Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 1214 1214 188 Max 23 23 7 1224 1224 196 Sum 769 769 223 43899 43899 6917 bravais-lattice index = 14 lattice parameter (alat) = 5.1930 a.u. unit-cell volume = 311.0465 (a.u.)^3 number of atoms/cell = 6 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)= 5.192967 celldm(2)= 1.000000 celldm(3)= 2.564767 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.564767 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389899 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2823836 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2823836 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0974747), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1949495), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0974747), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1949495), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0974747), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1949495), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0974747), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1949495), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0974747), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1949495), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0974747), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1949495), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0974747), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1949495), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0974747), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1949495), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0974747), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1949495), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0974747), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1949495), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0974747), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1949495), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0974747), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1949495), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0974747), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1949495), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0974747), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1949495), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0974747), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1949495), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0974747), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1949495), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0974747), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1949495), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0974747), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1949495), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0974747), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1949495), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 43899 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 320, 28) NL pseudopotentials 0.21 Mb ( 160, 84) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1223) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 320, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 84, 2, 28) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.99014, renormalised to 20.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.8 secs total energy = -67.19512608 Ry Harris-Foulkes estimate = -67.57057833 Ry estimated scf accuracy < 0.57406072 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -67.32736910 Ry Harris-Foulkes estimate = -67.42610669 Ry estimated scf accuracy < 0.18499004 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.3 secs total energy = -67.37024042 Ry Harris-Foulkes estimate = -67.37208238 Ry estimated scf accuracy < 0.00594723 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 3.8 total cpu time spent up to now is 17.0 secs total energy = -67.37121148 Ry Harris-Foulkes estimate = -67.37114765 Ry estimated scf accuracy < 0.00019627 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20.1 secs total energy = -67.37122406 Ry Harris-Foulkes estimate = -67.37122433 Ry estimated scf accuracy < 0.00000121 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 2.9 total cpu time spent up to now is 23.5 secs total energy = -67.37122477 Ry Harris-Foulkes estimate = -67.37122474 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.2 total cpu time spent up to now is 26.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -38.4265 -38.4265 -38.4240 -38.4240 -7.4027 -7.4027 -7.1600 -7.1600 0.6864 0.6864 2.5935 2.5935 6.9722 6.9722 6.9786 6.9786 7.0685 7.0685 7.0750 7.0750 10.6623 10.6623 15.6240 15.6240 15.6276 15.6277 16.2434 16.2452 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 0.0975 ( 5515 PWs) bands (ev): -38.4262 -38.4262 -38.4244 -38.4244 -7.3696 -7.3696 -7.1983 -7.1983 0.9150 0.9150 2.2410 2.2410 6.9861 6.9861 6.9925 6.9925 7.0542 7.0542 7.0607 7.0607 11.3819 11.3819 15.3149 15.3149 15.7027 15.7027 15.7064 15.7064 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 0.0000-0.1949 ( 5576 PWs) bands (ev): -38.4253 -38.4253 -38.4253 -38.4253 -7.2865 -7.2865 -7.2865 -7.2865 1.5207 1.5207 1.5207 1.5207 7.0199 7.0199 7.0199 7.0199 7.0264 7.0264 7.0264 7.0264 13.1641 13.1641 13.1641 13.1641 15.9076 15.9094 15.9109 15.9112 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 0.0962-0.0000 ( 5501 PWs) bands (ev): -38.4236 -38.4236 -38.4211 -38.4211 -7.2765 -7.2765 -7.0281 -7.0281 0.8112 0.8112 2.7546 2.7546 6.3627 6.3627 6.4959 6.4959 6.6779 6.6779 6.7938 6.7938 10.6976 10.6976 15.6843 15.6843 16.1022 16.1022 16.1993 16.1993 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 0.0962 0.0975 ( 5519 PWs) bands (ev): -38.4232 -38.4232 -38.4215 -38.4215 -7.2427 -7.2427 -7.0673 -7.0673 1.0431 1.0431 2.3930 2.3930 6.3827 6.3827 6.4771 6.4771 6.6946 6.6946 6.7765 6.7765 11.4231 11.4231 15.3391 15.3391 15.7854 15.7854 16.0389 16.0389 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 0.0962-0.1949 ( 5536 PWs) bands (ev): -38.4224 -38.4224 -38.4224 -38.4224 -7.1576 -7.1576 -7.1576 -7.1576 1.6584 1.6584 1.6584 1.6584 6.4303 6.4303 6.4303 6.4303 6.7353 6.7353 6.7353 6.7353 13.2150 13.2150 13.2150 13.2150 15.8946 15.8946 15.8946 15.8947 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 0.1925-0.0000 ( 5507 PWs) bands (ev): -38.4156 -38.4156 -38.4132 -38.4132 -6.8998 -6.8998 -6.6350 -6.6350 1.1828 1.1828 3.2334 3.2334 4.8682 4.8682 5.0750 5.0750 5.9932 5.9932 6.1433 6.1433 10.8167 10.8167 15.1515 15.1515 15.6077 15.6077 15.7818 15.7818 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 0.1925 0.0975 ( 5509 PWs) bands (ev): -38.4152 -38.4152 -38.4136 -38.4136 -6.8639 -6.8639 -6.6769 -6.6769 1.4234 1.4234 2.8418 2.8418 4.9047 4.9047 5.0483 5.0483 6.0146 6.0146 6.1208 6.1208 11.5501 11.5501 15.1067 15.1067 15.4208 15.4208 15.7076 15.7076 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 0.1925-0.1949 ( 5514 PWs) bands (ev): -38.4144 -38.4144 -38.4144 -38.4144 -6.7733 -6.7733 -6.7733 -6.7733 2.0648 2.0648 2.0648 2.0648 4.9796 4.9796 4.9796 4.9796 6.0672 6.0672 6.0672 6.0672 13.3185 13.3185 13.3185 13.3185 15.6256 15.6256 15.6256 15.6256 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 0.2887-0.0000 ( 5495 PWs) bands (ev): -38.4046 -38.4046 -38.4024 -38.4024 -6.2810 -6.2810 -5.9912 -5.9912 1.7880 1.7880 3.0292 3.0292 3.2953 3.2953 4.0140 4.0140 5.2455 5.2455 5.4225 5.4225 11.0425 11.0425 12.9689 12.9689 14.7217 14.7217 15.2449 15.2449 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 0.0975 ( 5493 PWs) bands (ev): -38.4043 -38.4043 -38.4027 -38.4027 -6.2418 -6.2418 -6.0372 -6.0372 2.0316 2.0316 3.0229 3.0229 3.2675 3.2675 3.6409 3.6409 5.2707 5.2707 5.3958 5.3958 11.7595 11.7595 13.1901 13.1901 14.3343 14.3343 15.0748 15.0748 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 0.2887-0.1949 ( 5506 PWs) bands (ev): -38.4035 -38.4035 -38.4035 -38.4035 -6.1429 -6.1429 -6.1429 -6.1429 2.6509 2.6509 2.6509 2.6509 3.2567 3.2567 3.2567 3.2567 5.3325 5.3325 5.3325 5.3325 13.1960 13.1960 13.1960 13.1960 14.1342 14.1342 14.1342 14.1342 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 0.3849-0.0000 ( 5498 PWs) bands (ev): -38.3936 -38.3936 -38.3916 -38.3916 -5.4449 -5.4449 -5.1250 -5.1250 1.1876 1.1876 1.4778 1.4778 2.5847 2.5847 4.6287 4.6287 4.8226 4.8226 5.0509 5.0509 10.8889 10.8889 11.3846 11.3846 12.9126 12.9126 14.7461 14.7461 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 0.3849 0.0975 ( 5492 PWs) bands (ev): -38.3933 -38.3933 -38.3919 -38.3919 -5.4017 -5.4017 -5.1759 -5.1759 1.2167 1.2167 1.4106 1.4106 2.8955 2.8955 4.5829 4.5829 4.6562 4.6562 4.7933 4.7933 11.0442 11.0442 12.0334 12.0334 12.6529 12.6529 14.6839 14.6840 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 0.3849-0.1949 ( 5466 PWs) bands (ev): -38.3926 -38.3926 -38.3926 -38.3926 -5.2926 -5.2926 -5.2926 -5.2926 1.2988 1.2988 1.2988 1.2988 3.6679 3.6679 3.6679 3.6679 4.7238 4.7238 4.7238 4.7238 11.6035 11.6035 11.6035 11.6035 13.8953 13.8953 13.8953 13.8953 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 0.4811-0.0000 ( 5484 PWs) bands (ev): -38.3856 -38.3856 -38.3836 -38.3836 -4.4858 -4.4858 -4.1360 -4.1360 -0.4037 -0.4037 -0.1402 -0.1402 3.4291 3.4291 4.2332 4.2332 4.4362 4.4362 6.1820 6.1820 9.3043 9.3043 11.1102 11.1102 11.7833 11.7833 14.2715 14.2715 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 0.4811 0.0975 ( 5488 PWs) bands (ev): -38.3853 -38.3853 -38.3839 -38.3839 -4.4382 -4.4382 -4.1912 -4.1912 -0.3756 -0.3756 -0.1929 -0.1929 3.7604 3.7604 4.2619 4.2619 4.4054 4.4054 5.6510 5.6510 9.4332 9.4332 10.6569 10.6569 12.6596 12.6596 14.3487 14.3487 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 0.4811-0.1949 ( 5454 PWs) bands (ev): -38.3846 -38.3846 -38.3846 -38.3846 -4.3185 -4.3185 -4.3185 -4.3185 -0.2959 -0.2959 -0.2959 -0.2959 4.3326 4.3326 4.3326 4.3326 4.6187 4.6187 4.6187 4.6187 9.9345 9.9345 9.9345 9.9345 13.9877 13.9877 13.9877 13.9877 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 0.0000 ( 5486 PWs) bands (ev): -38.3826 -38.3826 -38.3807 -38.3807 -3.8933 -3.8933 -3.5326 -3.5326 -1.1725 -1.1725 -1.0006 -1.0006 3.8676 3.8676 4.0977 4.0977 4.3036 4.3036 6.7676 6.7676 8.7867 8.7867 10.1080 10.1080 11.9985 11.9985 14.0306 14.0306 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 0.0975 ( 5484 PWs) bands (ev): -38.3823 -38.3823 -38.3810 -38.3810 -3.8428 -3.8428 -3.5876 -3.5876 -1.1584 -1.1584 -1.0403 -1.0403 4.1268 4.1268 4.2200 4.2200 4.2724 4.2724 6.2366 6.2366 8.7846 8.7846 9.7724 9.7724 12.8660 12.8660 14.1768 14.1768 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 = 0.0000-0.5774-0.1949 ( 5456 PWs) bands (ev): -38.3816 -38.3816 -38.3816 -38.3816 -3.7176 -3.7176 -3.7176 -3.7176 -1.1118 -1.1118 -1.1118 -1.1118 4.1985 4.1985 4.1985 4.1985 5.1388 5.1388 5.1388 5.1388 9.1619 9.1619 9.1619 9.1619 14.0227 14.0227 14.0227 14.0227 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 = 0.0833 0.1443-0.0000 ( 5519 PWs) bands (ev): -38.4181 -38.4181 -38.4157 -38.4157 -7.0250 -7.0250 -6.7655 -6.7655 1.0597 1.0597 3.0746 3.0746 5.4167 5.4167 5.5935 5.5935 6.0799 6.0799 6.2226 6.2226 10.7927 10.7927 15.7205 15.7205 16.0038 16.0038 16.0680 16.0680 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 = 0.0833 0.1443 0.0975 ( 5519 PWs) bands (ev): -38.4178 -38.4178 -38.4161 -38.4161 -6.9897 -6.9897 -6.8065 -6.8065 1.2977 1.2977 2.6941 2.6941 5.4426 5.4426 5.5682 5.5682 6.1052 6.1052 6.2035 6.2035 11.5235 11.5235 15.3541 15.3541 15.8801 15.8801 16.0187 16.0187 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 = 0.0833 0.1443-0.1949 ( 5506 PWs) bands (ev): -38.4169 -38.4169 -38.4169 -38.4169 -6.9010 -6.9010 -6.9010 -6.9010 1.9310 1.9310 1.9310 1.9310 5.5055 5.5055 5.5055 5.5055 6.1565 6.1565 6.1565 6.1565 13.3123 13.3123 13.3125 13.3125 16.0414 16.0415 16.0418 16.0418 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 = 0.0833 0.2406-0.0000 ( 5514 PWs) bands (ev): -38.4086 -38.4086 -38.4064 -38.4064 -6.5267 -6.5267 -6.2467 -6.2467 1.5504 1.5504 3.7051 3.7051 3.8876 3.8876 4.1311 4.1311 5.2156 5.2156 5.3887 5.3887 11.0101 11.0101 13.7961 13.7961 15.3071 15.3071 16.0427 16.0432 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 = 0.0833 0.2406 0.0975 ( 5508 PWs) bands (ev): -38.4083 -38.4083 -38.4067 -38.4067 -6.4888 -6.4888 -6.2911 -6.2911 1.7976 1.7976 3.2712 3.2712 3.9365 3.9365 4.1005 4.1005 5.2532 5.2532 5.3684 5.3684 11.7386 11.7386 14.0228 14.0228 14.8621 14.8621 15.8269 15.8269 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 = 0.0833 0.2406-0.1949 ( 5498 PWs) bands (ev): -38.4075 -38.4075 -38.4075 -38.4075 -6.3931 -6.3931 -6.3931 -6.3931 2.4589 2.4589 2.4589 2.4589 4.0196 4.0196 4.0196 4.0196 5.3163 5.3163 5.3163 5.3163 13.4160 13.4160 13.4163 13.4163 14.7631 14.7631 14.7634 14.7634 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 = 0.0833 0.3368-0.0000 ( 5482 PWs) bands (ev): -38.3976 -38.3976 -38.3955 -38.3955 -5.7960 -5.7960 -5.4891 -5.4891 2.1082 2.1082 2.2618 2.2618 2.3962 2.3962 4.4669 4.4669 4.6188 4.6188 4.6553 4.6553 11.3389 11.3389 11.7076 11.7076 13.7562 13.7562 15.5923 15.5923 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 = 0.0833 0.3368 0.0975 ( 5488 PWs) bands (ev): -38.3973 -38.3973 -38.3958 -38.3958 -5.7546 -5.7546 -5.5379 -5.5379 2.1317 2.1317 2.2736 2.2736 2.6145 2.6145 4.1281 4.1281 4.5412 4.5412 4.6401 4.6401 11.7491 11.7491 12.2652 12.2652 13.3536 13.3536 15.4184 15.4184 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 = 0.0833 0.3368-0.1949 ( 5486 PWs) bands (ev): -38.3966 -38.3966 -38.3966 -38.3966 -5.6499 -5.6499 -5.6499 -5.6499 2.2035 2.2035 2.2035 2.2035 3.2951 3.2951 3.2952 3.2952 4.5862 4.5862 4.5863 4.5863 12.4187 12.4187 12.4188 12.4188 14.0882 14.0882 14.0888 14.0888 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 = 0.0833 0.4330-0.0000 ( 5491 PWs) bands (ev): -38.3881 -38.3881 -38.3862 -38.3862 -4.8800 -4.8800 -4.5445 -4.5445 0.3991 0.3991 0.6885 0.6885 3.1213 3.1213 3.9369 3.9369 4.1327 4.1327 5.7315 5.7315 9.8657 9.8657 11.7585 11.7585 11.9610 11.9610 15.0627 15.0627 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 = 0.0833 0.4330 0.0975 ( 5479 PWs) bands (ev): -38.3878 -38.3878 -38.3864 -38.3864 -4.8346 -4.8346 -4.5978 -4.5978 0.4311 0.4311 0.6311 0.6311 3.4232 3.4232 3.9603 3.9603 4.1109 4.1109 5.2434 5.2434 10.0424 10.0424 11.4321 11.4321 12.6780 12.6780 15.0695 15.0695 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 = 0.0833 0.4330-0.1949 ( 5474 PWs) bands (ev): -38.3871 -38.3871 -38.3871 -38.3871 -4.7202 -4.7202 -4.7201 -4.7201 0.5194 0.5194 0.5195 0.5195 3.9555 3.9555 3.9558 3.9558 4.3320 4.3320 4.3322 4.3322 10.6345 10.6345 10.6346 10.6346 14.3022 14.3022 14.3029 14.3029 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 = 0.0833 0.5292-0.0000 ( 5486 PWs) bands (ev): -38.3826 -38.3826 -38.3808 -38.3808 -3.9901 -3.9901 -3.6392 -3.6392 -0.8738 -0.8738 -0.6618 -0.6618 3.6642 3.6642 3.8630 3.8630 3.8664 3.8664 6.6834 6.6834 8.7870 8.7870 10.4239 10.4239 12.1331 12.1331 14.6069 14.6069 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 = 0.0833 0.5292 0.0975 ( 5476 PWs) bands (ev): -38.3823 -38.3823 -38.3810 -38.3810 -3.9415 -3.9415 -3.6934 -3.6934 -0.8533 -0.8533 -0.7065 -0.7065 3.6832 3.6832 3.8254 3.8254 4.2213 4.2213 6.1749 6.1749 8.8420 8.8420 10.0207 10.0207 13.0410 13.0410 14.7694 14.7694 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 = 0.0833 0.5292-0.1949 ( 5472 PWs) bands (ev): -38.3817 -38.3817 -38.3817 -38.3817 -3.8204 -3.8204 -3.8202 -3.8202 -0.7916 -0.7916 -0.7915 -0.7915 3.7496 3.7496 3.7497 3.7497 5.1163 5.1163 5.1164 5.1164 9.3108 9.3108 9.3108 9.3108 14.4680 14.4680 14.4687 14.4687 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 = 0.1667 0.2887-0.0000 ( 5471 PWs) bands (ev): -38.3991 -38.3991 -38.3970 -38.3970 -5.9147 -5.9147 -5.6125 -5.6125 2.1542 2.1542 2.7145 2.7145 3.0056 3.0056 4.0568 4.0568 4.2273 4.2273 4.4718 4.4718 11.3762 11.3762 12.0494 12.0494 14.1212 14.1212 16.7042 16.7042 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 = 0.1667 0.2887 0.0975 ( 5492 PWs) bands (ev): -38.3988 -38.3988 -38.3973 -38.3973 -5.8739 -5.8739 -5.6606 -5.6606 2.4012 2.4012 2.7594 2.7594 2.9588 2.9588 3.8251 3.8251 4.2256 4.2256 4.2921 4.2921 11.9311 11.9311 12.5194 12.5194 13.6646 13.6646 16.3063 16.3063 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 = 0.1667 0.2887-0.1949 ( 5482 PWs) bands (ev): -38.3980 -38.3980 -38.3980 -38.3980 -5.7709 -5.7709 -5.7708 -5.7708 2.8409 2.8409 2.8411 2.8411 3.0847 3.0847 3.0850 3.0850 4.2293 4.2293 4.2294 4.2294 12.7804 12.7804 12.7804 12.7804 14.2036 14.2036 14.2045 14.2045 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 = 0.1667 0.3849-0.0000 ( 5475 PWs) bands (ev): -38.3896 -38.3896 -38.3876 -38.3876 -5.0909 -5.0909 -4.7650 -4.7650 1.2749 1.2749 1.5952 1.5952 2.9641 2.9641 3.1728 3.1728 3.3371 3.3371 5.4822 5.4822 10.2532 10.2532 11.8482 11.8482 12.6321 12.6321 16.5173 16.5173 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 = 0.1667 0.3849 0.0975 ( 5481 PWs) bands (ev): -38.3893 -38.3893 -38.3879 -38.3879 -5.0469 -5.0469 -4.8169 -4.8169 1.3144 1.3144 1.5379 1.5379 3.0860 3.0860 3.1821 3.1821 3.4819 3.4819 5.0299 5.0299 10.4647 10.4647 12.0819 12.0819 12.7299 12.7299 16.2914 16.2914 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 = 0.1667 0.3849-0.1949 ( 5486 PWs) bands (ev): -38.3886 -38.3886 -38.3886 -38.3886 -4.9358 -4.9358 -4.9358 -4.9358 1.4183 1.4183 1.4184 1.4184 3.1603 3.1603 3.1605 3.1605 4.1505 4.1505 4.1507 4.1507 11.1601 11.1601 11.1601 11.1601 14.5700 14.5700 14.5710 14.5710 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 = 0.1667 0.4811-0.0000 ( 5496 PWs) bands (ev): -38.3826 -38.3826 -38.3808 -38.3808 -4.1516 -4.1516 -3.8155 -3.8155 -0.1332 -0.1332 0.1444 0.1444 2.6859 2.6859 2.8550 2.8550 3.8641 3.8641 6.5318 6.5318 8.8322 8.8322 11.0605 11.0605 12.3655 12.3655 15.6510 15.6510 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 = 0.1667 0.4811 0.0975 ( 5478 PWs) bands (ev): -38.3823 -38.3823 -38.3810 -38.3810 -4.1057 -4.1057 -3.8683 -3.8683 -0.1017 -0.1017 0.0924 0.0924 2.6971 2.6971 2.8130 2.8130 4.2074 4.2074 6.0601 6.0601 8.9752 8.9752 10.5320 10.5320 13.2785 13.2785 15.9653 15.9654 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 = 0.1667 0.4811-0.1949 ( 5486 PWs) bands (ev): -38.3817 -38.3817 -38.3817 -38.3817 -3.9904 -3.9904 -3.9902 -3.9902 -0.0145 -0.0145 -0.0143 -0.0143 2.7422 2.7422 2.7423 2.7423 5.0668 5.0668 5.0669 5.0669 9.6155 9.6155 9.6155 9.6155 15.0717 15.0717 15.0729 15.0729 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 = 0.1667 0.5774-0.0000 ( 5492 PWs) bands (ev): -38.3801 -38.3801 -38.3783 -38.3783 -3.5736 -3.5736 -3.2670 -3.2670 -0.8019 -0.8019 -0.6734 -0.6734 2.5301 2.5301 2.7009 2.7009 4.3745 4.3745 6.8939 6.8939 8.5268 8.5268 10.1152 10.1152 12.6503 12.6503 15.2082 15.2082 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 = 0.1667 0.5774 0.0975 ( 5486 PWs) bands (ev): -38.3798 -38.3798 -38.3785 -38.3785 -3.5295 -3.5295 -3.3123 -3.3123 -0.7946 -0.7946 -0.7069 -0.7069 2.5451 2.5451 2.6659 2.6659 4.7246 4.7246 6.5868 6.5868 8.3946 8.3946 9.6670 9.6670 13.6084 13.6084 15.6541 15.6541 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 = 0.1667 0.5774-0.1949 ( 5480 PWs) bands (ev): -38.3792 -38.3792 -38.3792 -38.3792 -3.4217 -3.4217 -3.4214 -3.4214 -0.7636 -0.7636 -0.7633 -0.7633 2.5960 2.5960 2.5960 2.5960 5.6203 5.6203 5.6204 5.6204 8.8508 8.8508 8.8509 8.8509 15.3499 15.3499 15.3513 15.3513 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 0.4330-0.0000 ( 5496 PWs) bands (ev): -38.3826 -38.3826 -38.3808 -38.3808 -4.2212 -4.2212 -3.8910 -3.8910 0.4653 0.4653 0.8229 0.8229 1.9900 1.9900 2.0701 2.0701 3.8629 3.8629 6.4628 6.4628 8.8679 8.8679 11.4062 11.4062 12.4731 12.4731 15.9543 15.9543 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 0.4330 0.0975 ( 5483 PWs) bands (ev): -38.3823 -38.3823 -38.3810 -38.3810 -4.1762 -4.1762 -3.9431 -3.9431 0.5107 0.5107 0.7636 0.7636 1.9860 1.9860 2.0343 2.0343 4.2002 4.2002 6.0068 6.0068 9.0488 9.0488 10.8122 10.8122 13.3425 13.3425 16.3565 16.3565 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 0.4330-0.1949 ( 5510 PWs) bands (ev): -38.3817 -38.3817 -38.3817 -38.3817 -4.0633 -4.0633 -4.0631 -4.0631 0.6300 0.6300 0.6303 0.6303 1.9927 1.9927 1.9928 1.9928 5.0419 5.0419 5.0420 5.0420 9.7762 9.7762 9.7762 9.7762 15.1511 15.1511 15.1521 15.1521 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 0.5292-0.0000 ( 5490 PWs) bands (ev): -38.3786 -38.3786 -38.3768 -38.3768 -3.3964 -3.3964 -3.1381 -3.1381 -0.2645 -0.2645 -0.0507 -0.0507 1.3818 1.3818 1.4620 1.4620 4.7898 4.7898 6.7367 6.7367 8.4848 8.4848 10.1936 10.1936 13.1134 13.1134 15.0098 15.0098 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 0.5292 0.0975 ( 5491 PWs) bands (ev): -38.3783 -38.3783 -38.3771 -38.3771 -3.3586 -3.3586 -3.1756 -3.1756 -0.2454 -0.2454 -0.0950 -0.0950 1.3827 1.3827 1.4377 1.4377 5.1247 5.1247 6.6910 6.6910 8.1849 8.1849 9.5970 9.5970 14.0408 14.0408 15.7323 15.7323 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 0.5292-0.1949 ( 5480 PWs) bands (ev): -38.3777 -38.3777 -38.3777 -38.3777 -3.2672 -3.2672 -3.2668 -3.2668 -0.1828 -0.1828 -0.1822 -0.1822 1.3988 1.3988 1.3990 1.3990 5.9640 5.9640 5.9641 5.9641 8.5931 8.5931 8.5932 8.5932 15.7678 15.7678 15.7691 15.7691 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 = 0.3333 0.5774-0.0000 ( 5502 PWs) bands (ev): -38.3771 -38.3771 -38.3754 -38.3754 -2.9397 -2.9397 -2.9391 -2.9391 0.1124 0.1124 0.1145 0.1145 0.4788 0.4788 0.5947 0.5947 5.8342 5.8342 5.8343 5.8343 9.2761 9.2761 9.2761 9.2761 14.0139 14.0139 14.0152 14.0152 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 = 0.3333 0.5774 0.0975 ( 5487 PWs) bands (ev): -38.3769 -38.3769 -38.3756 -38.3756 -2.9348 -2.9348 -2.9342 -2.9342 0.0844 0.0844 0.0865 0.0865 0.4956 0.4956 0.5776 0.5776 6.1251 6.1251 6.1251 6.1251 8.6538 8.6538 8.6538 8.6538 14.9179 14.9180 14.9193 14.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1949 ( 5520 PWs) bands (ev): -38.3763 -38.3763 -38.3763 -38.3763 -2.9299 -2.9299 -2.9293 -2.9293 0.0568 0.0568 0.0589 0.0589 0.5357 0.5357 0.5372 0.5372 6.5735 6.5735 6.5736 6.5736 7.9451 7.9451 7.9451 7.9451 16.2249 16.2250 16.2269 16.2269 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 7.6776 ev ! total energy = -67.37122478 Ry Harris-Foulkes estimate = -67.37122478 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.97896145 Ry hartree contribution = 11.48801492 Ry xc contribution = -22.66203418 Ry ewald contribution = -48.21824407 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiBC.save init_run : 1.72s CPU 2.12s WALL ( 1 calls) electrons : 21.47s CPU 23.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.71s CPU 20.47s WALL ( 7 calls) sum_band : 2.64s CPU 2.72s 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 0.06s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 855 calls) cegterg : 17.90s CPU 18.30s WALL ( 399 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.16s WALL ( 399 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 13.78s CPU 14.07s WALL ( 1564 calls) s_psi : 0.32s CPU 0.34s WALL ( 1564 calls) g_psi : 0.04s CPU 0.04s WALL ( 1108 calls) cdiaghg : 3.71s CPU 3.81s WALL ( 1507 calls) cegterg:over : 0.44s CPU 0.46s WALL ( 1108 calls) cegterg:upda : 0.41s CPU 0.42s WALL ( 1108 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 399 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 1507 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 1507 calls) cdiaghg:para : 0.28s CPU 0.28s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 12.76s CPU 13.01s WALL ( 1564 calls) h_psi:vnl : 0.99s CPU 1.03s WALL ( 1564 calls) add_vuspsi : 0.39s CPU 0.40s WALL ( 1564 calls) General routines calbec : 0.76s CPU 0.79s WALL ( 1963 calls) fft : 0.03s CPU 0.03s WALL ( 148 calls) fftw : 14.14s CPU 14.41s WALL ( 153600 calls) Parallel routines fft_scatter : 5.06s CPU 5.08s WALL ( 153748 calls) PWSCF : 25.76s CPU 30.43s WALL This run was terminated on: 16:31:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=