Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:52:12 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 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 51 51 14 2291 2291 334 Max 52 52 15 2294 2294 339 Sum 1853 1853 509 82519 82519 12119 bravais-lattice index = 14 lattice parameter (alat) = 7.4928 a.u. unit-cell volume = 583.9307 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 7.492764 celldm(2)= 1.000000 celldm(3)= 1.388146 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 1.388146 ) 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 0.720385 ) 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 Na read from file: /users/gautes/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: /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) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with 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 = 5 180 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 ) ( 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 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 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1440770), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2881541), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1440770), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2881541), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1440770), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2881541), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1440770), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2881541), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1440770), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2881541), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1440770), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2881541), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1440770), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2881541), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1440770), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2881541), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1440770), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2881541), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1440770), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2881541), 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: 82519 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 582, 42) NL pseudopotentials 0.50 Mb ( 291, 112) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.02 Mb ( 2294) G-vector shells 0.01 Mb ( 1069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 582, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.14 Mb ( 112, 2, 42) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 33.97065, renormalised to 34.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 6.9 secs total energy = -211.91536608 Ry Harris-Foulkes estimate = -212.80239803 Ry estimated scf accuracy < 1.16920106 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 4.1 total cpu time spent up to now is 11.2 secs total energy = -211.92602827 Ry Harris-Foulkes estimate = -213.38459052 Ry estimated scf accuracy < 4.05189264 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -212.54719102 Ry Harris-Foulkes estimate = -212.55059412 Ry estimated scf accuracy < 0.01014392 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 5.5 total cpu time spent up to now is 19.4 secs total energy = -212.54784189 Ry Harris-Foulkes estimate = -212.54984974 Ry estimated scf accuracy < 0.00341554 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.8 total cpu time spent up to now is 23.5 secs total energy = -212.54827719 Ry Harris-Foulkes estimate = -212.55042186 Ry estimated scf accuracy < 0.00689808 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.5 total cpu time spent up to now is 26.8 secs total energy = -212.54923134 Ry Harris-Foulkes estimate = -212.54924247 Ry estimated scf accuracy < 0.00002234 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 3.3 total cpu time spent up to now is 30.5 secs total energy = -212.54923958 Ry Harris-Foulkes estimate = -212.54923940 Ry estimated scf accuracy < 0.00000065 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.9 total cpu time spent up to now is 34.3 secs total energy = -212.54923973 Ry Harris-Foulkes estimate = -212.54923976 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10265 PWs) bands (ev): -48.5791 -48.5791 -42.9013 -42.9013 -41.7312 -41.7312 -41.7156 -41.7156 -41.7021 -41.7021 -41.6832 -41.6832 -20.6564 -20.6564 -20.4839 -20.4839 -20.4727 -20.4727 -7.9608 -7.9608 -7.5393 -7.5393 1.6122 1.6122 2.2579 2.2579 2.2656 2.2656 3.7349 3.7349 3.7484 3.7484 3.7576 3.7576 5.2390 5.2390 6.0976 6.0976 9.5686 9.5687 9.7351 9.7352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1441 ( 10298 PWs) bands (ev): -48.5791 -48.5791 -42.9013 -42.9013 -41.7298 -41.7298 -41.7171 -41.7171 -41.7003 -41.7003 -41.6850 -41.6850 -20.6564 -20.6564 -20.4839 -20.4839 -20.4729 -20.4729 -7.9213 -7.9213 -7.5805 -7.5805 1.7201 1.7201 2.3671 2.3671 2.3748 2.3748 3.2813 3.2813 3.5601 3.5601 3.5701 3.5701 5.7749 5.7749 6.3234 6.3234 9.6886 9.6886 9.6906 9.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2882 ( 10318 PWs) bands (ev): -48.5791 -48.5791 -42.9013 -42.9013 -41.7262 -41.7262 -41.7208 -41.7208 -41.6956 -41.6956 -41.6897 -41.6897 -20.6565 -20.6565 -20.4839 -20.4839 -20.4733 -20.4733 -7.8175 -7.8175 -7.6872 -7.6872 2.0450 2.0450 2.5885 2.5885 2.6638 2.6638 2.6716 2.6716 3.1576 3.1576 3.1670 3.1670 6.5444 6.5444 6.7484 6.7484 9.5395 9.5395 9.6628 9.6665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 10282 PWs) bands (ev): -48.5789 -48.5789 -42.9009 -42.9009 -41.7300 -41.7300 -41.7140 -41.7140 -41.7038 -41.7038 -41.6847 -41.6847 -20.6570 -20.6570 -20.4848 -20.4848 -20.4732 -20.4732 -7.9233 -7.9233 -7.5382 -7.5382 1.6719 1.6719 2.0046 2.0046 2.3616 2.3616 3.1550 3.1550 3.5761 3.5761 3.7183 3.7183 5.7306 5.7306 6.5038 6.5038 9.5535 9.5535 9.7586 9.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1441 ( 10282 PWs) bands (ev): -48.5789 -48.5789 -42.9009 -42.9009 -41.7285 -41.7285 -41.7155 -41.7155 -41.7020 -41.7020 -41.6865 -41.6865 -20.6571 -20.6571 -20.4848 -20.4848 -20.4734 -20.4734 -7.8865 -7.8865 -7.5750 -7.5750 1.6194 1.6194 2.2816 2.2816 2.4660 2.4660 2.7061 2.7061 3.5614 3.5614 3.6487 3.6487 6.0006 6.0006 6.7004 6.7004 9.5259 9.5259 9.6424 9.6424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2882 ( 10291 PWs) bands (ev): -48.5789 -48.5789 -42.9009 -42.9009 -41.7247 -41.7247 -41.7193 -41.7193 -41.6972 -41.6972 -41.6913 -41.6913 -20.6572 -20.6572 -20.4848 -20.4848 -20.4737 -20.4737 -7.7902 -7.7902 -7.6713 -7.6713 1.7389 1.7389 2.1235 2.1235 2.7491 2.7491 2.8019 2.8019 3.1960 3.1960 3.3352 3.3352 6.6080 6.6080 7.0303 7.0303 9.1793 9.1793 9.4635 9.4635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 10302 PWs) bands (ev): -48.5786 -48.5786 -42.9001 -42.9001 -41.7265 -41.7265 -41.7093 -41.7093 -41.7084 -41.7084 -41.6891 -41.6891 -20.6585 -20.6585 -20.4869 -20.4869 -20.4739 -20.4739 -7.8255 -7.8255 -7.5479 -7.5479 1.5850 1.5850 1.8526 1.8526 2.2845 2.2845 2.6368 2.6368 3.1478 3.1478 3.6149 3.6149 6.4201 6.4201 7.3014 7.3014 9.1730 9.1730 9.7353 9.8671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1441 ( 10312 PWs) bands (ev): -48.5786 -48.5786 -42.9001 -42.9001 -41.7249 -41.7249 -41.7110 -41.7110 -41.7065 -41.7065 -41.6909 -41.6909 -20.6586 -20.6586 -20.4869 -20.4869 -20.4741 -20.4741 -7.7970 -7.7970 -7.5722 -7.5722 1.3218 1.3218 1.9228 1.9228 2.3320 2.3320 2.7236 2.7236 3.3936 3.3936 3.5183 3.5183 6.4456 6.4456 7.4015 7.4015 9.0517 9.0517 9.3103 9.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2882 ( 10309 PWs) bands (ev): -48.5786 -48.5786 -42.9001 -42.9001 -41.7208 -41.7208 -41.7152 -41.7152 -41.7017 -41.7017 -41.6957 -41.6957 -20.6587 -20.6587 -20.4869 -20.4869 -20.4744 -20.4744 -7.7251 -7.7251 -7.6375 -7.6375 1.2411 1.2411 1.4691 1.4691 2.9549 2.9549 2.9677 2.9677 3.2677 3.2677 3.4203 3.4203 6.6856 6.6856 7.3810 7.3810 8.8721 8.8721 8.9551 8.9551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 10336 PWs) bands (ev): -48.5784 -48.5784 -42.8994 -42.8994 -41.7212 -41.7212 -41.7146 -41.7146 -41.7027 -41.7027 -41.6955 -41.6955 -20.6598 -20.6598 -20.4887 -20.4887 -20.4743 -20.4743 -7.7101 -7.7101 -7.5915 -7.5915 1.4170 1.4170 1.6558 1.6558 2.1378 2.1378 2.6797 2.6797 3.0081 3.0081 3.3846 3.3846 6.9180 6.9180 7.9493 7.9493 8.8642 8.8642 9.2711 9.2711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1441 ( 10306 PWs) bands (ev): -48.5784 -48.5784 -42.8994 -42.8994 -41.7194 -41.7194 -41.7128 -41.7128 -41.7044 -41.7044 -41.6973 -41.6973 -20.6599 -20.6599 -20.4887 -20.4887 -20.4745 -20.4745 -7.6956 -7.6956 -7.5982 -7.5982 1.1593 1.1593 1.3600 1.3600 2.5818 2.5818 2.9925 2.9925 3.0573 3.0573 3.3651 3.3651 6.8400 6.8400 7.7557 7.7557 8.9025 8.9025 8.9314 8.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2882 ( 10312 PWs) bands (ev): -48.5784 -48.5784 -42.8994 -42.8994 -41.7149 -41.7149 -41.7094 -41.7094 -41.7077 -41.7077 -41.7020 -41.7020 -20.6600 -20.6600 -20.4887 -20.4887 -20.4749 -20.4749 -7.6651 -7.6651 -7.6160 -7.6160 0.9492 0.9492 1.0291 1.0291 3.1489 3.1489 3.1742 3.1742 3.2971 3.2971 3.3383 3.3383 6.7458 6.7458 7.3033 7.3033 8.5138 8.5139 9.1334 9.1334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 10313 PWs) bands (ev): -48.5788 -48.5788 -42.9006 -42.9006 -41.7290 -41.7290 -41.7125 -41.7125 -41.7053 -41.7053 -41.6861 -41.6861 -20.6576 -20.6576 -20.4856 -20.4856 -20.4736 -20.4736 -7.8880 -7.8880 -7.5362 -7.5362 1.7259 1.7259 2.0960 2.0960 2.1072 2.1072 2.9684 2.9684 3.4192 3.4192 3.4294 3.4294 6.1132 6.1132 6.9004 6.9004 9.4646 9.4646 9.6767 9.6767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1441 ( 10292 PWs) bands (ev): -48.5788 -48.5788 -42.9005 -42.9005 -41.7274 -41.7274 -41.7140 -41.7140 -41.7035 -41.7035 -41.6879 -41.6879 -20.6577 -20.6577 -20.4855 -20.4855 -20.4739 -20.4739 -7.8537 -7.8537 -7.5691 -7.5691 1.6027 1.6027 2.2035 2.2035 2.4426 2.4426 2.5170 2.5170 3.2695 3.2695 3.6389 3.6389 6.2850 6.2850 7.0707 7.0707 9.2162 9.2162 9.6073 9.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2882 ( 10301 PWs) bands (ev): -48.5788 -48.5788 -42.9005 -42.9005 -41.7235 -41.7235 -41.7180 -41.7180 -41.6987 -41.6987 -41.6927 -41.6927 -20.6578 -20.6578 -20.4855 -20.4855 -20.4742 -20.4742 -7.7647 -7.7647 -7.6559 -7.6559 1.6447 1.6447 1.9699 1.9699 2.4634 2.4634 2.9236 2.9236 3.0142 3.0142 3.5077 3.5077 6.7539 6.7539 7.2965 7.2965 8.9263 8.9263 9.2366 9.2366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10310 PWs) bands (ev): -48.5785 -48.5785 -42.8997 -42.8997 -41.7259 -41.7259 -41.7095 -41.7095 -41.7083 -41.7083 -41.6900 -41.6900 -20.6591 -20.6591 -20.4874 -20.4874 -20.4745 -20.4745 -7.7964 -7.7964 -7.5430 -7.5430 1.6731 1.6731 1.8889 1.8889 2.2609 2.2609 2.3850 2.3850 3.0577 3.0577 3.2697 3.2697 6.6827 6.6827 7.6228 7.6228 8.6601 8.6601 9.7083 9.7083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1441 ( 10309 PWs) bands (ev): -48.5785 -48.5785 -42.8997 -42.8997 -41.7242 -41.7242 -41.7100 -41.7100 -41.7076 -41.7076 -41.6919 -41.6919 -20.6591 -20.6591 -20.4874 -20.4874 -20.4747 -20.4747 -7.7698 -7.7698 -7.5647 -7.5647 1.4040 1.4040 1.9302 1.9302 2.2048 2.2048 2.6075 2.6075 3.1365 3.1365 3.3287 3.3287 6.7661 6.7661 7.6654 7.6654 8.5943 8.5943 9.4956 9.4956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2882 ( 10297 PWs) bands (ev): -48.5785 -48.5785 -42.8997 -42.8997 -41.7199 -41.7199 -41.7143 -41.7143 -41.7028 -41.7028 -41.6967 -41.6967 -20.6593 -20.6593 -20.4874 -20.4874 -20.4750 -20.4750 -7.7032 -7.7032 -7.6234 -7.6234 1.3039 1.3039 1.5048 1.5048 2.4939 2.4939 2.8748 2.8748 3.1145 3.1145 3.4439 3.4439 7.0091 7.0091 7.5135 7.5135 8.7407 8.7407 9.0055 9.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10307 PWs) bands (ev): -48.5783 -48.5783 -42.8990 -42.8990 -41.7211 -41.7211 -41.7152 -41.7152 -41.7023 -41.7023 -41.6958 -41.6958 -20.6602 -20.6602 -20.4891 -20.4891 -20.4750 -20.4750 -7.6886 -7.6886 -7.5816 -7.5816 1.4869 1.4869 1.6974 1.6974 2.1420 2.1420 2.6498 2.6498 2.7370 2.7370 3.0713 3.0713 7.1582 7.1582 7.6444 7.6444 8.6115 8.6115 9.3934 9.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1441 ( 10310 PWs) bands (ev): -48.5783 -48.5783 -42.8990 -42.8990 -41.7193 -41.7193 -41.7134 -41.7134 -41.7041 -41.7041 -41.6976 -41.6976 -20.6603 -20.6603 -20.4891 -20.4891 -20.4752 -20.4752 -7.6747 -7.6747 -7.5876 -7.5876 1.2430 1.2430 1.4306 1.4306 2.4734 2.4734 2.8329 2.8329 2.9120 2.9120 3.0510 3.0510 7.1570 7.1570 7.5236 7.5236 8.7684 8.7684 9.2358 9.2358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2882 ( 10305 PWs) bands (ev): -48.5783 -48.5783 -42.8990 -42.8990 -41.7147 -41.7147 -41.7092 -41.7092 -41.7080 -41.7080 -41.7024 -41.7024 -20.6605 -20.6605 -20.4891 -20.4891 -20.4755 -20.4755 -7.6452 -7.6452 -7.6040 -7.6040 1.0377 1.0377 1.1224 1.1224 2.7629 2.7629 2.9615 2.9615 3.1293 3.1293 3.2003 3.2003 7.2127 7.2127 7.3509 7.3509 8.5299 8.5299 9.2279 9.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10297 PWs) bands (ev): -48.5782 -48.5782 -42.8988 -42.8988 -41.7239 -41.7239 -41.7125 -41.7125 -41.7053 -41.7053 -41.6927 -41.6927 -20.6603 -20.6603 -20.4889 -20.4889 -20.4756 -20.4756 -7.7218 -7.7218 -7.5400 -7.5400 1.7907 1.7907 1.9974 1.9974 2.0386 2.0386 2.0875 2.0875 2.8255 2.8255 2.8340 2.8340 6.7185 6.7185 7.7001 7.7001 8.5953 8.5953 9.9793 9.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1441 ( 10310 PWs) bands (ev): -48.5782 -48.5782 -42.8988 -42.8988 -41.7221 -41.7221 -41.7106 -41.7106 -41.7071 -41.7071 -41.6946 -41.6946 -20.6604 -20.6604 -20.4888 -20.4888 -20.4758 -20.4758 -7.7010 -7.7010 -7.5541 -7.5541 1.5812 1.5812 1.8371 1.8371 1.8654 1.8654 2.5842 2.5842 2.7187 2.7187 3.0066 3.0066 6.9668 6.9668 7.6406 7.6406 8.7040 8.7040 9.5073 9.5073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2882 ( 10330 PWs) bands (ev): -48.5782 -48.5782 -42.8988 -42.8988 -41.7176 -41.7176 -41.7117 -41.7117 -41.7057 -41.7057 -41.6996 -41.6996 -20.6605 -20.6605 -20.4888 -20.4888 -20.4762 -20.4762 -7.6506 -7.6506 -7.5936 -7.5936 1.3982 1.3982 1.5118 1.5118 2.0526 2.0526 2.4749 2.4749 3.0382 3.0382 3.1685 3.1685 7.4117 7.4117 7.6240 7.6240 8.7841 8.7841 8.9727 8.9727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10307 PWs) bands (ev): -48.5780 -48.5780 -42.8982 -42.8982 -41.7207 -41.7207 -41.7166 -41.7166 -41.7011 -41.7011 -41.6966 -41.6966 -20.6613 -20.6613 -20.4902 -20.4902 -20.4762 -20.4762 -7.6368 -7.6368 -7.5617 -7.5617 1.5904 1.5904 1.7476 1.7476 2.1558 2.1558 2.3027 2.3027 2.5779 2.5779 2.6296 2.6296 6.5915 6.5915 7.1090 7.1090 9.2219 9.2219 10.0800 10.0800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1441 ( 10307 PWs) bands (ev): -48.5780 -48.5780 -42.8982 -42.8982 -41.7188 -41.7188 -41.7147 -41.7147 -41.7030 -41.7030 -41.6985 -41.6985 -20.6614 -20.6614 -20.4901 -20.4901 -20.4765 -20.4765 -7.6247 -7.6247 -7.5654 -7.5654 1.4479 1.4479 1.6080 1.6080 2.0733 2.0733 2.4684 2.4684 2.6327 2.6327 2.7409 2.7409 6.7864 6.7864 7.3393 7.3393 9.1938 9.1938 9.6325 9.6325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2882 ( 10319 PWs) bands (ev): -48.5780 -48.5780 -42.8982 -42.8982 -41.7140 -41.7140 -41.7098 -41.7098 -41.7078 -41.7078 -41.7035 -41.7035 -20.6615 -20.6615 -20.4901 -20.4901 -20.4768 -20.4768 -7.5997 -7.5997 -7.5767 -7.5767 1.2785 1.2785 1.3914 1.3914 2.1392 2.1392 2.4479 2.4479 2.7831 2.7831 2.8669 2.8669 7.2971 7.2971 7.9617 7.9617 8.6041 8.6041 9.0483 9.0483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10309 PWs) bands (ev): -48.5778 -48.5778 -42.8975 -42.8975 -41.7198 -41.7198 -41.7183 -41.7183 -41.6996 -41.6996 -41.6980 -41.6980 -20.6622 -20.6622 -20.4912 -20.4912 -20.4770 -20.4770 -7.5865 -7.5865 -7.5532 -7.5532 1.5626 1.5626 1.5946 1.5946 2.1740 2.1740 2.3145 2.3145 2.4409 2.4409 2.5137 2.5137 6.1084 6.1084 6.4957 6.4957 10.0949 10.0949 10.3171 10.3171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1441 ( 10319 PWs) bands (ev): -48.5778 -48.5778 -42.8975 -42.8975 -41.7178 -41.7178 -41.7164 -41.7164 -41.7015 -41.7015 -41.6999 -41.6999 -20.6623 -20.6623 -20.4911 -20.4911 -20.4773 -20.4773 -7.5770 -7.5770 -7.5540 -7.5540 1.5861 1.5861 1.6209 1.6209 1.9908 1.9908 2.2855 2.2855 2.3564 2.3564 2.5338 2.5338 6.4266 6.4266 6.9517 6.9517 9.8364 9.8364 10.0100 10.0100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2882 ( 10320 PWs) bands (ev): -48.5778 -48.5778 -42.8975 -42.8975 -41.7128 -41.7128 -41.7113 -41.7113 -41.7066 -41.7066 -41.7050 -41.7050 -20.6624 -20.6624 -20.4911 -20.4911 -20.4776 -20.4776 -7.5626 -7.5626 -7.5541 -7.5541 1.5659 1.5659 1.7546 1.7546 1.7590 1.7590 2.1777 2.1777 2.2958 2.2958 2.4819 2.4819 7.2550 7.2550 8.0763 8.0763 8.6531 8.6531 9.4287 9.4287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8177 ev ! total energy = -212.54923975 Ry Harris-Foulkes estimate = -212.54923975 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.07887242 Ry hartree contribution = 67.86846661 Ry xc contribution = -44.39318741 Ry ewald contribution = -108.94564652 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaLi5N2.save init_run : 1.97s CPU 2.03s WALL ( 1 calls) electrons : 34.08s CPU 34.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.82s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.52s CPU 29.87s WALL ( 9 calls) sum_band : 4.33s CPU 4.37s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.14s CPU 0.15s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 570 calls) cegterg : 28.38s CPU 28.60s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.17s WALL ( 270 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 20.65s CPU 20.85s WALL ( 1180 calls) s_psi : 0.74s CPU 0.75s WALL ( 1180 calls) g_psi : 0.08s CPU 0.07s WALL ( 880 calls) cdiaghg : 4.87s CPU 4.82s WALL ( 1150 calls) cegterg:over : 1.04s CPU 1.03s WALL ( 880 calls) cegterg:upda : 0.98s CPU 1.07s WALL ( 880 calls) cegterg:last : 0.31s CPU 0.30s WALL ( 270 calls) cdiaghg:chol : 0.32s CPU 0.30s WALL ( 1150 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 1150 calls) cdiaghg:para : 0.24s CPU 0.29s WALL ( 2300 calls) Called by h_psi: h_psi:vloc : 18.56s CPU 18.79s WALL ( 1180 calls) h_psi:vnl : 1.97s CPU 1.94s WALL ( 1180 calls) add_vuspsi : 0.75s CPU 0.80s WALL ( 1180 calls) General routines calbec : 1.54s CPU 1.48s WALL ( 1450 calls) fft : 0.08s CPU 0.06s WALL ( 186 calls) fftw : 20.95s CPU 21.19s WALL ( 149760 calls) Parallel routines fft_scatter : 7.50s CPU 7.81s WALL ( 149946 calls) PWSCF : 38.92s CPU 40.85s WALL This run was terminated on: 19:52:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=