Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:20 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 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 38 38 11 1428 1428 224 Max 39 39 13 1435 1435 229 Sum 1381 1381 405 51469 51469 8135 bravais-lattice index = 14 lattice parameter (alat) = 6.9554 a.u. unit-cell volume = 365.3336 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 6.955400 celldm(2)= 1.000000 celldm(3)= 1.249783 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.495272 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.495272 0.868738 0.000000 ) a(3) = ( 0.000000 0.000000 1.249783 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.570105 -0.000000 ) b(2) = ( 0.000000 1.151095 -0.000000 ) b(3) = ( 0.000000 0.000000 0.800139 ) 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) 4 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 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 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 0.1600278), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3200556), wk = 0.0081633 k( 4) = ( 0.0000000 0.1644422 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1644422 0.1600278), wk = 0.0163265 k( 6) = ( 0.0000000 0.1644422 0.3200556), wk = 0.0163265 k( 7) = ( 0.0000000 0.3288843 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.3288843 0.1600278), wk = 0.0163265 k( 9) = ( 0.0000000 0.3288843 0.3200556), wk = 0.0163265 k( 10) = ( 0.0000000 0.4933265 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4933265 0.1600278), wk = 0.0163265 k( 12) = ( 0.0000000 0.4933265 0.3200556), wk = 0.0163265 k( 13) = ( 0.1428571 0.0814436 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0814436 0.1600278), wk = 0.0163265 k( 15) = ( 0.1428571 0.0814436 0.3200556), wk = 0.0163265 k( 16) = ( 0.1428571 0.2458858 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.2458858 0.1600278), wk = 0.0163265 k( 18) = ( 0.1428571 0.2458858 0.3200556), wk = 0.0163265 k( 19) = ( 0.1428571 0.4103280 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.4103280 0.1600278), wk = 0.0163265 k( 21) = ( 0.1428571 0.4103280 0.3200556), wk = 0.0163265 k( 22) = ( 0.1428571 0.5747702 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.5747702 0.1600278), wk = 0.0163265 k( 24) = ( 0.1428571 0.5747702 0.3200556), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4118829 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4118829 0.1600278), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4118829 0.3200556), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2474407 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2474407 0.1600278), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2474407 0.3200556), wk = 0.0163265 k( 31) = ( 0.1428571 -0.0829985 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.0829985 0.1600278), wk = 0.0163265 k( 33) = ( 0.1428571 -0.0829985 0.3200556), wk = 0.0163265 k( 34) = ( 0.2857143 0.1628873 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.1628873 0.1600278), wk = 0.0163265 k( 36) = ( 0.2857143 0.1628873 0.3200556), wk = 0.0163265 k( 37) = ( 0.2857143 0.3273294 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.3273294 0.1600278), wk = 0.0163265 k( 39) = ( 0.2857143 0.3273294 0.3200556), wk = 0.0163265 k( 40) = ( 0.2857143 0.4917716 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.4917716 0.1600278), wk = 0.0163265 k( 42) = ( 0.2857143 0.4917716 0.3200556), wk = 0.0163265 k( 43) = ( 0.2857143 0.6562138 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.6562138 0.1600278), wk = 0.0163265 k( 45) = ( 0.2857143 0.6562138 0.3200556), wk = 0.0163265 k( 46) = ( 0.2857143 -0.3304393 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.3304393 0.1600278), wk = 0.0163265 k( 48) = ( 0.2857143 -0.3304393 0.3200556), wk = 0.0163265 k( 49) = ( 0.2857143 -0.1659971 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.1659971 0.1600278), wk = 0.0163265 k( 51) = ( 0.2857143 -0.1659971 0.3200556), wk = 0.0163265 k( 52) = ( 0.2857143 -0.0015549 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.0015549 0.1600278), wk = 0.0163265 k( 54) = ( 0.2857143 -0.0015549 0.3200556), wk = 0.0163265 k( 55) = ( 0.4285714 0.2443309 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.2443309 0.1600278), wk = 0.0163265 k( 57) = ( 0.4285714 0.2443309 0.3200556), wk = 0.0163265 k( 58) = ( 0.4285714 0.4087731 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.4087731 0.1600278), wk = 0.0163265 k( 60) = ( 0.4285714 0.4087731 0.3200556), wk = 0.0163265 k( 61) = ( 0.4285714 0.5732152 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.5732152 0.1600278), wk = 0.0163265 k( 63) = ( 0.4285714 0.5732152 0.3200556), wk = 0.0163265 k( 64) = ( 0.4285714 0.7376574 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.7376574 0.1600278), wk = 0.0163265 k( 66) = ( 0.4285714 0.7376574 0.3200556), wk = 0.0163265 k( 67) = ( 0.4285714 -0.2489956 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.2489956 0.1600278), wk = 0.0163265 k( 69) = ( 0.4285714 -0.2489956 0.3200556), wk = 0.0163265 k( 70) = ( 0.4285714 -0.0845534 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.0845534 0.1600278), wk = 0.0163265 k( 72) = ( 0.4285714 -0.0845534 0.3200556), wk = 0.0163265 k( 73) = ( 0.4285714 0.0798887 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 0.0798887 0.1600278), wk = 0.0163265 k( 75) = ( 0.4285714 0.0798887 0.3200556), wk = 0.0163265 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 = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 51469 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 386, 28) NL pseudopotentials 0.16 Mb ( 193, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1435) G-vector shells 0.01 Mb ( 733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 386, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) 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 19.98448, renormalised to 20.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 23.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.3 secs total energy = -146.27064069 Ry Harris-Foulkes estimate = -146.93022039 Ry estimated scf accuracy < 0.82723144 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -146.16800128 Ry Harris-Foulkes estimate = -148.58274535 Ry estimated scf accuracy < 9.74904731 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.5 secs total energy = -146.82929557 Ry Harris-Foulkes estimate = -146.85028612 Ry estimated scf accuracy < 0.13185275 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 1.1 total cpu time spent up to now is 19.8 secs total energy = -146.82913288 Ry Harris-Foulkes estimate = -146.83484080 Ry estimated scf accuracy < 0.02195224 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.7 secs total energy = -146.83212332 Ry Harris-Foulkes estimate = -146.83216958 Ry estimated scf accuracy < 0.00025807 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.7 total cpu time spent up to now is 27.8 secs total energy = -146.83216996 Ry Harris-Foulkes estimate = -146.83217367 Ry estimated scf accuracy < 0.00001716 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 2.1 total cpu time spent up to now is 31.8 secs total energy = -146.83217235 Ry Harris-Foulkes estimate = -146.83217231 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 2.6 total cpu time spent up to now is 35.8 secs total energy = -146.83217236 Ry Harris-Foulkes estimate = -146.83217245 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.6 secs total energy = -146.83217241 Ry Harris-Foulkes estimate = -146.83217241 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.7 total cpu time spent up to now is 43.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6413 PWs) bands (ev): -50.4339 -50.4339 -45.6617 -45.6617 -45.3736 -45.3736 -22.6806 -22.6806 -22.5524 -22.5524 -22.0552 -22.0552 -8.5196 -8.5196 1.2635 1.2635 1.9044 1.9044 3.8001 3.8001 3.8185 3.8185 6.5904 6.5904 6.6063 6.6063 7.4627 7.4627 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 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 0.1600 ( 6440 PWs) bands (ev): -50.4339 -50.4339 -45.6617 -45.6617 -45.3736 -45.3736 -22.6805 -22.6805 -22.5524 -22.5524 -22.0580 -22.0580 -8.4743 -8.4743 0.4909 0.4909 2.8801 2.8801 3.8133 3.8133 3.8310 3.8310 6.6264 6.6264 6.6417 6.6417 6.8088 6.8088 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 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 0.3201 ( 6486 PWs) bands (ev): -50.4339 -50.4339 -45.6617 -45.6617 -45.3736 -45.3736 -22.6805 -22.6805 -22.5522 -22.5522 -22.0624 -22.0624 -8.3989 -8.3989 -0.1119 -0.1119 3.8350 3.8350 3.8516 3.8516 4.1690 4.1690 5.5682 5.5682 6.6864 6.6864 6.7007 6.7007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1644-0.0000 ( 6425 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3869 -45.3869 -22.6826 -22.6826 -22.5546 -22.5546 -22.0540 -22.0540 -8.4619 -8.4619 1.4230 1.4230 1.8194 1.8194 3.6510 3.6510 3.6725 3.6725 6.3881 6.3881 6.5470 6.5470 7.3325 7.3325 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 0.0354 0.0354 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1644 0.1600 ( 6447 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3869 -45.3869 -22.6826 -22.6826 -22.5545 -22.5545 -22.0567 -22.0567 -8.4168 -8.4168 0.6333 0.6333 2.5724 2.5724 3.7067 3.7067 3.9099 3.9099 6.2935 6.2935 6.5022 6.5022 6.8865 6.8865 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1644 0.3201 ( 6469 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3870 -45.3870 -22.6825 -22.6825 -22.5544 -22.5544 -22.0611 -22.0611 -8.3418 -8.3418 0.0392 0.0392 3.0197 3.0197 3.7694 3.7694 4.6868 4.6868 5.8127 5.8127 6.3012 6.3012 6.4235 6.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3289-0.0000 ( 6428 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6871 -22.6871 -22.5593 -22.5593 -22.0514 -22.0514 -8.3271 -8.3271 1.5758 1.5758 1.8365 1.8365 3.3609 3.3609 3.3870 3.3870 6.0530 6.0530 6.4311 6.4311 7.0069 7.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3289 0.1600 ( 6450 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6870 -22.6870 -22.5592 -22.5592 -22.0540 -22.0540 -8.2825 -8.2825 0.9980 0.9980 2.0048 2.0048 3.4625 3.4625 4.0018 4.0018 5.5696 5.5696 6.2566 6.2566 7.1455 7.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3289 0.3201 ( 6446 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6869 -22.6869 -22.5590 -22.5590 -22.0582 -22.0582 -8.2083 -8.2083 0.4411 0.4411 2.1669 2.1669 3.6039 3.6039 4.7003 4.7003 5.3156 5.3156 5.9635 5.9635 6.8096 6.8096 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 0.5380 0.5380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4933-0.0000 ( 6449 PWs) bands (ev): -50.4209 -50.4209 -45.5927 -45.5927 -45.4635 -45.4635 -22.6906 -22.6906 -22.5628 -22.5628 -22.0492 -22.0492 -8.2134 -8.2134 1.3337 1.3337 2.2513 2.2513 3.1686 3.1686 3.1864 3.1864 5.8805 5.8805 6.3446 6.3446 6.6723 6.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4933 0.1600 ( 6460 PWs) bands (ev): -50.4209 -50.4209 -45.5927 -45.5927 -45.4635 -45.4635 -22.6906 -22.6906 -22.5627 -22.5627 -22.0518 -22.0518 -8.1691 -8.1691 1.3450 1.3450 1.6190 1.6190 3.2846 3.2846 4.0232 4.0232 4.9966 4.9966 6.0958 6.0958 7.5046 7.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4933 0.3201 ( 6431 PWs) bands (ev): -50.4208 -50.4208 -45.5927 -45.5927 -45.4635 -45.4635 -22.6905 -22.6905 -22.5625 -22.5625 -22.0558 -22.0558 -8.0956 -8.0956 0.8788 0.8788 1.6501 1.6501 3.4776 3.4776 4.2032 4.2032 4.9961 4.9961 5.6806 5.6806 7.8660 7.8660 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0814-0.0000 ( 6425 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3869 -45.3869 -22.6826 -22.6826 -22.5546 -22.5546 -22.0540 -22.0540 -8.4619 -8.4619 1.4230 1.4230 1.8194 1.8194 3.6510 3.6510 3.6725 3.6725 6.3881 6.3881 6.5470 6.5470 7.3325 7.3325 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 0.0354 0.0354 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0814 0.1600 ( 6447 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3869 -45.3869 -22.6826 -22.6826 -22.5545 -22.5545 -22.0567 -22.0567 -8.4168 -8.4168 0.6333 0.6333 2.5724 2.5724 3.7067 3.7067 3.9099 3.9099 6.2935 6.2935 6.5022 6.5022 6.8865 6.8865 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0814 0.3201 ( 6469 PWs) bands (ev): -50.4313 -50.4313 -45.6524 -45.6524 -45.3870 -45.3870 -22.6825 -22.6825 -22.5544 -22.5544 -22.0611 -22.0611 -8.3418 -8.3418 0.0392 0.0392 3.0197 3.0197 3.7694 3.7694 4.6868 4.6868 5.8127 5.8127 6.3012 6.3012 6.4235 6.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2459-0.0000 ( 6431 PWs) bands (ev): -50.4272 -50.4272 -45.6346 -45.6346 -45.4115 -45.4115 -22.6857 -22.6857 -22.5579 -22.5579 -22.0521 -22.0521 -8.3660 -8.3660 1.6687 1.6687 1.7099 1.7099 3.3275 3.3275 3.5476 3.5476 6.1792 6.1792 6.3834 6.3834 7.1286 7.1286 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 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2459 0.1600 ( 6428 PWs) bands (ev): -50.4271 -50.4271 -45.6346 -45.6346 -45.4115 -45.4115 -22.6857 -22.6857 -22.5578 -22.5578 -22.0548 -22.0548 -8.3213 -8.3213 0.8871 0.8871 2.1956 2.1956 3.4056 3.4056 4.0556 4.0556 6.0040 6.0040 6.0311 6.0311 7.0906 7.0906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2459 0.3201 ( 6459 PWs) bands (ev): -50.4271 -50.4271 -45.6346 -45.6346 -45.4115 -45.4115 -22.6856 -22.6856 -22.5576 -22.5576 -22.0590 -22.0590 -8.2468 -8.2468 0.3158 0.3158 2.4234 2.4234 3.5520 3.5520 4.7655 4.7655 5.7687 5.7687 5.7805 5.7805 6.6002 6.6002 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 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103-0.0000 ( 6439 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6897 -22.6897 -22.5620 -22.5620 -22.0497 -22.0497 -8.2401 -8.2401 1.4865 1.4865 2.1375 2.1375 2.8547 2.8547 3.4800 3.4800 5.9575 5.9575 6.2019 6.2019 6.9145 6.9145 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103 0.1600 ( 6450 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6896 -22.6896 -22.5619 -22.5619 -22.0523 -22.0523 -8.1958 -8.1958 1.2677 1.2677 1.8298 1.8298 3.0036 3.0036 4.1752 4.1752 5.3115 5.3115 5.8639 5.8639 7.4244 7.4244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103 0.3201 ( 6444 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6895 -22.6895 -22.5617 -22.5617 -22.0564 -22.0564 -8.1222 -8.1222 0.7580 0.7580 1.9148 1.9148 3.2315 3.2315 4.4860 4.4860 5.1099 5.1099 5.5045 5.5045 7.5236 7.5236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5748-0.0000 ( 6461 PWs) bands (ev): -50.4196 -50.4196 -45.5752 -45.5752 -45.4831 -45.4831 -22.6915 -22.6915 -22.5639 -22.5639 -22.0486 -22.0486 -8.1811 -8.1811 1.4081 1.4081 2.3655 2.3655 2.6387 2.6387 3.4603 3.4603 5.8598 5.8598 6.1432 6.1432 6.8371 6.8371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5748 0.1600 ( 6452 PWs) bands (ev): -50.4196 -50.4196 -45.5751 -45.5751 -45.4831 -45.4831 -22.6914 -22.6914 -22.5638 -22.5638 -22.0511 -22.0511 -8.1370 -8.1370 1.5068 1.5068 1.6400 1.6400 2.8460 2.8460 4.2117 4.2117 4.9790 4.9790 5.8117 5.8117 7.7146 7.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5748 0.3201 ( 6456 PWs) bands (ev): -50.4196 -50.4196 -45.5751 -45.5751 -45.4831 -45.4831 -22.6913 -22.6913 -22.5636 -22.5636 -22.0552 -22.0552 -8.0638 -8.0638 1.0274 1.0274 1.7077 1.7077 3.0930 3.0930 4.1596 4.1596 4.9450 4.9450 5.4065 5.4065 8.4627 8.4627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4119 0.0000 ( 6440 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6900 -22.6900 -22.5623 -22.5623 -22.0497 -22.0497 -8.2381 -8.2381 1.4837 1.4837 2.1415 2.1415 2.8566 2.8566 3.4809 3.4809 5.9472 5.9472 6.2053 6.2053 6.9201 6.9201 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4119 0.1600 ( 6446 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6899 -22.6899 -22.5622 -22.5622 -22.0522 -22.0522 -8.1938 -8.1938 1.2732 1.2732 1.8244 1.8244 3.0085 3.0085 4.1751 4.1751 5.3013 5.3013 5.8660 5.8660 7.4320 7.4320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4119 0.3201 ( 6448 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6898 -22.6898 -22.5620 -22.5620 -22.0563 -22.0563 -8.1203 -8.1203 0.7656 0.7656 1.9084 1.9084 3.2376 3.2376 4.4823 4.4823 5.0981 5.0981 5.5079 5.5079 7.5333 7.5333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.0000 ( 6440 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6861 -22.6861 -22.5582 -22.5582 -22.0521 -22.0521 -8.3637 -8.3637 1.6693 1.6693 1.7138 1.7138 3.3244 3.3244 3.5500 3.5500 6.1720 6.1720 6.3774 6.3774 7.1376 7.1376 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 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.1600 ( 6436 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6861 -22.6861 -22.5582 -22.5582 -22.0547 -22.0547 -8.3190 -8.3190 0.8927 0.8927 2.1945 2.1945 3.4037 3.4037 4.0571 4.0571 5.9931 5.9931 6.0302 6.0302 7.0954 7.0954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.3201 ( 6459 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6860 -22.6860 -22.5580 -22.5580 -22.0589 -22.0589 -8.2447 -8.2447 0.3228 0.3228 2.4214 2.4214 3.5515 3.5515 4.7669 4.7669 5.7475 5.7475 5.7861 5.7861 6.6016 6.6016 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0830 0.0000 ( 6431 PWs) bands (ev): -50.4313 -50.4313 -45.6519 -45.6519 -45.3875 -45.3875 -22.6828 -22.6828 -22.5548 -22.5548 -22.0540 -22.0540 -8.4609 -8.4609 1.4245 1.4245 1.8209 1.8209 3.6528 3.6528 3.6690 3.6690 6.4001 6.4001 6.5261 6.5261 7.3371 7.3371 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 0.0312 0.0312 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0830 0.1600 ( 6443 PWs) bands (ev): -50.4313 -50.4313 -45.6518 -45.6518 -45.3875 -45.3875 -22.6828 -22.6828 -22.5547 -22.5547 -22.0567 -22.0567 -8.4158 -8.4158 0.6355 0.6355 2.5755 2.5755 3.6929 3.6929 3.9193 3.9193 6.3082 6.3082 6.4785 6.4785 6.8896 6.8896 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0830 0.3201 ( 6458 PWs) bands (ev): -50.4313 -50.4313 -45.6518 -45.6518 -45.3875 -45.3875 -22.6827 -22.6827 -22.5545 -22.5545 -22.0611 -22.0611 -8.3409 -8.3409 0.0418 0.0418 3.0262 3.0262 3.7583 3.7583 4.6890 4.6890 5.8179 5.8179 6.3168 6.3168 6.3948 6.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1629-0.0000 ( 6428 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6871 -22.6871 -22.5593 -22.5593 -22.0514 -22.0514 -8.3271 -8.3271 1.5758 1.5758 1.8365 1.8365 3.3609 3.3609 3.3870 3.3870 6.0530 6.0530 6.4311 6.4311 7.0069 7.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1629 0.1600 ( 6450 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6870 -22.6870 -22.5592 -22.5592 -22.0540 -22.0540 -8.2825 -8.2825 0.9980 0.9980 2.0048 2.0048 3.4625 3.4625 4.0018 4.0018 5.5696 5.5696 6.2566 6.2566 7.1455 7.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1629 0.3201 ( 6446 PWs) bands (ev): -50.4255 -50.4255 -45.6259 -45.6259 -45.4228 -45.4228 -22.6869 -22.6869 -22.5590 -22.5590 -22.0582 -22.0582 -8.2083 -8.2083 0.4411 0.4411 2.1669 2.1669 3.6039 3.6039 4.7003 4.7003 5.3156 5.3156 5.9635 5.9635 6.8096 6.8096 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 0.5380 0.5380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.0000 ( 6439 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6897 -22.6897 -22.5620 -22.5620 -22.0497 -22.0497 -8.2401 -8.2401 1.4865 1.4865 2.1375 2.1375 2.8547 2.8547 3.4800 3.4800 5.9575 5.9575 6.2019 6.2019 6.9145 6.9145 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273 0.1600 ( 6450 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6896 -22.6896 -22.5619 -22.5619 -22.0523 -22.0523 -8.1958 -8.1958 1.2677 1.2677 1.8298 1.8298 3.0036 3.0036 4.1752 4.1752 5.3115 5.3115 5.8639 5.8639 7.4244 7.4244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273 0.3201 ( 6444 PWs) bands (ev): -50.4219 -50.4219 -45.6012 -45.6012 -45.4533 -45.4533 -22.6895 -22.6895 -22.5617 -22.5617 -22.0564 -22.0564 -8.1222 -8.1222 0.7580 0.7580 1.9148 1.9148 3.2315 3.2315 4.4860 4.4860 5.1099 5.1099 5.5045 5.5045 7.5236 7.5236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4918-0.0000 ( 6445 PWs) bands (ev): -50.4190 -50.4190 -45.5619 -45.5619 -45.4973 -45.4973 -22.6918 -22.6918 -22.5643 -22.5643 -22.0483 -22.0483 -8.1671 -8.1671 1.6322 1.6322 2.2208 2.2208 2.4033 2.4033 3.5712 3.5712 5.9071 5.9071 5.9192 5.9192 7.2695 7.2695 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 0.9280 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4918 0.1600 ( 6442 PWs) bands (ev): -50.4190 -50.4190 -45.5619 -45.5619 -45.4973 -45.4973 -22.6917 -22.6917 -22.5642 -22.5642 -22.0508 -22.0508 -8.1231 -8.1231 1.6140 1.6140 1.8637 1.8637 2.3414 2.3414 4.3433 4.3433 5.1904 5.1904 5.4198 5.4198 7.9040 7.9040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4918 0.3201 ( 6452 PWs) bands (ev): -50.4190 -50.4190 -45.5619 -45.5619 -45.4973 -45.4973 -22.6916 -22.6916 -22.5640 -22.5640 -22.0549 -22.0549 -8.0502 -8.0502 1.0883 1.0883 1.9913 1.9913 2.5964 2.5964 4.3554 4.3554 4.7162 4.7162 5.2450 5.2450 8.4047 8.4047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6562-0.0000 ( 6452 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6921 -22.6921 -22.5646 -22.5646 -22.0483 -22.0483 -8.1651 -8.1651 1.6319 1.6319 2.2192 2.2192 2.4069 2.4069 3.5738 3.5738 5.8964 5.8964 5.9202 5.9202 7.2967 7.2967 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 0.9145 0.9145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6562 0.1600 ( 6451 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6921 -22.6921 -22.5645 -22.5645 -22.0508 -22.0508 -8.1212 -8.1212 1.6233 1.6233 1.8588 1.8588 2.3404 2.3404 4.3462 4.3462 5.1901 5.1901 5.4089 5.4089 7.9302 7.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6562 0.3201 ( 6454 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6919 -22.6919 -22.5643 -22.5643 -22.0548 -22.0548 -8.0483 -8.0483 1.0973 1.0973 1.9883 1.9883 2.5971 2.5971 4.3596 4.3596 4.7026 4.7026 5.2404 5.2404 8.4315 8.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3304 0.0000 ( 6447 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4580 -45.4580 -22.6904 -22.6904 -22.5626 -22.5626 -22.0496 -22.0496 -8.2357 -8.2357 1.4884 1.4884 2.1449 2.1449 2.8507 2.8507 3.4826 3.4826 5.9573 5.9573 6.1762 6.1762 6.9438 6.9438 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3304 0.1600 ( 6452 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4580 -45.4580 -22.6903 -22.6903 -22.5625 -22.5625 -22.0522 -22.0522 -8.1915 -8.1915 1.2784 1.2784 1.8337 1.8337 2.9928 2.9928 4.1805 4.1805 5.3213 5.3213 5.8297 5.8297 7.4442 7.4442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3304 0.3201 ( 6458 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4581 -45.4581 -22.6902 -22.6902 -22.5623 -22.5623 -22.0563 -22.0563 -8.1181 -8.1181 0.7736 0.7736 1.9168 1.9168 3.2235 3.2235 4.4928 4.4928 5.1129 5.1129 5.4640 5.4640 7.5333 7.5333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1660-0.0000 ( 6437 PWs) bands (ev): -50.4254 -50.4254 -45.6232 -45.6232 -45.4255 -45.4255 -22.6877 -22.6877 -22.5598 -22.5598 -22.0513 -22.0513 -8.3238 -8.3238 1.5803 1.5803 1.8416 1.8416 3.3602 3.3602 3.3833 3.3833 6.0608 6.0608 6.3956 6.3956 7.0287 7.0287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1660 0.1600 ( 6450 PWs) bands (ev): -50.4254 -50.4254 -45.6232 -45.6232 -45.4255 -45.4255 -22.6876 -22.6876 -22.5597 -22.5597 -22.0539 -22.0539 -8.2792 -8.2792 1.0057 1.0057 2.0126 2.0126 3.4394 3.4394 4.0140 4.0140 5.5860 5.5860 6.2153 6.2153 7.1569 7.1569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1660 0.3201 ( 6450 PWs) bands (ev): -50.4254 -50.4254 -45.6232 -45.6232 -45.4255 -45.4255 -22.6876 -22.6876 -22.5595 -22.5595 -22.0581 -22.0581 -8.2052 -8.2052 0.4513 0.4513 2.1755 2.1755 3.5866 3.5866 4.7054 4.7054 5.3356 5.3356 5.9118 5.9118 6.8129 6.8129 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 0.8069 0.8069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0016-0.0000 ( 6440 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6861 -22.6861 -22.5582 -22.5582 -22.0521 -22.0521 -8.3637 -8.3637 1.6693 1.6693 1.7138 1.7138 3.3244 3.3244 3.5500 3.5500 6.1720 6.1720 6.3774 6.3774 7.1376 7.1376 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 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0016 0.1600 ( 6436 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6861 -22.6861 -22.5582 -22.5582 -22.0547 -22.0547 -8.3190 -8.3190 0.8927 0.8927 2.1945 2.1945 3.4037 3.4037 4.0571 4.0571 5.9931 5.9931 6.0302 6.0302 7.0954 7.0954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0016 0.3201 ( 6459 PWs) bands (ev): -50.4271 -50.4271 -45.6330 -45.6330 -45.4131 -45.4131 -22.6860 -22.6860 -22.5580 -22.5580 -22.0589 -22.0589 -8.2447 -8.2447 0.3228 0.3228 2.4214 2.4214 3.5515 3.5515 4.7669 4.7669 5.7475 5.7475 5.7861 5.7861 6.6016 6.6016 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2443-0.0000 ( 6449 PWs) bands (ev): -50.4209 -50.4209 -45.5927 -45.5927 -45.4635 -45.4635 -22.6906 -22.6906 -22.5628 -22.5628 -22.0492 -22.0492 -8.2134 -8.2134 1.3337 1.3337 2.2513 2.2513 3.1686 3.1686 3.1864 3.1864 5.8805 5.8805 6.3446 6.3446 6.6723 6.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2443 0.1600 ( 6460 PWs) bands (ev): -50.4209 -50.4209 -45.5927 -45.5927 -45.4635 -45.4635 -22.6906 -22.6906 -22.5627 -22.5627 -22.0518 -22.0518 -8.1691 -8.1691 1.3450 1.3450 1.6190 1.6190 3.2846 3.2846 4.0232 4.0232 4.9966 4.9966 6.0958 6.0958 7.5046 7.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2443 0.3201 ( 6431 PWs) bands (ev): -50.4208 -50.4208 -45.5927 -45.5927 -45.4635 -45.4635 -22.6905 -22.6905 -22.5625 -22.5625 -22.0558 -22.0558 -8.0956 -8.0956 0.8788 0.8788 1.6501 1.6501 3.4776 3.4776 4.2032 4.2032 4.9961 4.9961 5.6806 5.6806 7.8660 7.8660 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4088-0.0000 ( 6461 PWs) bands (ev): -50.4196 -50.4196 -45.5752 -45.5752 -45.4831 -45.4831 -22.6915 -22.6915 -22.5639 -22.5639 -22.0486 -22.0486 -8.1811 -8.1811 1.4081 1.4081 2.3655 2.3655 2.6387 2.6387 3.4603 3.4603 5.8598 5.8598 6.1432 6.1432 6.8371 6.8371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4088 0.1600 ( 6452 PWs) bands (ev): -50.4196 -50.4196 -45.5751 -45.5751 -45.4831 -45.4831 -22.6914 -22.6914 -22.5638 -22.5638 -22.0511 -22.0511 -8.1370 -8.1370 1.5068 1.5068 1.6400 1.6400 2.8460 2.8460 4.2117 4.2117 4.9790 4.9790 5.8117 5.8117 7.7146 7.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4088 0.3201 ( 6456 PWs) bands (ev): -50.4196 -50.4196 -45.5751 -45.5751 -45.4831 -45.4831 -22.6913 -22.6913 -22.5636 -22.5636 -22.0552 -22.0552 -8.0638 -8.0638 1.0274 1.0274 1.7077 1.7077 3.0930 3.0930 4.1596 4.1596 4.9450 4.9450 5.4065 5.4065 8.4627 8.4627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5732-0.0000 ( 6452 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6921 -22.6921 -22.5646 -22.5646 -22.0483 -22.0483 -8.1651 -8.1651 1.6319 1.6319 2.2192 2.2192 2.4069 2.4069 3.5738 3.5738 5.8964 5.8964 5.9202 5.9202 7.2967 7.2967 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 0.9145 0.9145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5732 0.1600 ( 6451 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6921 -22.6921 -22.5645 -22.5645 -22.0508 -22.0508 -8.1212 -8.1212 1.6233 1.6233 1.8588 1.8588 2.3404 2.3404 4.3462 4.3462 5.1901 5.1901 5.4089 5.4089 7.9302 7.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5732 0.3201 ( 6454 PWs) bands (ev): -50.4190 -50.4190 -45.5569 -45.5569 -45.5024 -45.5024 -22.6919 -22.6919 -22.5643 -22.5643 -22.0548 -22.0548 -8.0483 -8.0483 1.0973 1.0973 1.9883 1.9883 2.5971 2.5971 4.3596 4.3596 4.7026 4.7026 5.2404 5.2404 8.4315 8.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7377-0.0000 ( 6452 PWs) bands (ev): -50.4195 -50.4195 -45.5666 -45.5666 -45.4917 -45.4917 -22.6923 -22.6923 -22.5645 -22.5645 -22.0485 -22.0485 -8.1767 -8.1767 1.4141 1.4141 2.3722 2.3722 2.6299 2.6299 3.4638 3.4638 5.8647 5.8647 6.1094 6.1094 6.8846 6.8846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7377 0.1600 ( 6455 PWs) bands (ev): -50.4195 -50.4195 -45.5666 -45.5666 -45.4917 -45.4917 -22.6922 -22.6922 -22.5644 -22.5644 -22.0510 -22.0510 -8.1327 -8.1327 1.5136 1.5136 1.6553 1.6553 2.8260 2.8260 4.2192 4.2192 4.9921 4.9921 5.7710 5.7710 7.7546 7.7546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7377 0.3201 ( 6463 PWs) bands (ev): -50.4195 -50.4195 -45.5666 -45.5666 -45.4917 -45.4917 -22.6921 -22.6921 -22.5642 -22.5642 -22.0551 -22.0551 -8.0597 -8.0597 1.0451 1.0451 1.7160 1.7160 3.0762 3.0762 4.1714 4.1714 4.9433 4.9433 5.3626 5.3626 8.5054 8.5054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2490-0.0000 ( 6468 PWs) bands (ev): -50.4207 -50.4207 -45.5855 -45.5855 -45.4708 -45.4708 -22.6916 -22.6916 -22.5636 -22.5636 -22.0491 -22.0491 -8.2079 -8.2079 1.3403 1.3403 2.2593 2.2593 3.1537 3.1537 3.1946 3.1946 5.8846 5.8846 6.3006 6.3006 6.7175 6.7175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2490 0.1600 ( 6468 PWs) bands (ev): -50.4207 -50.4207 -45.5854 -45.5854 -45.4708 -45.4708 -22.6915 -22.6915 -22.5635 -22.5635 -22.0516 -22.0516 -8.1638 -8.1638 1.3550 1.3550 1.6338 1.6338 3.2551 3.2551 4.0371 4.0371 5.0109 5.0109 6.0452 6.0452 7.5368 7.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2490 0.3201 ( 6431 PWs) bands (ev): -50.4207 -50.4207 -45.5854 -45.5854 -45.4708 -45.4708 -22.6914 -22.6914 -22.5633 -22.5633 -22.0557 -22.0557 -8.0905 -8.0905 0.8986 0.8986 1.6601 1.6601 3.4555 3.4555 4.2152 4.2152 5.0040 5.0040 5.6176 5.6176 7.8689 7.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0846-0.0000 ( 6447 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4580 -45.4580 -22.6904 -22.6904 -22.5626 -22.5626 -22.0496 -22.0496 -8.2357 -8.2357 1.4884 1.4884 2.1449 2.1449 2.8507 2.8507 3.4826 3.4826 5.9573 5.9573 6.1762 6.1762 6.9438 6.9438 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0846 0.1600 ( 6452 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4580 -45.4580 -22.6903 -22.6903 -22.5625 -22.5625 -22.0522 -22.0522 -8.1915 -8.1915 1.2784 1.2784 1.8337 1.8337 2.9928 2.9928 4.1805 4.1805 5.3213 5.3213 5.8297 5.8297 7.4442 7.4442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0846 0.3201 ( 6458 PWs) bands (ev): -50.4218 -50.4218 -45.5965 -45.5965 -45.4581 -45.4581 -22.6902 -22.6902 -22.5623 -22.5623 -22.0563 -22.0563 -8.1181 -8.1181 0.7736 0.7736 1.9168 1.9168 3.2235 3.2235 4.4928 4.4928 5.1129 5.1129 5.4640 5.4640 7.5333 7.5333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0799-0.0000 ( 6440 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6900 -22.6900 -22.5623 -22.5623 -22.0497 -22.0497 -8.2381 -8.2381 1.4837 1.4837 2.1415 2.1415 2.8566 2.8566 3.4809 3.4809 5.9472 5.9472 6.2053 6.2053 6.9201 6.9201 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0799 0.1600 ( 6446 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6899 -22.6899 -22.5622 -22.5622 -22.0522 -22.0522 -8.1938 -8.1938 1.2732 1.2732 1.8244 1.8244 3.0085 3.0085 4.1751 4.1751 5.3013 5.3013 5.8660 5.8660 7.4320 7.4320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0799 0.3201 ( 6448 PWs) bands (ev): -50.4219 -50.4219 -45.5993 -45.5993 -45.4552 -45.4552 -22.6898 -22.6898 -22.5620 -22.5620 -22.0563 -22.0563 -8.1203 -8.1203 0.7656 0.7656 1.9084 1.9084 3.2376 3.2376 4.4823 4.4823 5.0981 5.0981 5.5079 5.5079 7.5333 7.5333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6060 ev ! total energy = -146.83217241 Ry Harris-Foulkes estimate = -146.83217241 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.80487387 Ry hartree contribution = 59.39265025 Ry xc contribution = -27.62684362 Ry ewald contribution = -63.79300708 Ry smearing contrib. (-TS) = -0.00009810 Ry convergence has been achieved in 10 iterations Writing output data file NaLi2N.save init_run : 1.80s CPU 1.88s WALL ( 1 calls) electrons : 39.38s CPU 40.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.66s CPU 34.29s WALL ( 10 calls) sum_band : 5.58s CPU 5.66s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.09s CPU 0.09s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.14s WALL ( 1575 calls) cegterg : 32.54s CPU 32.88s WALL ( 750 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.20s WALL ( 750 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 25.18s CPU 25.50s WALL ( 2576 calls) s_psi : 0.55s CPU 0.47s WALL ( 2576 calls) g_psi : 0.06s CPU 0.07s WALL ( 1751 calls) cdiaghg : 5.74s CPU 5.68s WALL ( 2501 calls) cegterg:over : 0.72s CPU 0.70s WALL ( 1751 calls) cegterg:upda : 0.60s CPU 0.68s WALL ( 1751 calls) cegterg:last : 0.28s CPU 0.31s WALL ( 750 calls) cdiaghg:chol : 0.35s CPU 0.36s WALL ( 2501 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 2501 calls) cdiaghg:para : 0.40s CPU 0.42s WALL ( 5002 calls) Called by h_psi: h_psi:vloc : 23.89s CPU 24.17s WALL ( 2576 calls) h_psi:vnl : 1.22s CPU 1.26s WALL ( 2576 calls) add_vuspsi : 0.54s CPU 0.53s WALL ( 2576 calls) General routines calbec : 0.90s CPU 0.94s WALL ( 3326 calls) fft : 0.04s CPU 0.05s WALL ( 205 calls) fftw : 27.32s CPU 27.68s WALL ( 249864 calls) Parallel routines fft_scatter : 9.48s CPU 9.49s WALL ( 250069 calls) PWSCF : 44.53s CPU 46.96s WALL This run was terminated on: 20:16: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=