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 39 39 11 961 961 154 Max 40 40 12 967 967 156 Sum 1405 1405 421 34717 34717 5577 bravais-lattice index = 14 lattice parameter (alat) = 7.0353 a.u. unit-cell volume = 246.2247 (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)= 7.035293 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 246, 28) NL pseudopotentials 0.11 Mb ( 123, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 962) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 246, 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 2.5 secs per-process dynamical memory: 17.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 5.8 secs total energy = -147.16523110 Ry Harris-Foulkes estimate = -147.64852080 Ry estimated scf accuracy < 0.63108247 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.9 total cpu time spent up to now is 9.4 secs total energy = -147.25132631 Ry Harris-Foulkes estimate = -147.81430948 Ry estimated scf accuracy < 1.39852361 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -147.48433388 Ry Harris-Foulkes estimate = -147.48549549 Ry estimated scf accuracy < 0.00395990 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16.4 secs total energy = -147.48491819 Ry Harris-Foulkes estimate = -147.48503263 Ry estimated scf accuracy < 0.00020867 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.6 total cpu time spent up to now is 19.7 secs total energy = -147.48495439 Ry Harris-Foulkes estimate = -147.48495846 Ry estimated scf accuracy < 0.00000783 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 2.2 total cpu time spent up to now is 22.9 secs total energy = -147.48495578 Ry Harris-Foulkes estimate = -147.48495570 Ry estimated scf accuracy < 0.00000057 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -46.4014 -46.4014 -39.6196 -39.6196 -39.5293 -39.5293 -18.4786 -18.4786 -18.3013 -18.3013 -18.3013 -18.3013 -6.1465 -6.1465 5.9192 5.9192 5.9361 5.9361 5.9361 5.9361 8.7814 8.7814 11.8936 11.8936 11.8941 11.8941 11.8941 11.8941 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 0.0000 0.1531 ( 4363 PWs) bands (ev): -46.4005 -46.4005 -39.6167 -39.6167 -39.5329 -39.5329 -18.4815 -18.4815 -18.3060 -18.3060 -18.3024 -18.3024 -6.0828 -6.0828 5.2073 5.2073 5.8044 5.8044 5.8151 5.8151 9.2884 9.2884 12.1783 12.1783 12.1794 12.1794 12.2796 12.2796 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 0.0000 0.3062 ( 4360 PWs) bands (ev): -46.3985 -46.3985 -39.6079 -39.6079 -39.5429 -39.5429 -18.4887 -18.4887 -18.3170 -18.3170 -18.3049 -18.3049 -5.9184 -5.9184 3.9872 3.9872 5.5456 5.5456 5.5555 5.5555 10.0874 10.0874 12.7386 12.7386 12.7424 12.7424 13.0451 13.0451 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 0.0000 0.4593 ( 4350 PWs) bands (ev): -46.3965 -46.3965 -39.5939 -39.5939 -39.5582 -39.5582 -18.4964 -18.4964 -18.3276 -18.3276 -18.3075 -18.3075 -5.7361 -5.7361 3.0437 3.0437 5.3206 5.3206 5.3298 5.3298 10.7727 10.7727 12.9867 12.9867 12.9949 12.9949 13.5518 13.5518 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 0.0000-0.6124 ( 4338 PWs) bands (ev): -46.3957 -46.3957 -39.5779 -39.5779 -39.5746 -39.5746 -18.4997 -18.4997 -18.3319 -18.3319 -18.3086 -18.3086 -5.6543 -5.6543 2.6924 2.6924 5.2350 5.2350 5.2439 5.2439 11.0723 11.0723 12.9854 12.9854 12.9953 12.9953 13.6809 13.6809 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 0.1443-0.0510 ( 4363 PWs) bands (ev): -46.4005 -46.4005 -39.6167 -39.6167 -39.5329 -39.5329 -18.4815 -18.4815 -18.3060 -18.3060 -18.3024 -18.3024 -6.0828 -6.0828 5.2073 5.2073 5.8044 5.8044 5.8151 5.8151 9.2884 9.2884 12.1783 12.1783 12.1794 12.1794 12.2796 12.2796 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 0.1443 0.1021 ( 4372 PWs) bands (ev): -46.4003 -46.4003 -39.6159 -39.6159 -39.5339 -39.5339 -18.4823 -18.4823 -18.3057 -18.3057 -18.3045 -18.3045 -6.0642 -6.0642 5.2965 5.2965 5.6112 5.6112 5.6217 5.6217 9.4309 9.4309 12.1188 12.1188 12.4177 12.4177 12.4199 12.4199 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 0.1443 0.2552 ( 4361 PWs) bands (ev): -46.3986 -46.3986 -39.6096 -39.6096 -39.5411 -39.5411 -18.4878 -18.4878 -18.3143 -18.3143 -18.3067 -18.3067 -5.9395 -5.9395 4.3572 4.3572 5.3280 5.3280 5.4616 5.4616 10.0117 10.0117 12.6068 12.6068 12.9541 12.9541 12.9670 12.9670 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 0.1443 0.4082 ( 4336 PWs) bands (ev): -46.3966 -46.3966 -39.5980 -39.5980 -39.5539 -39.5539 -18.4951 -18.4951 -18.3249 -18.3249 -18.3094 -18.3094 -5.7676 -5.7676 3.3814 3.3814 5.1209 5.1209 5.2220 5.2220 10.6801 10.6801 12.8693 12.8693 13.3170 13.3170 13.5450 13.5450 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 0.1443-0.6634 ( 4357 PWs) bands (ev): -46.3954 -46.3954 -39.5826 -39.5826 -39.5702 -39.5702 -18.4999 -18.4999 -18.3312 -18.3312 -18.3111 -18.3111 -5.6513 -5.6513 2.8530 2.8530 4.9969 4.9969 5.0852 5.0852 11.2300 11.2300 12.5810 12.5810 13.3647 13.3647 14.1557 14.1557 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 0.1443-0.5103 ( 4353 PWs) bands (ev): -46.3957 -46.3957 -39.5874 -39.5874 -39.5652 -39.5652 -18.4988 -18.4988 -18.3300 -18.3300 -18.3106 -18.3106 -5.6754 -5.6754 2.9531 2.9531 4.9109 4.9109 5.2311 5.2311 11.2258 11.2258 12.5282 12.5282 13.3917 13.3917 14.0638 14.0638 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 0.1443-0.3572 ( 4343 PWs) bands (ev): -46.3973 -46.3973 -39.6019 -39.6019 -39.5497 -39.5497 -18.4928 -18.4928 -18.3220 -18.3220 -18.3081 -18.3081 -5.8213 -5.8213 3.6317 3.6317 5.0202 5.0202 5.5001 5.5001 10.6015 10.6015 12.7358 12.7358 13.2467 13.2467 13.4549 13.4549 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 0.1443-0.2041 ( 4377 PWs) bands (ev): -46.3993 -46.3993 -39.6120 -39.6120 -39.5384 -39.5384 -18.4857 -18.4857 -18.3119 -18.3119 -18.3047 -18.3047 -5.9877 -5.9877 4.5733 4.5733 5.3553 5.3553 5.7536 5.7536 9.8405 9.8405 12.5555 12.5555 12.6347 12.6347 12.6969 12.6969 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 0.2887-0.1021 ( 4360 PWs) bands (ev): -46.3985 -46.3985 -39.6079 -39.6079 -39.5429 -39.5429 -18.4887 -18.4887 -18.3170 -18.3170 -18.3049 -18.3049 -5.9184 -5.9184 3.9872 3.9872 5.5456 5.5456 5.5555 5.5555 10.0874 10.0874 12.7386 12.7386 12.7424 12.7424 13.0451 13.0451 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 0.2887 0.0510 ( 4361 PWs) bands (ev): -46.3986 -46.3986 -39.6096 -39.6096 -39.5411 -39.5411 -18.4878 -18.4878 -18.3143 -18.3143 -18.3067 -18.3067 -5.9395 -5.9395 4.3572 4.3572 5.3280 5.3280 5.4616 5.4616 10.0117 10.0117 12.6068 12.6068 12.9541 12.9541 12.9670 12.9670 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 0.2887 0.2041 ( 4360 PWs) bands (ev): -46.3976 -46.3976 -39.6069 -39.6069 -39.5445 -39.5445 -18.4909 -18.4909 -18.3155 -18.3155 -18.3123 -18.3123 -5.8748 -5.8748 4.4013 4.4013 5.0059 5.0059 5.0160 5.0160 9.9418 9.9418 12.6998 12.6998 13.5466 13.5466 13.5541 13.5541 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 0.2887 0.3572 ( 4350 PWs) bands (ev): -46.3960 -46.3960 -39.5995 -39.5995 -39.5528 -39.5528 -18.4962 -18.4962 -18.3231 -18.3231 -18.3151 -18.3151 -5.7543 -5.7543 3.8031 3.8031 4.7865 4.7865 4.7983 4.7983 10.0721 10.0721 13.2916 13.2916 13.6108 13.6108 14.0245 14.0245 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 0.2887-0.7144 ( 4354 PWs) bands (ev): -46.3947 -46.3947 -39.5881 -39.5881 -39.5650 -39.5650 -18.5005 -18.5005 -18.3293 -18.3293 -18.3170 -18.3170 -5.6447 -5.6447 3.2904 3.2904 4.5068 4.5068 4.7550 4.7550 10.6089 10.6089 13.1913 13.1913 14.1807 14.1807 14.2866 14.2866 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 0.2887-0.5613 ( 4347 PWs) bands (ev): -46.3946 -46.3946 -39.5789 -39.5789 -39.5743 -39.5743 -18.5012 -18.5012 -18.3308 -18.3308 -18.3166 -18.3166 -5.6192 -5.6192 3.1524 3.1524 4.3146 4.3146 4.9218 4.9218 11.2968 11.2968 12.5452 12.5452 14.2360 14.2360 14.7400 14.7400 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 0.2887-0.4082 ( 4335 PWs) bands (ev): -46.3957 -46.3957 -39.5918 -39.5918 -39.5607 -39.5607 -18.4979 -18.4979 -18.3276 -18.3276 -18.3131 -18.3131 -5.6964 -5.6964 3.3371 3.3371 4.4630 4.4630 5.2228 5.2228 11.3843 11.3843 12.2785 12.2785 14.1522 14.1522 14.4731 14.4736 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 0.2887-0.2552 ( 4343 PWs) bands (ev): -46.3973 -46.3973 -39.6019 -39.6019 -39.5497 -39.5497 -18.4928 -18.4928 -18.3220 -18.3220 -18.3081 -18.3081 -5.8213 -5.8213 3.6317 3.6317 5.0202 5.0202 5.5001 5.5001 10.6015 10.6015 12.7358 12.7358 13.2467 13.2468 13.4549 13.4549 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 0.4330-0.1531 ( 4350 PWs) bands (ev): -46.3965 -46.3965 -39.5939 -39.5939 -39.5582 -39.5582 -18.4964 -18.4964 -18.3276 -18.3276 -18.3075 -18.3075 -5.7361 -5.7361 3.0437 3.0437 5.3206 5.3206 5.3298 5.3298 10.7727 10.7727 12.9867 12.9867 12.9949 12.9949 13.5518 13.5518 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 0.4330-0.0000 ( 4336 PWs) bands (ev): -46.3966 -46.3966 -39.5980 -39.5980 -39.5539 -39.5539 -18.4951 -18.4951 -18.3249 -18.3249 -18.3094 -18.3094 -5.7676 -5.7676 3.3814 3.3814 5.1209 5.1209 5.2220 5.2220 10.6801 10.6801 12.8693 12.8693 13.3170 13.3170 13.5450 13.5450 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 0.4330 0.1531 ( 4350 PWs) bands (ev): -46.3960 -46.3960 -39.5995 -39.5995 -39.5528 -39.5528 -18.4962 -18.4962 -18.3231 -18.3231 -18.3151 -18.3151 -5.7543 -5.7543 3.8031 3.8031 4.7865 4.7865 4.7983 4.7983 10.0721 10.0721 13.2916 13.2916 13.6108 13.6108 14.0245 14.0245 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 0.4330 0.3062 ( 4348 PWs) bands (ev): -46.3949 -46.3949 -39.5977 -39.5977 -39.5552 -39.5552 -18.4990 -18.4990 -18.3243 -18.3243 -18.3202 -18.3202 -5.7021 -5.7021 3.8903 3.8903 4.5295 4.5295 4.5395 4.5395 9.4017 9.4017 13.3473 13.3473 14.6231 14.6233 14.6357 14.6357 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 0.4330-0.7655 ( 4329 PWs) bands (ev): -46.3941 -46.3941 -39.5923 -39.5923 -39.5611 -39.5611 -18.5016 -18.5016 -18.3274 -18.3274 -18.3223 -18.3223 -5.6388 -5.6388 3.7413 3.7413 4.2191 4.2191 4.4700 4.4700 9.5419 9.5419 13.8033 13.8033 14.4985 14.4985 14.8600 14.8600 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 0.4330-0.6124 ( 4354 PWs) bands (ev): -46.3940 -46.3940 -39.5840 -39.5840 -39.5695 -39.5695 -18.5024 -18.5024 -18.3294 -18.3294 -18.3217 -18.3217 -5.6032 -5.6032 3.5882 3.5882 3.9183 3.9183 4.6175 4.6175 10.3658 10.3658 13.5865 13.5865 14.7354 14.7354 14.8439 14.8439 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 0.4330-0.4593 ( 4347 PWs) bands (ev): -46.3946 -46.3946 -39.5789 -39.5789 -39.5743 -39.5743 -18.5012 -18.5012 -18.3308 -18.3308 -18.3166 -18.3166 -5.6192 -5.6192 3.1524 3.1524 4.3146 4.3146 4.9218 4.9218 11.2968 11.2968 12.5452 12.5452 14.2360 14.2360 14.7400 14.7400 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 0.4330-0.3062 ( 4353 PWs) bands (ev): -46.3957 -46.3957 -39.5874 -39.5874 -39.5652 -39.5652 -18.4988 -18.4988 -18.3300 -18.3300 -18.3106 -18.3106 -5.6754 -5.6754 2.9531 2.9531 4.9109 4.9109 5.2311 5.2311 11.2258 11.2258 12.5282 12.5282 13.3917 13.3917 14.0638 14.0638 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 = 0.0000-0.5774 0.2041 ( 4338 PWs) bands (ev): -46.3957 -46.3957 -39.5779 -39.5779 -39.5746 -39.5746 -18.4997 -18.4997 -18.3319 -18.3319 -18.3086 -18.3086 -5.6543 -5.6543 2.6924 2.6924 5.2350 5.2350 5.2439 5.2439 11.0723 11.0723 12.9854 12.9854 12.9953 12.9953 13.6809 13.6809 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 = 0.0000-0.5774 0.3572 ( 4357 PWs) bands (ev): -46.3954 -46.3954 -39.5826 -39.5826 -39.5702 -39.5702 -18.4999 -18.4999 -18.3312 -18.3312 -18.3111 -18.3111 -5.6513 -5.6513 2.8530 2.8530 4.9969 4.9969 5.0852 5.0852 11.2300 11.2300 12.5810 12.5810 13.3647 13.3647 14.1557 14.1557 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 = 0.0000-0.5774 0.5103 ( 4354 PWs) bands (ev): -46.3947 -46.3947 -39.5881 -39.5881 -39.5650 -39.5650 -18.5005 -18.5005 -18.3293 -18.3293 -18.3170 -18.3170 -5.6447 -5.6447 3.2904 3.2904 4.5068 4.5068 4.7550 4.7550 10.6089 10.6089 13.1913 13.1913 14.1807 14.1807 14.2866 14.2866 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 = 0.0000-0.5774 0.6634 ( 4329 PWs) bands (ev): -46.3941 -46.3941 -39.5923 -39.5923 -39.5611 -39.5611 -18.5016 -18.5016 -18.3274 -18.3274 -18.3223 -18.3223 -5.6388 -5.6388 3.7413 3.7413 4.2191 4.2191 4.4700 4.4700 9.5419 9.5419 13.8033 13.8033 14.4985 14.4985 14.8600 14.8600 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 = 0.0000-0.5774-0.4082 ( 4360 PWs) bands (ev): -46.3938 -46.3938 -39.5939 -39.5939 -39.5597 -39.5597 -18.5022 -18.5022 -18.3276 -18.3276 -18.3234 -18.3234 -5.6367 -5.6367 3.7550 3.7550 4.3570 4.3570 4.3671 4.3671 9.0188 9.0188 13.6403 13.6403 15.0968 15.0968 15.1116 15.1116 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 = 0.1250 0.2165-0.1531 ( 4361 PWs) bands (ev): -46.3986 -46.3986 -39.6096 -39.6096 -39.5411 -39.5411 -18.4878 -18.4878 -18.3143 -18.3143 -18.3067 -18.3067 -5.9395 -5.9395 4.3572 4.3572 5.3280 5.3280 5.4616 5.4616 10.0117 10.0117 12.6068 12.6068 12.9541 12.9541 12.9670 12.9670 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 = 0.1250 0.2165-0.0000 ( 4377 PWs) bands (ev): -46.3993 -46.3993 -39.6120 -39.6120 -39.5384 -39.5384 -18.4857 -18.4857 -18.3119 -18.3119 -18.3047 -18.3047 -5.9877 -5.9877 4.5733 4.5733 5.3553 5.3553 5.7536 5.7536 9.8405 9.8405 12.5555 12.5555 12.6347 12.6347 12.6969 12.6969 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 = 0.1250 0.2165 0.3062 ( 4339 PWs) bands (ev): -46.3970 -46.3970 -39.6024 -39.6024 -39.5493 -39.5493 -18.4932 -18.4932 -18.3210 -18.3210 -18.3107 -18.3107 -5.8161 -5.8161 3.8516 3.8516 4.8342 4.8342 5.2852 5.2852 10.4583 10.4583 12.8984 12.8984 13.1865 13.1865 13.7550 13.7550 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 = 0.1250 0.2165-0.7655 ( 4346 PWs) bands (ev): -46.3954 -46.3954 -39.5910 -39.5910 -39.5617 -39.5617 -18.4987 -18.4987 -18.3282 -18.3282 -18.3141 -18.3141 -5.6816 -5.6816 3.2870 3.2870 4.5880 4.5880 5.0158 5.0158 11.1103 11.1103 12.4670 12.4670 14.0766 14.0766 14.1839 14.1839 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 = 0.1250 0.2165-0.6124 ( 4350 PWs) bands (ev): -46.3947 -46.3947 -39.5774 -39.5774 -39.5757 -39.5757 -18.5011 -18.5011 -18.3311 -18.3311 -18.3155 -18.3155 -5.6222 -5.6222 3.0458 3.0458 4.5641 4.5641 4.8532 4.8532 11.6483 11.6483 12.0238 12.0238 14.1800 14.1800 14.6070 14.6070 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 = 0.1250 0.3608-0.2041 ( 4336 PWs) bands (ev): -46.3966 -46.3966 -39.5980 -39.5980 -39.5539 -39.5539 -18.4951 -18.4951 -18.3249 -18.3249 -18.3094 -18.3094 -5.7676 -5.7676 3.3814 3.3814 5.1209 5.1209 5.2220 5.2220 10.6801 10.6801 12.8693 12.8693 13.3170 13.3170 13.5450 13.5450 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 = 0.1250 0.3608-0.0510 ( 4343 PWs) bands (ev): -46.3973 -46.3973 -39.6019 -39.6019 -39.5497 -39.5497 -18.4928 -18.4928 -18.3220 -18.3220 -18.3081 -18.3081 -5.8213 -5.8213 3.6317 3.6317 5.0202 5.0202 5.5001 5.5001 10.6015 10.6015 12.7358 12.7358 13.2467 13.2467 13.4549 13.4549 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 = 0.1250 0.3608 0.1021 ( 4339 PWs) bands (ev): -46.3970 -46.3970 -39.6024 -39.6024 -39.5493 -39.5493 -18.4932 -18.4932 -18.3210 -18.3210 -18.3107 -18.3107 -5.8161 -5.8161 3.8516 3.8516 4.8342 4.8342 5.2852 5.2852 10.4583 10.4583 12.8984 12.8984 13.1865 13.1865 13.7550 13.7550 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 = 0.1250 0.3608 0.2552 ( 4350 PWs) bands (ev): -46.3960 -46.3960 -39.5995 -39.5995 -39.5528 -39.5528 -18.4962 -18.4962 -18.3231 -18.3231 -18.3151 -18.3151 -5.7543 -5.7543 3.8031 3.8031 4.7865 4.7865 4.7983 4.7983 10.0721 10.0721 13.2916 13.2916 13.6108 13.6108 14.0245 14.0245 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 = 0.1250 0.3608-0.8165 ( 4339 PWs) bands (ev): -46.3947 -46.3947 -39.5929 -39.5929 -39.5602 -39.5602 -18.4999 -18.4999 -18.3269 -18.3269 -18.3191 -18.3191 -5.6669 -5.6669 3.6320 3.6320 4.4122 4.4122 4.5900 4.5900 10.1768 10.1768 13.4357 13.4357 13.8232 13.8232 14.8696 14.8696 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 = 0.1250 0.3608-0.6634 ( 4341 PWs) bands (ev): -46.3941 -46.3941 -39.5832 -39.5832 -39.5703 -39.5703 -18.5022 -18.5022 -18.3291 -18.3291 -18.3215 -18.3215 -5.6058 -5.6058 3.4964 3.4964 4.1560 4.1560 4.4592 4.4592 10.8588 10.8588 12.8019 12.8019 14.5909 14.5909 15.1359 15.1359 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 = 0.1250 0.3608-0.5103 ( 4332 PWs) bands (ev): -46.3944 -46.3944 -39.5812 -39.5812 -39.5721 -39.5721 -18.5016 -18.5016 -18.3297 -18.3297 -18.3194 -18.3194 -5.6123 -5.6123 3.3711 3.3711 4.1482 4.1482 4.6866 4.6866 11.7120 11.7120 11.9286 11.9286 14.7345 14.7345 14.8934 14.8934 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 = 0.1250 0.3608-0.3572 ( 4346 PWs) bands (ev): -46.3954 -46.3954 -39.5910 -39.5910 -39.5617 -39.5617 -18.4987 -18.4987 -18.3282 -18.3282 -18.3141 -18.3141 -5.6816 -5.6816 3.2870 3.2870 4.5880 4.5880 5.0158 5.0158 11.1103 11.1103 12.4670 12.4670 14.0766 14.0766 14.1839 14.1839 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 = 0.1250-0.6495 0.1531 ( 4357 PWs) bands (ev): -46.3954 -46.3954 -39.5826 -39.5826 -39.5702 -39.5702 -18.4999 -18.4999 -18.3312 -18.3312 -18.3111 -18.3111 -5.6513 -5.6513 2.8530 2.8530 4.9969 4.9969 5.0852 5.0852 11.2300 11.2300 12.5810 12.5810 13.3647 13.3647 14.1557 14.1557 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 = 0.1250-0.6495 0.3062 ( 4353 PWs) bands (ev): -46.3957 -46.3957 -39.5874 -39.5874 -39.5652 -39.5652 -18.4988 -18.4988 -18.3300 -18.3300 -18.3106 -18.3106 -5.6754 -5.6754 2.9531 2.9531 4.9109 4.9109 5.2311 5.2311 11.2258 11.2258 12.5282 12.5282 13.3917 13.3917 14.0638 14.0638 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 = 0.1250-0.6495 0.4593 ( 4346 PWs) bands (ev): -46.3954 -46.3954 -39.5910 -39.5910 -39.5617 -39.5617 -18.4987 -18.4987 -18.3282 -18.3282 -18.3141 -18.3141 -5.6816 -5.6816 3.2870 3.2870 4.5880 4.5880 5.0158 5.0158 11.1103 11.1103 12.4670 12.4670 14.0766 14.0766 14.1839 14.1839 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 = 0.1250-0.6495 0.6124 ( 4339 PWs) bands (ev): -46.3947 -46.3947 -39.5929 -39.5929 -39.5602 -39.5602 -18.4999 -18.4999 -18.3269 -18.3269 -18.3191 -18.3191 -5.6669 -5.6669 3.6320 3.6320 4.4122 4.4122 4.5900 4.5900 10.1768 10.1768 13.4357 13.4357 13.8232 13.8232 14.8696 14.8696 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 = 0.1250-0.6495-0.4593 ( 4329 PWs) bands (ev): -46.3941 -46.3941 -39.5923 -39.5923 -39.5611 -39.5611 -18.5016 -18.5016 -18.3274 -18.3274 -18.3223 -18.3223 -5.6388 -5.6388 3.7413 3.7413 4.2191 4.2191 4.4700 4.4700 9.5419 9.5419 13.8033 13.8033 14.4985 14.4985 14.8600 14.8600 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 = 0.1250-0.6495-0.3062 ( 4330 PWs) bands (ev): -46.3938 -46.3938 -39.5889 -39.5889 -39.5647 -39.5647 -18.5025 -18.5025 -18.3273 -18.3273 -18.3244 -18.3244 -5.6130 -5.6130 3.8309 3.8309 4.0764 4.0764 4.2576 4.2576 9.8726 9.8726 13.9301 13.9301 14.1090 14.1090 15.3692 15.3692 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 = 0.1250-0.6495-0.1531 ( 4341 PWs) bands (ev): -46.3941 -46.3941 -39.5832 -39.5832 -39.5703 -39.5703 -18.5022 -18.5022 -18.3291 -18.3291 -18.3215 -18.3215 -5.6058 -5.6058 3.4964 3.4964 4.1560 4.1560 4.4592 4.4592 10.8588 10.8588 12.8019 12.8019 14.5909 14.5909 15.1359 15.1359 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 = 0.1250-0.6495 0.0000 ( 4350 PWs) bands (ev): -46.3947 -46.3947 -39.5774 -39.5774 -39.5757 -39.5757 -18.5011 -18.5011 -18.3311 -18.3311 -18.3155 -18.3155 -5.6222 -5.6222 3.0458 3.0458 4.5641 4.5641 4.8532 4.8532 11.6483 11.6483 12.0238 12.0238 14.1800 14.1800 14.6070 14.6070 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 = 0.2500-0.7217 0.1021 ( 4354 PWs) bands (ev): -46.3947 -46.3947 -39.5881 -39.5881 -39.5650 -39.5650 -18.5005 -18.5005 -18.3293 -18.3293 -18.3170 -18.3170 -5.6447 -5.6447 3.2904 3.2904 4.5068 4.5068 4.7550 4.7550 10.6089 10.6089 13.1913 13.1913 14.1807 14.1807 14.2866 14.2866 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 = 0.2500-0.7217 0.2552 ( 4346 PWs) bands (ev): -46.3954 -46.3954 -39.5910 -39.5910 -39.5617 -39.5617 -18.4987 -18.4987 -18.3282 -18.3282 -18.3141 -18.3141 -5.6816 -5.6816 3.2870 3.2870 4.5880 4.5880 5.0158 5.0158 11.1103 11.1103 12.4670 12.4670 14.0766 14.0766 14.1839 14.1839 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 = 0.2500-0.7217 0.4082 ( 4335 PWs) bands (ev): -46.3957 -46.3957 -39.5918 -39.5918 -39.5607 -39.5607 -18.4979 -18.4979 -18.3276 -18.3276 -18.3131 -18.3131 -5.6964 -5.6964 3.3371 3.3371 4.4630 4.4630 5.2228 5.2228 11.3843 11.3843 12.2785 12.2785 14.1522 14.1522 14.4732 14.4733 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 = 0.2500-0.7217-0.3572 ( 4341 PWs) bands (ev): -46.3941 -46.3941 -39.5832 -39.5832 -39.5703 -39.5703 -18.5022 -18.5022 -18.3291 -18.3291 -18.3215 -18.3215 -5.6058 -5.6058 3.4964 3.4964 4.1560 4.1560 4.4592 4.4592 10.8588 10.8588 12.8019 12.8019 14.5909 14.5909 15.1359 15.1359 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 = 0.2500-0.7217-0.2041 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5768 -39.5768 -39.5768 -39.5768 -18.5028 -18.5028 -18.3266 -18.3266 -18.3259 -18.3259 -5.5890 -5.5890 3.8318 3.8318 4.0290 4.0290 4.0317 4.0317 11.5753 11.5753 12.0131 12.0131 14.9808 14.9808 14.9830 14.9830 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 = 0.2500-0.5774 0.0510 ( 4347 PWs) bands (ev): -46.3946 -46.3946 -39.5789 -39.5789 -39.5743 -39.5743 -18.5012 -18.5012 -18.3308 -18.3308 -18.3166 -18.3166 -5.6192 -5.6192 3.1524 3.1524 4.3146 4.3146 4.9218 4.9218 11.2968 11.2968 12.5452 12.5452 14.2360 14.2360 14.7400 14.7400 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 = 0.2500-0.5774 0.2041 ( 4350 PWs) bands (ev): -46.3947 -46.3947 -39.5774 -39.5774 -39.5757 -39.5757 -18.5011 -18.5011 -18.3311 -18.3311 -18.3155 -18.3155 -5.6222 -5.6222 3.0458 3.0458 4.5641 4.5641 4.8532 4.8532 11.6483 11.6483 12.0238 12.0238 14.1800 14.1800 14.6070 14.6070 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 = 0.2500-0.5774 0.5103 ( 4332 PWs) bands (ev): -46.3944 -46.3944 -39.5812 -39.5812 -39.5721 -39.5721 -18.5016 -18.5016 -18.3297 -18.3297 -18.3194 -18.3194 -5.6123 -5.6123 3.3711 3.3711 4.1482 4.1482 4.6866 4.6866 11.7120 11.7120 11.9286 11.9286 14.7345 14.7345 14.8934 14.8934 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 = 0.2500-0.5774-0.5613 ( 4341 PWs) bands (ev): -46.3941 -46.3941 -39.5832 -39.5832 -39.5703 -39.5703 -18.5022 -18.5022 -18.3291 -18.3291 -18.3215 -18.3215 -5.6058 -5.6058 3.4964 3.4964 4.1560 4.1560 4.4592 4.4592 10.8588 10.8588 12.8019 12.8019 14.5909 14.5909 15.1359 15.1359 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 = 0.2500-0.5774-0.4082 ( 4354 PWs) bands (ev): -46.3940 -46.3940 -39.5840 -39.5840 -39.5695 -39.5695 -18.5024 -18.5024 -18.3294 -18.3294 -18.3217 -18.3217 -5.6032 -5.6032 3.5882 3.5882 3.9183 3.9183 4.6175 4.6175 10.3658 10.3658 13.5865 13.5865 14.7354 14.7355 14.8439 15.3081 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 7.6683 ev ! total energy = -147.48495584 Ry Harris-Foulkes estimate = -147.48495584 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.92010385 Ry hartree contribution = 46.98162908 Ry xc contribution = -28.03510484 Ry ewald contribution = -82.51137624 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaLi2N.save init_run : 1.42s CPU 1.48s WALL ( 1 calls) electrons : 22.94s CPU 23.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.37s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.70s CPU 20.15s WALL ( 7 calls) sum_band : 3.17s CPU 3.24s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.04s CPU 0.04s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 975 calls) cegterg : 19.29s CPU 19.54s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 455 calls) addusdens : 0.03s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 15.30s CPU 15.70s WALL ( 1646 calls) s_psi : 0.29s CPU 0.23s WALL ( 1646 calls) g_psi : 0.02s CPU 0.03s WALL ( 1126 calls) cdiaghg : 3.87s CPU 3.67s WALL ( 1581 calls) cegterg:over : 0.34s CPU 0.37s WALL ( 1126 calls) cegterg:upda : 0.24s CPU 0.28s WALL ( 1126 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 455 calls) cdiaghg:chol : 0.22s CPU 0.21s WALL ( 1581 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1581 calls) cdiaghg:para : 0.30s CPU 0.26s WALL ( 3162 calls) Called by h_psi: h_psi:vloc : 14.75s CPU 15.07s WALL ( 1646 calls) h_psi:vnl : 0.54s CPU 0.62s WALL ( 1646 calls) add_vuspsi : 0.24s CPU 0.27s WALL ( 1646 calls) General routines calbec : 0.46s CPU 0.46s WALL ( 2101 calls) fft : 0.03s CPU 0.03s WALL ( 148 calls) fftw : 16.53s CPU 17.03s WALL ( 160868 calls) Parallel routines fft_scatter : 5.50s CPU 5.48s WALL ( 161016 calls) PWSCF : 26.92s CPU 28.92s WALL This run was terminated on: 20:15:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=