11s CPU 3.28s WALL ( 1249 calls) g_psi : 0.12s CPU 0.13s WALL ( 919 calls) cdiaghg : 16.58s CPU 16.60s WALL ( 1219 calls) cegterg:over : 6.61s CPU 6.37s WALL ( 919 calls) cegterg:upda : 1.65s CPU 1.97s WALL ( 919 calls) cegterg:last : 0.90s CPU 1.01s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 50.82s CPU 51.39s WALL ( 1249 calls) h_psi:vnl : 8.09s CPU 9.18s WALL ( 1249 calls) add_vuspsi : 2.42s CPU 2.83s WALL ( 1249 calls) General routines calbec : 7.90s CPU 8.37s WALL ( 1549 calls) fft : 0.51s CPU 2.58s WALL ( 205 calls) fftw : 58.83s CPU 59.23s WALL ( 200464 calls) Parallel routines fft_scatter : 37.82s CPU 37.52s WALL ( 200669 calls) PWSCF : 2m 6.81s CPU 3m 5.66s WALL This run was terminated on: 15:10:22 20Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=