Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:54 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 28 28 8 878 878 134 Max 29 29 9 882 882 140 Sum 1015 1015 295 31649 31649 4903 bravais-lattice index = 14 lattice parameter (alat) = 5.9574 a.u. unit-cell volume = 223.9039 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 5.957361 celldm(2)= 1.000000 celldm(3)= 1.222839 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 1.222839 ) 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 0.817769 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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 ) ( 0.6114195 ) 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1168242), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2336483), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3504725), wk = 0.0028571 k( 5) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0085714 k( 6) = ( 0.0000000 0.1154701 0.1168242), wk = 0.0171429 k( 7) = ( 0.0000000 0.1154701 0.2336483), wk = 0.0171429 k( 8) = ( 0.0000000 0.1154701 0.3504725), wk = 0.0171429 k( 9) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0085714 k( 10) = ( 0.0000000 0.2309401 0.1168242), wk = 0.0171429 k( 11) = ( 0.0000000 0.2309401 0.2336483), wk = 0.0171429 k( 12) = ( 0.0000000 0.2309401 0.3504725), wk = 0.0171429 k( 13) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0085714 k( 14) = ( 0.0000000 0.3464102 0.1168242), wk = 0.0171429 k( 15) = ( 0.0000000 0.3464102 0.2336483), wk = 0.0171429 k( 16) = ( 0.0000000 0.3464102 0.3504725), wk = 0.0171429 k( 17) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0085714 k( 18) = ( 0.0000000 0.4618802 0.1168242), wk = 0.0171429 k( 19) = ( 0.0000000 0.4618802 0.2336483), wk = 0.0171429 k( 20) = ( 0.0000000 0.4618802 0.3504725), wk = 0.0171429 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0042857 k( 22) = ( 0.0000000 -0.5773503 0.1168242), wk = 0.0085714 k( 23) = ( 0.0000000 -0.5773503 0.2336483), wk = 0.0085714 k( 24) = ( 0.0000000 -0.5773503 0.3504725), wk = 0.0085714 k( 25) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0085714 k( 26) = ( 0.1000000 0.1732051 0.1168242), wk = 0.0171429 k( 27) = ( 0.1000000 0.1732051 0.2336483), wk = 0.0171429 k( 28) = ( 0.1000000 0.1732051 0.3504725), wk = 0.0171429 k( 29) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0171429 k( 30) = ( 0.1000000 0.2886751 0.1168242), wk = 0.0342857 k( 31) = ( 0.1000000 0.2886751 0.2336483), wk = 0.0342857 k( 32) = ( 0.1000000 0.2886751 0.3504725), wk = 0.0342857 k( 33) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0171429 k( 34) = ( 0.1000000 0.4041452 0.1168242), wk = 0.0342857 k( 35) = ( 0.1000000 0.4041452 0.2336483), wk = 0.0342857 k( 36) = ( 0.1000000 0.4041452 0.3504725), wk = 0.0342857 k( 37) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0171429 k( 38) = ( 0.1000000 0.5196152 0.1168242), wk = 0.0342857 k( 39) = ( 0.1000000 0.5196152 0.2336483), wk = 0.0342857 k( 40) = ( 0.1000000 0.5196152 0.3504725), wk = 0.0342857 k( 41) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0085714 k( 42) = ( 0.2000000 0.3464102 0.1168242), wk = 0.0171429 k( 43) = ( 0.2000000 0.3464102 0.2336483), wk = 0.0171429 k( 44) = ( 0.2000000 0.3464102 0.3504725), wk = 0.0171429 k( 45) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0171429 k( 46) = ( 0.2000000 0.4618802 0.1168242), wk = 0.0342857 k( 47) = ( 0.2000000 0.4618802 0.2336483), wk = 0.0342857 k( 48) = ( 0.2000000 0.4618802 0.3504725), wk = 0.0342857 k( 49) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0085714 k( 50) = ( 0.2000000 0.5773503 0.1168242), wk = 0.0171429 k( 51) = ( 0.2000000 0.5773503 0.2336483), wk = 0.0171429 k( 52) = ( 0.2000000 0.5773503 0.3504725), wk = 0.0171429 k( 53) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0085714 k( 54) = ( 0.3000000 0.5196152 0.1168242), wk = 0.0171429 k( 55) = ( 0.3000000 0.5196152 0.2336483), wk = 0.0171429 k( 56) = ( 0.3000000 0.5196152 0.3504725), wk = 0.0171429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0085714 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0171429 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0171429 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0171429 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0085714 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0171429 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0171429 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0171429 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0085714 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0171429 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0171429 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0171429 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0085714 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0171429 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0171429 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0171429 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0042857 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0085714 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0085714 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0085714 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0085714 k( 26) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0171429 k( 27) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0171429 k( 28) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0171429 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0171429 k( 30) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0342857 k( 31) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0342857 k( 32) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0342857 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0171429 k( 34) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0342857 k( 35) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0342857 k( 36) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0342857 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0171429 k( 38) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0342857 k( 39) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0342857 k( 40) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0342857 k( 41) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0085714 k( 42) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0171429 k( 43) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0171429 k( 44) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0171429 k( 45) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0171429 k( 46) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0342857 k( 47) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0342857 k( 48) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0342857 k( 49) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0085714 k( 50) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0171429 k( 51) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0171429 k( 52) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0171429 k( 53) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0085714 k( 54) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0171429 k( 55) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0171429 k( 56) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0171429 Dense grid: 31649 G-vectors FFT dimensions: ( 40, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 232, 44) NL pseudopotentials 0.20 Mb ( 116, 112) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 882) G-vector shells 0.00 Mb ( 442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 232, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 112, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.98156, renormalised to 36.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 17.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 9.2 secs total energy = -171.61694735 Ry Harris-Foulkes estimate = -175.18547583 Ry estimated scf accuracy < 4.79630754 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 14.8 secs total energy = -173.17458359 Ry Harris-Foulkes estimate = -174.50147663 Ry estimated scf accuracy < 2.46930977 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 1.3 total cpu time spent up to now is 17.9 secs total energy = -173.17274347 Ry Harris-Foulkes estimate = -173.38732414 Ry estimated scf accuracy < 0.28813629 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 4.2 total cpu time spent up to now is 24.2 secs total energy = -173.57518656 Ry Harris-Foulkes estimate = -173.86428356 Ry estimated scf accuracy < 0.74812654 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 2.7 total cpu time spent up to now is 28.1 secs total energy = -173.60069555 Ry Harris-Foulkes estimate = -173.62409248 Ry estimated scf accuracy < 0.15280482 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -173.60272850 Ry Harris-Foulkes estimate = -173.62663248 Ry estimated scf accuracy < 0.04298782 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.7 total cpu time spent up to now is 36.7 secs total energy = -173.61220563 Ry Harris-Foulkes estimate = -173.61174733 Ry estimated scf accuracy < 0.00016912 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 4.4 total cpu time spent up to now is 43.8 secs total energy = -173.61423944 Ry Harris-Foulkes estimate = -173.61426673 Ry estimated scf accuracy < 0.00032414 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 46.9 secs total energy = -173.61408650 Ry Harris-Foulkes estimate = -173.61424115 Ry estimated scf accuracy < 0.00024492 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 3.6 total cpu time spent up to now is 51.7 secs total energy = -173.61417022 Ry Harris-Foulkes estimate = -173.61417107 Ry estimated scf accuracy < 0.00002498 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 2.8 total cpu time spent up to now is 55.5 secs total energy = -173.61416812 Ry Harris-Foulkes estimate = -173.61417259 Ry estimated scf accuracy < 0.00002482 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 58.5 secs total energy = -173.61416504 Ry Harris-Foulkes estimate = -173.61416841 Ry estimated scf accuracy < 0.00001492 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 1.3 total cpu time spent up to now is 61.7 secs total energy = -173.61416560 Ry Harris-Foulkes estimate = -173.61416549 Ry estimated scf accuracy < 0.00000691 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 1.3 total cpu time spent up to now is 64.8 secs total energy = -173.61416347 Ry Harris-Foulkes estimate = -173.61416574 Ry estimated scf accuracy < 0.00000687 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 68.2 secs total energy = -173.61416327 Ry Harris-Foulkes estimate = -173.61416394 Ry estimated scf accuracy < 0.00000186 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 3.3 total cpu time spent up to now is 72.8 secs total energy = -173.61416404 Ry Harris-Foulkes estimate = -173.61416405 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 78.8 secs total energy = -173.61416405 Ry Harris-Foulkes estimate = -173.61416407 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 3.3 total cpu time spent up to now is 84.0 secs total energy = -173.61416406 Ry Harris-Foulkes estimate = -173.61416407 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 87.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -37.7156 -37.7156 -36.2926 -36.2926 -34.5864 -34.5864 -33.6743 -33.6743 -33.2134 -33.2134 -32.6328 -32.6328 -10.3203 -10.3203 -10.2892 -10.2892 -9.4351 -9.4351 -9.4017 -9.4017 0.5268 0.5268 1.6402 1.6402 1.7780 1.7780 1.8232 1.8232 14.3147 14.3147 14.3336 14.3336 15.1184 15.1184 19.2089 19.2089 19.2359 19.2359 20.5017 20.5017 20.5026 20.5026 21.3087 21.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1168 ( 3977 PWs) bands (ev): -37.6574 -37.6574 -36.3677 -36.3677 -34.6441 -34.6441 -33.8073 -33.8073 -33.0672 -33.0672 -32.5513 -32.5513 -10.2775 -10.2775 -10.2463 -10.2463 -9.4799 -9.4799 -9.4466 -9.4466 0.2283 0.2283 0.9487 0.9487 2.1029 2.1029 2.4146 2.4146 14.2896 14.2896 14.3077 14.3077 15.4337 15.4337 18.0209 18.0209 18.0409 18.0409 21.0212 21.0212 21.0233 21.0233 22.8335 22.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2336 ( 3966 PWs) bands (ev): -37.4880 -37.4880 -36.5883 -36.5883 -34.6843 -34.6843 -34.0876 -34.0876 -32.7744 -32.7744 -32.4277 -32.4277 -10.1570 -10.1570 -10.1254 -10.1254 -9.6048 -9.6048 -9.5719 -9.5719 -0.1904 -0.1904 0.2439 0.2439 2.6078 2.6078 2.8693 2.8693 14.3417 14.3417 14.3585 14.3585 16.3054 16.3054 16.5311 16.5311 16.5483 16.5483 20.7617 20.7617 22.4214 22.4214 22.4263 22.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3505 ( 3960 PWs) bands (ev): -37.2242 -37.2242 -36.9025 -36.9025 -34.5902 -34.5902 -34.3741 -34.3741 -32.5222 -32.5222 -32.4010 -32.4010 -9.9812 -9.9812 -9.9492 -9.9492 -9.7841 -9.7841 -9.7516 -9.7516 -0.3784 -0.3784 -0.2314 -0.2314 2.9574 2.9574 3.0535 3.0535 14.6729 14.6729 14.6889 14.6889 15.3946 15.3946 15.4107 15.4107 17.5673 17.5673 19.0728 19.0728 24.3775 24.3775 24.3860 24.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 3979 PWs) bands (ev): -37.6822 -37.6822 -36.3182 -36.3182 -34.5665 -34.5665 -33.6940 -33.6940 -33.2083 -33.2083 -32.6497 -32.6497 -10.3428 -10.3428 -10.3015 -10.3015 -9.4504 -9.4504 -9.3999 -9.3999 0.5496 0.5496 1.6596 1.6596 1.7859 1.7859 1.7861 1.7861 14.1583 14.1583 14.3099 14.3099 15.0634 15.0634 18.8956 18.8956 19.4370 19.4370 20.4266 20.4266 20.4462 20.4462 21.5841 21.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1168 ( 3968 PWs) bands (ev): -37.6250 -37.6250 -36.3862 -36.3862 -34.6321 -34.6321 -33.8285 -33.8285 -33.0615 -33.0615 -32.5657 -32.5657 -10.2986 -10.2986 -10.2592 -10.2592 -9.4942 -9.4942 -9.4469 -9.4469 0.2458 0.2458 0.9416 0.9416 2.1138 2.1138 2.4063 2.4063 14.1614 14.1614 14.2347 14.2347 15.4485 15.4485 17.7855 17.7855 18.1215 18.1215 21.1916 21.1916 21.2727 21.2727 22.6608 22.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2326 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2336 ( 3961 PWs) bands (ev): -37.4587 -37.4587 -36.5905 -36.5905 -34.6879 -34.6879 -34.1103 -34.1103 -32.7698 -32.7698 -32.4371 -32.4371 -10.1743 -10.1743 -10.1396 -10.1396 -9.6171 -9.6171 -9.5776 -9.5776 -0.1797 -0.1797 0.2379 0.2379 2.6181 2.6181 2.8667 2.8667 14.2538 14.2538 14.2760 14.2760 16.1576 16.1576 16.5962 16.5962 16.6169 16.6169 21.0083 21.0083 22.6114 22.6114 22.6833 22.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3505 ( 3972 PWs) bands (ev): -37.2010 -37.2010 -36.8895 -36.8895 -34.6060 -34.6060 -34.3956 -34.3956 -32.5212 -32.5212 -32.4050 -32.4050 -9.9943 -9.9943 -9.9639 -9.9639 -9.7951 -9.7951 -9.7631 -9.7631 -0.3742 -0.3742 -0.2330 -0.2330 2.9639 2.9639 3.0554 3.0554 14.5717 14.5717 14.6614 14.6614 15.2524 15.2524 15.4275 15.4275 17.7512 17.7512 19.2909 19.2909 24.4331 24.4331 24.5946 24.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 3971 PWs) bands (ev): -37.5867 -37.5867 -36.3939 -36.3939 -34.5096 -34.5096 -33.7506 -33.7506 -33.1907 -33.1907 -32.6978 -32.6978 -10.4168 -10.4168 -10.3183 -10.3183 -9.5108 -9.5108 -9.3749 -9.3749 0.6170 0.6170 1.6816 1.6816 1.7126 1.7126 1.8089 1.8089 13.7803 13.7803 14.1895 14.1895 14.9310 14.9310 18.4285 18.4285 19.9401 19.9401 20.3264 20.3264 20.4548 20.4548 22.1815 22.1815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1168 ( 3957 PWs) bands (ev): -37.5325 -37.5325 -36.4435 -36.4435 -34.5952 -34.5952 -33.8889 -33.8889 -33.0428 -33.0428 -32.6065 -32.6065 -10.3678 -10.3678 -10.2785 -10.2785 -9.5514 -9.5514 -9.4286 -9.4286 0.2969 0.2969 0.9169 0.9169 2.1448 2.1448 2.3887 2.3887 13.8426 13.8426 14.0598 14.0598 15.3074 15.3074 17.6076 17.6076 18.3393 18.3393 21.2858 21.2858 21.8901 21.8901 22.7902 22.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2336 ( 3957 PWs) bands (ev): -37.3759 -37.3759 -36.6026 -36.6026 -34.6929 -34.6929 -34.1742 -34.1742 -32.7553 -32.7553 -32.4637 -32.4637 -10.2298 -10.2298 -10.1665 -10.1665 -9.6650 -9.6650 -9.5775 -9.5775 -0.1487 -0.1487 0.2193 0.2193 2.6492 2.6492 2.8630 2.8630 14.0434 14.0434 14.0852 14.0852 15.5021 15.5021 16.7406 16.7406 17.2339 17.2339 21.4859 21.4859 23.0661 23.0661 23.4013 23.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3505 ( 3963 PWs) bands (ev): -37.1367 -37.1367 -36.8562 -36.8562 -34.6470 -34.6470 -34.4549 -34.4549 -32.5178 -32.5178 -32.4160 -32.4160 -10.0303 -10.0303 -10.0009 -10.0009 -9.8301 -9.8301 -9.7876 -9.7876 -0.3621 -0.3621 -0.2381 -0.2381 2.9857 2.9857 3.0647 3.0647 14.3124 14.3124 14.6081 14.6081 14.8641 14.8641 15.4865 15.4865 18.3045 18.3045 19.8454 19.8454 24.4717 24.4717 25.2053 25.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 3945 PWs) bands (ev): -37.4445 -37.4445 -36.5127 -36.5127 -34.4246 -34.4246 -33.8352 -33.8352 -33.1572 -33.1572 -32.7678 -32.7678 -10.5049 -10.5049 -10.3446 -10.3446 -9.5795 -9.5795 -9.3471 -9.3471 0.7236 0.7236 1.5313 1.5313 1.7792 1.7792 1.8433 1.8433 13.3866 13.3866 13.8996 13.8996 14.7841 14.7841 18.3259 18.3259 20.2643 20.2643 20.4801 20.4801 20.5613 20.5613 22.8410 22.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1168 ( 3950 PWs) bands (ev): -37.3955 -37.3955 -36.5393 -36.5393 -34.5335 -34.5335 -33.9783 -33.9783 -33.0095 -33.0095 -32.6661 -32.6661 -10.4512 -10.4512 -10.3069 -10.3069 -9.6175 -9.6175 -9.4081 -9.4081 0.3755 0.3755 0.8676 0.8676 2.1885 2.1885 2.3758 2.3758 13.5021 13.5021 13.8159 13.8159 14.9270 14.9270 17.9589 17.9589 18.5855 18.5855 21.1136 21.1136 22.5303 22.5303 23.0407 23.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2336 ( 3958 PWs) bands (ev): -37.2553 -37.2553 -36.6366 -36.6366 -34.6859 -34.6859 -34.2664 -34.2664 -32.7309 -32.7309 -32.5023 -32.5023 -10.2989 -10.2989 -10.2011 -10.2011 -9.7240 -9.7240 -9.5766 -9.5766 -0.1018 -0.1018 0.1876 0.1876 2.6968 2.6968 2.8647 2.8647 13.8078 13.8078 13.8720 13.8720 14.8404 14.8404 16.9062 16.9062 18.1107 18.1107 21.9033 21.9033 23.0875 23.0875 24.3569 24.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3999 0.3999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3505 ( 3957 PWs) bands (ev): -37.0475 -37.0475 -36.8194 -36.8194 -34.6954 -34.6954 -34.5363 -34.5363 -32.5111 -32.5111 -32.4314 -32.4314 -10.0762 -10.0762 -10.0464 -10.0464 -9.8780 -9.8780 -9.8136 -9.8136 -0.3440 -0.3440 -0.2468 -0.2468 3.0225 3.0225 3.0847 3.0847 14.0173 14.0173 14.4126 14.4126 14.5426 14.5426 15.5510 15.5510 19.1370 19.1370 20.5765 20.5765 24.1709 24.1709 24.8578 24.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 3940 PWs) bands (ev): -37.2895 -37.2895 -36.6497 -36.6497 -34.3313 -34.3313 -33.9282 -33.9282 -33.1118 -33.1118 -32.8418 -32.8418 -10.5720 -10.5720 -10.3745 -10.3745 -9.6264 -9.6264 -9.3288 -9.3288 0.8517 0.8517 1.3692 1.3692 1.8247 1.8247 1.8858 1.8858 13.1087 13.1087 13.5923 13.5923 14.6741 14.6741 18.4842 18.4842 20.2333 20.2333 20.6796 20.6796 20.8693 20.8693 23.3800 23.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1168 ( 3948 PWs) bands (ev): -37.2470 -37.2470 -36.6563 -36.6563 -34.4583 -34.4583 -34.0749 -34.0749 -32.9667 -32.9667 -32.7293 -32.7293 -10.5148 -10.5148 -10.3377 -10.3377 -9.6635 -9.6635 -9.3951 -9.3951 0.4651 0.4651 0.7986 0.7986 2.2274 2.2274 2.3738 2.3738 13.2578 13.2578 13.5797 13.5797 14.6128 14.6128 18.5463 18.5463 18.7727 18.7727 20.7978 20.7978 22.9399 22.9399 23.2756 23.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2336 ( 3946 PWs) bands (ev): -37.1280 -37.1280 -36.6947 -36.6947 -34.6586 -34.6586 -34.3620 -34.3620 -32.7008 -32.7008 -32.5433 -32.5433 -10.3526 -10.3526 -10.2345 -10.2345 -9.7673 -9.7673 -9.5779 -9.5779 -0.0497 -0.0497 0.1475 0.1475 2.7442 2.7442 2.8697 2.8697 13.6215 13.6215 13.7128 13.7128 14.3850 14.3850 17.0323 17.0323 19.0607 19.0607 21.9153 21.9153 22.6947 22.6947 25.0833 25.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.3505 ( 3954 PWs) bands (ev): -36.9614 -36.9614 -36.7989 -36.7989 -34.7285 -34.7285 -34.6133 -34.6133 -32.5020 -32.5020 -32.4472 -32.4472 -10.1132 -10.1132 -10.0848 -10.0848 -9.9170 -9.9170 -9.8343 -9.8343 -0.3246 -0.3246 -0.2583 -0.2583 3.0610 3.0610 3.1072 3.1072 13.7907 13.7907 14.0683 14.0683 14.4890 14.4890 15.5969 15.5969 20.0627 20.0627 21.3037 21.3037 23.3858 23.3858 24.3743 24.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3942 PWs) bands (ev): -37.2068 -37.2068 -36.7257 -36.7257 -34.2812 -34.2812 -33.9782 -33.9782 -33.0842 -33.0842 -32.8801 -32.8801 -10.5967 -10.5967 -10.3881 -10.3881 -9.6422 -9.6422 -9.3227 -9.3227 0.9295 0.9295 1.2786 1.2786 1.8384 1.8384 1.9072 1.9072 13.0100 13.0100 13.4656 13.4656 14.6334 14.6334 18.5860 18.5860 20.2239 20.2239 20.7295 20.7295 21.0088 21.0088 23.6044 23.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1168 ( 3954 PWs) bands (ev): -37.1684 -37.1684 -36.7233 -36.7233 -34.4152 -34.4152 -34.1260 -34.1260 -32.9414 -32.9414 -32.7621 -32.7621 -10.5383 -10.5383 -10.3514 -10.3514 -9.6791 -9.6791 -9.3909 -9.3909 0.5155 0.5155 0.7552 0.7552 2.2426 2.2426 2.3756 2.3756 13.1703 13.1703 13.4790 13.4790 14.5047 14.5047 18.8421 18.8421 18.8730 18.8730 20.5902 20.5902 23.0769 23.0769 23.3715 23.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2336 ( 3940 PWs) bands (ev): -37.0626 -37.0626 -36.7341 -36.7341 -34.6361 -34.6361 -34.4103 -34.4103 -32.6835 -32.6835 -32.5647 -32.5647 -10.3725 -10.3725 -10.2486 -10.2486 -9.7827 -9.7827 -9.5789 -9.5789 -0.0212 -0.0212 0.1236 0.1236 2.7650 2.7650 2.8718 2.8718 13.5493 13.5493 13.6546 13.6546 14.2255 14.2255 17.0788 17.0788 19.6093 19.6093 21.5514 21.5514 22.6935 22.6935 25.3085 25.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3505 ( 3944 PWs) bands (ev): -36.9212 -36.9212 -36.7971 -36.7971 -34.7369 -34.7369 -34.6483 -34.6483 -32.4965 -32.4965 -32.4551 -32.4551 -10.1272 -10.1272 -10.1001 -10.1001 -9.9317 -9.9317 -9.8422 -9.8422 -0.3145 -0.3145 -0.2654 -0.2654 3.0780 3.0780 3.1169 3.1169 13.7067 13.7067 13.9400 13.9400 14.4685 14.4685 15.6130 15.6130 20.5933 20.5933 21.6617 21.6617 22.8654 22.8654 24.1235 24.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 3951 PWs) bands (ev): -37.6176 -37.6176 -36.3690 -36.3690 -34.5280 -34.5280 -33.7322 -33.7322 -33.1968 -33.1968 -32.6823 -32.6823 -10.4076 -10.4076 -10.2984 -10.2984 -9.4910 -9.4910 -9.3847 -9.3847 0.5948 0.5948 1.6962 1.6962 1.7153 1.7153 1.8014 1.8014 13.7868 13.7868 14.3617 14.3617 14.9698 14.9698 18.4831 18.4831 19.8162 19.8162 20.3851 20.3851 20.4118 20.4118 22.0039 22.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1168 ( 3965 PWs) bands (ev): -37.5625 -37.5625 -36.4243 -36.4243 -34.6075 -34.6075 -33.8694 -33.8694 -33.0492 -33.0492 -32.5934 -32.5934 -10.3595 -10.3595 -10.2587 -10.2587 -9.5317 -9.5317 -9.4371 -9.4371 0.2801 0.2801 0.9257 0.9257 2.1350 2.1350 2.3936 2.3936 13.8308 13.8308 14.2082 14.2082 15.4326 15.4326 17.4733 17.4733 18.3699 18.3699 21.3956 21.3956 21.5723 21.5723 22.7261 22.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732 0.2336 ( 3958 PWs) bands (ev): -37.4026 -37.4026 -36.5977 -36.5977 -34.6922 -34.6922 -34.1536 -34.1536 -32.7602 -32.7602 -32.4551 -32.4551 -10.2236 -10.2236 -10.1469 -10.1469 -9.6458 -9.6458 -9.5821 -9.5821 -0.1588 -0.1588 0.2256 0.2256 2.6391 2.6391 2.8638 2.8638 14.0234 14.0234 14.1871 14.1871 16.0562 16.0562 16.1739 16.1739 17.2405 17.2405 21.3514 21.3514 22.8821 22.8821 23.2292 23.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3505 ( 3962 PWs) bands (ev): -37.1572 -37.1572 -36.8663 -36.8663 -34.6344 -34.6344 -34.4361 -34.4361 -32.5190 -32.5190 -32.4125 -32.4125 -10.0263 -10.0263 -9.9837 -9.9837 -9.8138 -9.8138 -9.7840 -9.7840 -0.3660 -0.3660 -0.2364 -0.2364 2.9785 2.9785 3.0614 3.0614 14.4429 14.4429 14.4550 14.4550 15.2163 15.2163 15.3574 15.3574 18.1248 18.1248 19.6657 19.6657 24.4844 24.4844 24.9960 24.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1918 0.1918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 3954 PWs) bands (ev): -37.4978 -37.4978 -36.4674 -36.4674 -34.4565 -34.4565 -33.8035 -33.8035 -33.1707 -33.1707 -32.7418 -32.7418 -10.5204 -10.5204 -10.2825 -10.2825 -9.5567 -9.5567 -9.3628 -9.3628 0.6821 0.6821 1.5885 1.5885 1.7588 1.7588 1.8287 1.8287 13.2178 13.2178 14.4106 14.4106 14.8296 14.8296 18.1574 18.1574 20.3510 20.3510 20.3616 20.3616 20.4830 20.4830 22.5874 22.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1168 ( 3952 PWs) bands (ev): -37.4467 -37.4467 -36.5020 -36.5020 -34.5575 -34.5575 -33.9449 -33.9449 -33.0227 -33.0227 -32.6440 -32.6440 -10.4669 -10.4669 -10.2466 -10.2466 -9.5927 -9.5927 -9.4231 -9.4231 0.3454 0.3454 0.8880 0.8880 2.1744 2.1744 2.3794 2.3794 13.3031 13.3031 14.1905 14.1905 15.2526 15.2526 17.3969 17.3969 18.7667 18.7667 21.3551 21.3551 22.0712 22.0712 22.8937 22.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.2336 ( 3953 PWs) bands (ev): -37.3000 -37.3000 -36.6216 -36.6216 -34.6906 -34.6906 -34.2323 -34.2323 -32.7404 -32.7404 -32.4879 -32.4879 -10.3154 -10.3154 -10.1458 -10.1458 -9.6942 -9.6942 -9.5892 -9.5892 -0.1195 -0.1195 0.2001 0.2001 2.6806 2.6806 2.8645 2.8645 13.5743 13.5743 14.1263 14.1263 15.4533 15.4533 16.4165 16.4165 17.9911 17.9911 21.7699 21.7699 23.1782 23.1782 23.8451 23.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3505 ( 3959 PWs) bands (ev): -37.0799 -37.0799 -36.8313 -36.8313 -34.6791 -34.6791 -34.5069 -34.5069 -32.5138 -32.5138 -32.4258 -32.4258 -10.0944 -10.0944 -10.0017 -10.0017 -9.8489 -9.8489 -9.8119 -9.8119 -0.3508 -0.3508 -0.2433 -0.2433 3.0101 3.0101 3.0783 3.0783 14.0055 14.0055 14.2560 14.2560 15.0861 15.0861 15.4697 15.4697 18.8164 18.8164 20.2730 20.2730 24.3863 24.3863 25.0694 25.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.0000 ( 3950 PWs) bands (ev): -37.3440 -37.3440 -36.6007 -36.6007 -34.3642 -34.3642 -33.8955 -33.8955 -33.1287 -33.1287 -32.8161 -32.8161 -10.6296 -10.6296 -10.2689 -10.2689 -9.6188 -9.6188 -9.3454 -9.3454 0.8023 0.8023 1.4313 1.4313 1.8190 1.8190 1.8659 1.8659 12.7108 12.7108 14.3550 14.3550 14.6983 14.6983 18.1531 18.1531 20.3291 20.3291 20.6333 20.6333 20.8327 20.8327 23.0871 23.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0288 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1168 ( 3940 PWs) bands (ev): -37.2990 -37.2990 -36.6137 -36.6137 -34.4856 -34.4856 -34.0411 -34.0411 -32.9824 -32.9824 -32.7073 -32.7073 -10.5716 -10.5716 -10.2359 -10.2359 -9.6517 -9.6517 -9.4125 -9.4125 0.4320 0.4320 0.8259 0.8259 2.2203 2.2203 2.3734 2.3734 12.8231 12.8231 14.1944 14.1944 14.8784 14.8784 17.7268 17.7268 19.1795 19.1795 21.0895 21.0895 22.5340 22.5340 23.0867 23.0867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.2336 ( 3956 PWs) bands (ev): -37.1722 -37.1722 -36.6718 -36.6718 -34.6705 -34.6705 -34.3290 -34.3290 -32.7118 -32.7118 -32.5290 -32.5290 -10.4071 -10.4071 -10.1434 -10.1434 -9.7459 -9.7459 -9.5952 -9.5952 -0.0684 -0.0684 0.1627 0.1627 2.7330 2.7330 2.8702 2.8702 13.1469 13.1469 14.1099 14.1099 14.8909 14.8909 16.7436 16.7436 18.8532 18.8532 22.0683 22.0683 22.8171 22.8171 24.0394 24.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.3505 ( 3960 PWs) bands (ev): -36.9902 -36.9902 -36.8036 -36.8036 -34.7194 -34.7194 -34.5878 -34.5878 -32.5054 -32.5054 -32.4418 -32.4418 -10.1670 -10.1670 -10.0121 -10.0121 -9.9018 -9.9018 -9.8266 -9.8266 -0.3314 -0.3314 -0.2539 -0.2539 3.0525 3.0525 3.1034 3.1034 13.6042 13.6042 13.9990 13.9990 14.9615 14.9615 15.6446 15.6446 19.6956 19.6956 20.9784 20.9784 23.8232 23.8232 24.4891 24.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196-0.0000 ( 3948 PWs) bands (ev): -37.2072 -37.2072 -36.7253 -36.7253 -34.2813 -34.2813 -33.9781 -33.9781 -33.0842 -33.0842 -32.8800 -32.8800 -10.6955 -10.6955 -10.2624 -10.2624 -9.6551 -9.6551 -9.3363 -9.3363 0.9215 0.9215 1.2903 1.2903 1.8466 1.8466 1.9023 1.9023 12.4202 12.4202 14.2767 14.2767 14.6198 14.6198 18.2760 18.2760 20.3211 20.3211 20.7500 20.7500 21.0957 21.0957 23.3734 23.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1168 ( 3952 PWs) bands (ev): -37.1687 -37.1687 -36.7230 -36.7230 -34.4153 -34.4153 -34.1259 -34.1259 -32.9414 -32.9414 -32.7621 -32.7621 -10.6349 -10.6349 -10.2307 -10.2307 -9.6869 -9.6869 -9.4071 -9.4071 0.5125 0.5125 0.7587 0.7587 2.2517 2.2517 2.3741 2.3741 12.5460 12.5460 14.2637 14.2637 14.5485 14.5485 18.0518 18.0518 19.5454 19.5454 20.7563 20.7563 22.7975 22.7975 23.2040 23.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2336 ( 3945 PWs) bands (ev): -37.0628 -37.0628 -36.7339 -36.7339 -34.6362 -34.6362 -34.4102 -34.4102 -32.6835 -32.6835 -32.5646 -32.5646 -10.4633 -10.4633 -10.1414 -10.1414 -9.7798 -9.7798 -9.5984 -9.5984 -0.0221 -0.0221 0.1248 0.1248 2.7728 2.7728 2.8743 2.8743 12.8971 12.8971 14.1550 14.1550 14.5247 14.5247 16.9363 16.9363 19.6645 19.6645 21.7695 21.7695 22.5976 22.5976 24.2864 24.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196 0.3505 ( 3946 PWs) bands (ev): -36.9213 -36.9213 -36.7970 -36.7970 -34.7369 -34.7369 -34.6482 -34.6482 -32.4965 -32.4965 -32.4551 -32.4551 -10.2123 -10.2123 -10.0114 -10.0114 -9.9445 -9.9445 -9.8332 -9.8332 -0.3147 -0.3147 -0.2651 -0.2651 3.0850 3.0850 3.1223 3.1223 13.3725 13.3725 13.8187 13.8187 14.9125 14.9125 15.7415 15.7415 20.5067 20.5067 21.5529 21.5529 23.0461 23.0461 24.0837 24.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 3954 PWs) bands (ev): -37.3630 -37.3630 -36.5838 -36.5838 -34.3756 -34.3756 -33.8841 -33.8841 -33.1343 -33.1343 -32.8071 -32.8071 -10.6691 -10.6691 -10.2006 -10.2006 -9.6191 -9.6191 -9.3590 -9.3590 0.7846 0.7846 1.4552 1.4552 1.8219 1.8219 1.8546 1.8546 12.5109 12.5109 14.7027 14.7027 14.8433 14.8433 17.8382 17.8382 20.5109 20.5109 20.5162 20.5162 20.8600 20.8600 22.9263 22.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464 0.1168 ( 3943 PWs) bands (ev): -37.3172 -37.3172 -36.5992 -36.5992 -34.4949 -34.4949 -34.0293 -34.0293 -32.9877 -32.9877 -32.6996 -32.6996 -10.6094 -10.6094 -10.1717 -10.1717 -9.6467 -9.6467 -9.4286 -9.4286 0.4202 0.4202 0.8355 0.8355 2.2202 2.2202 2.3735 2.3735 12.6243 12.6243 14.3496 14.3496 15.3160 15.3160 17.1837 17.1837 19.3880 19.3880 21.4413 21.4413 22.0642 22.0642 22.9444 22.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464 0.2336 ( 3962 PWs) bands (ev): -37.1877 -37.1877 -36.6645 -36.6645 -34.6740 -34.6740 -34.3174 -34.3174 -32.7155 -32.7155 -32.5240 -32.5240 -10.4403 -10.4403 -10.0920 -10.0920 -9.7245 -9.7245 -9.6194 -9.6194 -0.0750 -0.0750 0.1680 0.1680 2.7312 2.7312 2.8717 2.8717 12.9590 12.9590 14.1379 14.1379 15.5535 15.5535 16.2392 16.2392 18.8926 18.8926 22.0679 22.0679 23.1791 23.1791 23.3688 23.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464 0.3505 ( 3960 PWs) bands (ev): -37.0006 -37.0006 -36.8059 -36.8059 -34.7155 -34.7155 -34.5785 -34.5785 -32.5065 -32.5065 -32.4399 -32.4399 -10.1916 -10.1916 -9.9914 -9.9914 -9.8769 -9.8769 -9.8319 -9.8319 -0.3338 -0.3338 -0.2523 -0.2523 3.0517 3.0517 3.1041 3.1041 13.4646 13.4646 13.9315 13.9315 15.3864 15.3864 15.5795 15.5795 19.5553 19.5553 20.8115 20.8115 24.1053 24.1053 24.4399 24.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619-0.0000 ( 3943 PWs) bands (ev): -37.2077 -37.2077 -36.7248 -36.7248 -34.2815 -34.2815 -33.9779 -33.9779 -33.0842 -33.0842 -32.8799 -32.8799 -10.7866 -10.7866 -10.1173 -10.1173 -9.6858 -9.6858 -9.3591 -9.3591 0.9094 0.9094 1.3082 1.3082 1.8665 1.8665 1.8880 1.8880 12.0041 12.0041 14.5979 14.5979 15.1838 15.1838 17.6628 17.6628 20.5463 20.5463 20.7286 20.7286 21.2148 21.2148 23.0424 23.0424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619 0.1168 ( 3951 PWs) bands (ev): -37.1692 -37.1692 -36.7225 -36.7225 -34.4154 -34.4154 -34.1256 -34.1256 -32.9415 -32.9415 -32.7620 -32.7620 -10.7225 -10.7225 -10.0951 -10.0951 -9.7063 -9.7063 -9.4354 -9.4354 0.5079 0.5079 0.7640 0.7640 2.2677 2.2677 2.3704 2.3704 12.1350 12.1350 14.4128 14.4128 15.3124 15.3124 17.2542 17.2542 19.9829 19.9829 21.2258 21.2258 22.1660 22.1660 22.9334 22.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619 0.2336 ( 3952 PWs) bands (ev): -37.0632 -37.0632 -36.7336 -36.7336 -34.6363 -34.6363 -34.4099 -34.4099 -32.6835 -32.6835 -32.5646 -32.5646 -10.5402 -10.5402 -10.0342 -10.0342 -9.7670 -9.7670 -9.6416 -9.6416 -0.0236 -0.0236 0.1266 0.1266 2.7858 2.7858 2.8780 2.8780 12.5100 12.5100 14.0974 14.0974 15.3866 15.3866 16.5104 16.5104 19.8033 19.8033 22.2242 22.2242 22.5466 22.5466 23.3013 23.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619 0.3505 ( 3953 PWs) bands (ev): -36.9215 -36.9215 -36.7970 -36.7970 -34.7368 -34.7368 -34.6480 -34.6480 -32.4965 -32.4965 -32.4551 -32.4551 -10.2705 -10.2705 -9.9857 -9.9857 -9.9135 -9.9135 -9.8320 -9.8320 -0.3149 -0.3149 -0.2646 -0.2646 3.0965 3.0965 3.1309 3.1309 13.0635 13.0635 13.6508 13.6508 15.4788 15.4788 15.8500 15.8500 20.3863 20.3863 21.3603 21.3603 23.4489 23.4489 23.8909 23.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774-0.0000 ( 3948 PWs) bands (ev): -37.1126 -37.1126 -36.8145 -36.8145 -34.2234 -34.2234 -34.0360 -34.0360 -33.0497 -33.0497 -32.9230 -32.9230 -10.8306 -10.8306 -10.0781 -10.0781 -9.7192 -9.7192 -9.3594 -9.3594 0.9929 0.9929 1.2169 1.2169 1.8765 1.8765 1.9092 1.9092 11.8228 11.8228 14.5570 14.5570 15.3035 15.3035 17.6240 17.6240 20.5609 20.5609 20.8335 20.8335 21.3398 21.3398 23.0493 23.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.1168 ( 3952 PWs) bands (ev): -37.0793 -37.0793 -36.8032 -36.8032 -34.3633 -34.3633 -34.1840 -34.1840 -32.9103 -32.9103 -32.7991 -32.7991 -10.7649 -10.7649 -10.0585 -10.0585 -9.7372 -9.7372 -9.4379 -9.4379 0.5630 0.5630 0.7146 0.7146 2.2902 2.2902 2.3679 2.3679 11.9597 11.9597 14.4257 14.4257 15.2835 15.2835 17.3473 17.3473 20.3690 20.3690 20.9310 20.9310 22.2475 22.2475 22.9116 22.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.2336 ( 3941 PWs) bands (ev): -36.9903 -36.9903 -36.7856 -36.7856 -34.6040 -34.6040 -34.4629 -34.4629 -32.6624 -32.6624 -32.5888 -32.5888 -10.5779 -10.5779 -10.0044 -10.0044 -9.7941 -9.7941 -9.6475 -9.6475 0.0080 0.0080 0.0987 0.0987 2.8129 2.8129 2.8775 2.8775 12.3487 12.3487 14.0685 14.0685 15.3086 15.3086 16.6581 16.6581 20.3764 20.3764 21.8560 21.8560 22.4236 22.4236 23.3377 23.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.3505 ( 3931 PWs) bands (ev): -36.8809 -36.8809 -36.8031 -36.8031 -34.7381 -34.7381 -34.6823 -34.6823 -32.4895 -32.4895 -32.4640 -32.4640 -10.3004 -10.3004 -9.9852 -9.9852 -9.9278 -9.9278 -9.8307 -9.8307 -0.3038 -0.3038 -0.2732 -0.2732 3.1175 3.1175 3.1412 3.1412 12.9187 12.9187 13.5401 13.5401 15.5077 15.5077 15.9609 15.9609 20.8802 20.8802 21.6425 21.6425 22.9521 22.9521 23.6543 23.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.0000 ( 3950 PWs) bands (ev): -37.0549 -37.0549 -36.8702 -36.8702 -34.1876 -34.1876 -34.0717 -34.0717 -33.0272 -33.0272 -32.9487 -32.9487 -10.8818 -10.8818 -9.9617 -9.9617 -9.7870 -9.7870 -9.3712 -9.3712 1.0306 1.0306 1.1798 1.1798 1.8976 1.8976 1.9035 1.9035 11.6102 11.6102 14.5288 14.5288 16.0307 16.0307 17.0248 17.0248 20.7629 20.7629 20.8183 20.8183 21.4352 21.4352 22.8523 22.8523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.1168 ( 3957 PWs) bands (ev): -37.0251 -37.0251 -36.8539 -36.8539 -34.3304 -34.3304 -34.2193 -34.2193 -32.8903 -32.8903 -32.8214 -32.8214 -10.8142 -10.8142 -9.9518 -9.9518 -9.7935 -9.7935 -9.4539 -9.4539 0.5913 0.5913 0.6889 0.6889 2.3162 2.3162 2.3571 2.3571 11.7514 11.7514 14.3953 14.3953 15.9771 15.9771 16.7683 16.7683 20.7643 20.7643 21.3452 21.3452 21.6199 21.6199 22.7387 22.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.2336 ( 3946 PWs) bands (ev): -36.9476 -36.9476 -36.8205 -36.8205 -34.5812 -34.5812 -34.4935 -34.4935 -32.6490 -32.6490 -32.6034 -32.6034 -10.6212 -10.6212 -9.9261 -9.9261 -9.8126 -9.8126 -9.6798 -9.6798 0.0255 0.0255 0.0828 0.0828 2.8372 2.8372 2.8737 2.8737 12.1533 12.1533 14.0116 14.0116 15.8689 15.8689 16.3186 16.3186 20.7449 20.7449 22.3013 22.3013 22.3395 22.3395 22.4597 22.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.3505 ( 3939 PWs) bands (ev): -36.8597 -36.8597 -36.8112 -36.8112 -34.7344 -34.7344 -34.6996 -34.6996 -32.4850 -32.4850 -32.4692 -32.4692 -10.3336 -10.3336 -10.0010 -10.0010 -9.8865 -9.8865 -9.8393 -9.8393 -0.2975 -0.2975 -0.2783 -0.2783 3.1347 3.1347 3.1484 3.1484 12.7496 12.7496 13.4222 13.4222 15.8396 15.8396 15.9856 15.9856 21.0361 21.0361 21.6412 21.6412 23.1250 23.1250 23.2680 23.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 18.1052 ev ! total energy = -173.61416406 Ry Harris-Foulkes estimate = -173.61416406 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.76057938 Ry hartree contribution = 75.46466420 Ry xc contribution = -50.81046481 Ry ewald contribution = -84.50771059 Ry smearing contrib. (-TS) = -0.00007347 Ry convergence has been achieved in 19 iterations Writing output data file Li2O2.save init_run : 1.93s CPU 2.02s WALL ( 1 calls) electrons : 82.53s CPU 84.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.90s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 72.39s CPU 74.01s WALL ( 19 calls) sum_band : 9.93s CPU 10.09s WALL ( 19 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 20 calls) v_h : 0.00s CPU 0.00s WALL ( 20 calls) v_xc : 0.04s CPU 0.04s WALL ( 20 calls) newd : 0.12s CPU 0.11s WALL ( 20 calls) mix_rho : 0.03s CPU 0.04s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.16s WALL ( 2184 calls) cegterg : 70.62s CPU 71.75s WALL ( 1064 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.66s WALL ( 1064 calls) addusdens : 0.06s CPU 0.06s WALL ( 19 calls) Called by *egterg: h_psi : 46.26s CPU 47.65s WALL ( 4023 calls) s_psi : 1.56s CPU 1.68s WALL ( 4023 calls) g_psi : 0.09s CPU 0.11s WALL ( 2903 calls) cdiaghg : 18.11s CPU 17.42s WALL ( 3967 calls) cegterg:over : 2.01s CPU 2.01s WALL ( 2903 calls) cegterg:upda : 1.56s CPU 1.64s WALL ( 2903 calls) cegterg:last : 0.60s CPU 0.74s WALL ( 1120 calls) cdiaghg:chol : 1.02s CPU 1.02s WALL ( 3967 calls) cdiaghg:inve : 0.41s CPU 0.48s WALL ( 3967 calls) cdiaghg:para : 1.08s CPU 1.04s WALL ( 7934 calls) Called by h_psi: h_psi:vloc : 41.41s CPU 42.80s WALL ( 4023 calls) h_psi:vnl : 4.76s CPU 4.72s WALL ( 4023 calls) add_vuspsi : 1.81s CPU 1.85s WALL ( 4023 calls) General routines calbec : 3.78s CPU 3.71s WALL ( 5087 calls) fft : 0.06s CPU 0.07s WALL ( 376 calls) fftw : 46.62s CPU 48.21s WALL ( 610036 calls) Parallel routines fft_scatter : 17.25s CPU 18.06s WALL ( 610412 calls) PWSCF : 1m26.98s CPU 1m30.65s WALL This run was terminated on: 20:37:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=