Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:13 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 16 16 4 510 510 80 Max 17 17 5 517 517 89 Sum 583 583 169 18437 18437 3027 bravais-lattice index = 14 lattice parameter (alat) = 5.1401 a.u. unit-cell volume = 191.5441 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.140055 celldm(2)= 1.000000 celldm(3)= 1.628676 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 1.628676 ) 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 0.613995 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) H 1.00 1.00790 H( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( -0.8143382 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8143382 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8143382 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8143382 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -0.8143382 ) isym = 10 inv. 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 ) ( -0.8143382 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1023326), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2046652), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3069977), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1023326), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2046652), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3069977), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1023326), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2046652), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3069977), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1023326), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2046652), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3069977), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1023326), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2046652), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3069977), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1023326), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2046652), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3069977), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1023326), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2046652), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3069977), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1023326), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2046652), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3069977), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1023326), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2046652), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3069977), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1023326), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2046652), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3069977), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1023326), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2046652), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3069977), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1023326), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2046652), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3069977), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1023326), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2046652), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3069977), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1023326), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2046652), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3069977), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1023326), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2046652), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3069977), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1023326), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2046652), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3069977), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 18437 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 38) NL pseudopotentials 0.07 Mb ( 68, 72) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 512) G-vector shells 0.00 Mb ( 264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 136, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 72, 2, 38) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 29.99715, renormalised to 30.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 8.9 secs total energy = -343.86971557 Ry Harris-Foulkes estimate = -345.50320582 Ry estimated scf accuracy < 2.08026762 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-03, avg # of iterations = 3.9 total cpu time spent up to now is 17.1 secs total energy = -344.19913734 Ry Harris-Foulkes estimate = -345.59331112 Ry estimated scf accuracy < 2.96423133 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-03, avg # of iterations = 2.8 total cpu time spent up to now is 22.8 secs total energy = -344.84823470 Ry Harris-Foulkes estimate = -344.85816902 Ry estimated scf accuracy < 0.02048057 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30.0 secs total energy = -344.85687505 Ry Harris-Foulkes estimate = -344.85693999 Ry estimated scf accuracy < 0.00022298 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 4.4 total cpu time spent up to now is 36.8 secs total energy = -344.85693366 Ry Harris-Foulkes estimate = -344.85695277 Ry estimated scf accuracy < 0.00005527 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.7 secs total energy = -344.85693795 Ry Harris-Foulkes estimate = -344.85693796 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 4.9 total cpu time spent up to now is 50.8 secs total energy = -344.85693837 Ry Harris-Foulkes estimate = -344.85693844 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 2.6 total cpu time spent up to now is 56.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2321 PWs) bands (ev): -54.5504 -54.5504 -54.4457 -54.4457 -26.6049 -26.6049 -26.3227 -26.3227 -25.6808 -25.6808 -25.4105 -25.4105 -25.3365 -25.3365 -25.3265 -25.3265 6.0112 6.0112 9.0131 9.0131 15.2426 15.2426 15.7457 15.7457 15.8044 15.8044 15.8638 15.8638 16.1881 16.1881 16.2532 16.2532 16.8671 16.8671 16.8993 16.8993 18.3031 18.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1023 ( 2316 PWs) bands (ev): -54.5418 -54.5418 -54.4515 -54.4515 -26.5825 -26.5825 -26.3380 -26.3380 -25.6615 -25.6615 -25.4054 -25.4054 -25.3551 -25.3551 -25.3407 -25.3407 6.2246 6.2246 8.8767 8.8767 14.9470 14.9470 15.5449 15.5449 15.7454 15.7454 15.7984 15.7984 16.1152 16.1152 16.1758 16.1758 17.0599 17.0599 17.0855 17.0855 18.2873 18.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2047 ( 2340 PWs) bands (ev): -54.5231 -54.5231 -54.4776 -54.4776 -26.5252 -26.5252 -26.3829 -26.3829 -25.6074 -25.6074 -25.4292 -25.4292 -25.3926 -25.3926 -25.3546 -25.3546 6.8170 6.8170 8.4038 8.4038 14.5610 14.5610 15.0625 15.0625 15.6886 15.6886 15.7363 15.7363 15.9216 15.9216 15.9746 15.9746 17.4792 17.4792 17.4999 17.4999 18.1482 18.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3070 ( 2340 PWs) bands (ev): -54.5005 -54.5005 -54.5005 -54.5005 -26.4505 -26.4505 -26.4505 -26.4505 -25.5230 -25.5230 -25.5230 -25.5230 -25.3737 -25.3737 -25.3737 -25.3737 7.6336 7.6336 7.6336 7.6336 14.6358 14.6358 14.6358 14.6358 15.7514 15.7514 15.7514 15.7514 15.7994 15.7994 15.7994 15.7994 17.8712 17.8712 17.8712 17.8712 17.8928 17.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 2311 PWs) bands (ev): -54.5412 -54.5412 -54.4411 -54.4411 -26.6107 -26.5982 -26.3390 -26.3389 -25.6929 -25.6786 -25.4305 -25.4300 -25.3616 -25.3615 -25.3341 -25.3340 6.2307 6.2307 9.1156 9.1285 15.0309 15.0345 15.4400 15.4475 15.9736 15.9808 16.0039 16.0161 16.1343 16.1446 16.3891 16.3921 16.6950 16.7033 16.7760 16.7809 18.3689 18.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1023 ( 2316 PWs) bands (ev): -54.5353 -54.5353 -54.4480 -54.4480 -26.5898 -26.5781 -26.3545 -26.3537 -25.6737 -25.6604 -25.4252 -25.4248 -25.3805 -25.3797 -25.3476 -25.3476 6.4391 6.4397 8.9904 9.0024 14.7565 14.7594 15.3652 15.3782 15.7182 15.7316 15.9232 15.9232 16.0788 16.0832 16.2967 16.2976 16.9759 16.9779 17.0024 17.0038 18.3332 18.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.2047 ( 2339 PWs) bands (ev): -54.5199 -54.5199 -54.4709 -54.4709 -26.5353 -26.5258 -26.3990 -26.3960 -25.6194 -25.6085 -25.4488 -25.4452 -25.4095 -25.4091 -25.3677 -25.3675 7.0167 7.0190 8.5495 8.5586 14.4095 14.4125 14.9563 14.9659 15.5713 15.5817 15.8517 15.8522 15.8925 15.8973 16.0886 16.0887 17.4354 17.4373 17.4624 17.4631 18.1686 18.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3070 ( 2334 PWs) bands (ev): -54.4945 -54.4945 -54.4945 -54.4945 -26.4641 -26.4641 -26.4578 -26.4578 -25.5371 -25.5371 -25.5298 -25.5298 -25.3893 -25.3893 -25.3890 -25.3890 7.8105 7.8105 7.8158 7.8158 14.5046 14.5046 14.5097 14.5097 15.6846 15.6846 15.6909 15.6909 15.9129 15.9129 15.9129 15.9129 17.8607 17.8607 17.8622 17.8622 17.9452 17.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0000 ( 2317 PWs) bands (ev): -54.5200 -54.5200 -54.4369 -54.4369 -26.6179 -26.5948 -26.3866 -26.3852 -25.7137 -25.6847 -25.4816 -25.4783 -25.4330 -25.4315 -25.3518 -25.3515 6.8410 6.8419 9.3675 9.3909 14.5154 14.5162 15.0031 15.0099 15.8378 15.8413 16.2303 16.2890 16.3185 16.3362 16.4480 16.4994 16.6387 16.6447 16.8188 16.8240 18.4570 18.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0950 0.0630 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1023 ( 2322 PWs) bands (ev): -54.5169 -54.5169 -54.4418 -54.4418 -26.6011 -26.5797 -26.3999 -26.3997 -25.6952 -25.6683 -25.4756 -25.4728 -25.4480 -25.4478 -25.3637 -25.3636 7.0357 7.0360 9.2782 9.3000 14.3401 14.3408 14.9007 14.9082 15.6486 15.6582 15.9775 15.9836 16.2185 16.2240 16.6663 16.6679 16.9043 16.9117 16.9535 16.9596 18.3944 18.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0136 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2047 ( 2325 PWs) bands (ev): -54.5019 -54.5019 -54.4577 -54.4577 -26.5564 -26.5395 -26.4401 -26.4356 -25.6445 -25.6233 -25.5030 -25.4980 -25.4510 -25.4488 -25.3911 -25.3907 7.5701 7.5737 8.9303 8.9470 14.0808 14.0822 14.5987 14.6066 15.3989 15.4081 15.7722 15.7761 16.1765 16.1790 16.4787 16.4797 17.3818 17.3858 17.4873 17.4876 18.1880 18.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3070 ( 2310 PWs) bands (ev): -54.4774 -54.4774 -54.4774 -54.4774 -26.4967 -26.4967 -26.4861 -26.4861 -25.5734 -25.5734 -25.5602 -25.5602 -25.4226 -25.4226 -25.4211 -25.4211 8.2904 8.2904 8.2999 8.2999 14.1895 14.1895 14.1940 14.1940 15.5260 15.5260 15.5320 15.5320 16.2797 16.2797 16.2811 16.2811 17.8404 17.8404 17.8430 17.8430 18.0933 18.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 2311 PWs) bands (ev): -54.4953 -54.4953 -54.4245 -54.4245 -26.6277 -26.5984 -26.4571 -26.4524 -25.7327 -25.6918 -25.5352 -25.5283 -25.5256 -25.5189 -25.3787 -25.3780 7.6915 7.6944 9.6209 9.6484 13.8766 13.8774 14.7029 14.7048 15.7174 15.7212 15.9604 15.9707 16.1460 16.1523 16.9614 16.9784 17.2321 17.2367 17.4265 17.4278 18.5361 18.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1023 ( 2310 PWs) bands (ev): -54.4898 -54.4898 -54.4299 -54.4299 -26.6170 -26.5903 -26.4673 -26.4647 -25.7178 -25.6807 -25.5441 -25.5403 -25.5185 -25.5121 -25.3868 -25.3864 7.8605 7.8619 9.5795 9.6054 13.8064 13.8067 14.5566 14.5582 15.5207 15.5256 15.9527 15.9546 16.2049 16.2096 17.1636 17.1715 17.2423 17.2425 17.3989 17.4005 18.4555 18.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.2047 ( 2319 PWs) bands (ev): -54.4784 -54.4784 -54.4438 -54.4438 -26.5871 -26.5669 -26.4986 -26.4953 -25.6789 -25.6521 -25.5777 -25.5745 -25.4901 -25.4862 -25.4120 -25.4118 8.3150 8.3183 9.3689 9.3890 13.6984 13.6985 14.1911 14.1929 15.3751 15.3775 15.7550 15.7556 16.3913 16.3947 17.0064 17.0080 17.5881 17.5926 17.6511 17.6511 18.2249 18.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3070 ( 2328 PWs) bands (ev): -54.4626 -54.4626 -54.4626 -54.4626 -26.5440 -26.5440 -26.5324 -26.5324 -25.6281 -25.6281 -25.6141 -25.6141 -25.4502 -25.4502 -25.4490 -25.4490 8.8988 8.8988 8.9099 8.9099 13.8185 13.8185 13.8197 13.8197 15.4937 15.4937 15.4943 15.4943 16.6755 16.6755 16.6781 16.6781 17.9057 17.9057 17.9092 17.9092 18.2959 18.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 2300 PWs) bands (ev): -54.4667 -54.4667 -54.4180 -54.4180 -26.6378 -26.6093 -26.5313 -26.5218 -25.7399 -25.6975 -25.6114 -25.6005 -25.5689 -25.5589 -25.4068 -25.4061 8.5063 8.5113 9.7838 9.8065 13.4681 13.4701 14.3300 14.3324 15.7136 15.7142 15.9075 15.9078 15.9906 15.9938 17.7653 17.7809 17.9449 17.9516 18.0787 18.0878 18.5868 18.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1023 ( 2306 PWs) bands (ev): -54.4659 -54.4659 -54.4205 -54.4205 -26.6329 -26.6073 -26.5392 -26.5323 -25.7310 -25.6941 -25.6250 -25.6161 -25.5487 -25.5415 -25.4122 -25.4116 8.6372 8.6407 9.7796 9.8010 13.4408 13.4424 14.1890 14.1917 15.6587 15.6598 15.9820 15.9826 16.0383 16.0414 17.7921 17.8027 17.9055 17.9073 17.9913 17.9956 18.5091 18.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2047 ( 2313 PWs) bands (ev): -54.4573 -54.4573 -54.4311 -54.4311 -26.6175 -26.5994 -26.5589 -26.5586 -25.7084 -25.6846 -25.6470 -25.6455 -25.5082 -25.5055 -25.4302 -25.4301 8.9842 8.9855 9.6882 9.7048 13.4174 13.4177 13.8729 13.8745 15.6191 15.6222 15.9010 15.9044 16.3642 16.3662 17.4573 17.4594 18.0079 18.0094 18.0762 18.0784 18.3640 18.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3070 ( 2308 PWs) bands (ev): -54.4433 -54.4433 -54.4433 -54.4433 -26.5906 -26.5906 -26.5818 -26.5818 -25.6780 -25.6780 -25.6681 -25.6681 -25.4640 -25.4640 -25.4636 -25.4636 9.3996 9.3996 9.4084 9.4084 13.5611 13.5611 13.5614 13.5614 15.7194 15.7194 15.7232 15.7232 16.8838 16.8838 16.8858 16.8858 18.2105 18.2105 18.2132 18.2132 18.5236 18.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 2310 PWs) bands (ev): -54.4531 -54.4531 -54.4159 -54.4159 -26.6361 -26.6201 -26.5824 -26.5735 -25.7277 -25.7035 -25.6668 -25.6549 -25.5772 -25.5730 -25.4273 -25.4269 8.9703 8.9731 9.8700 9.8789 13.4247 13.4269 13.9763 13.9788 15.7101 15.7101 15.7804 15.7817 16.1709 16.1723 18.3473 18.3498 18.5328 18.5480 18.6173 18.6291 18.8134 18.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.1023 ( 2313 PWs) bands (ev): -54.4508 -54.4508 -54.4188 -54.4188 -26.6362 -26.6224 -26.5876 -26.5807 -25.7251 -25.7032 -25.6788 -25.6676 -25.5553 -25.5525 -25.4302 -25.4299 9.0716 9.0737 9.8802 9.8885 13.4319 13.4344 13.8100 13.8131 15.8860 15.8884 15.9153 15.9200 16.0836 16.0849 18.2055 18.2059 18.4593 18.4636 18.5922 18.5944 18.6622 18.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2047 ( 2317 PWs) bands (ev): -54.4449 -54.4449 -54.4259 -54.4259 -26.6326 -26.6236 -26.6015 -26.5991 -25.7183 -25.7040 -25.6943 -25.6881 -25.5116 -25.5108 -25.4424 -25.4423 9.3366 9.3366 9.8423 9.8486 13.3992 13.4007 13.5953 13.5974 15.9235 15.9255 16.1322 16.1352 16.3082 16.3087 17.6273 17.6281 18.4518 18.4565 18.4742 18.4756 18.5654 18.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3070 ( 2312 PWs) bands (ev): -54.4345 -54.4345 -54.4345 -54.4345 -26.6195 -26.6195 -26.6163 -26.6163 -25.7057 -25.7057 -25.7022 -25.7022 -25.4697 -25.4697 -25.4697 -25.4697 9.6460 9.6460 9.6493 9.6493 13.4452 13.4452 13.4454 13.4454 16.0259 16.0259 16.0288 16.0288 16.9203 16.9203 16.9210 16.9210 18.5122 18.5122 18.5131 18.5131 18.7060 18.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 2301 PWs) bands (ev): -54.5236 -54.5236 -54.4365 -54.4365 -26.6154 -26.5948 -26.3705 -26.3697 -25.7072 -25.6822 -25.4664 -25.4641 -25.4089 -25.4083 -25.3466 -25.3464 6.6468 6.6473 9.2951 9.3163 14.7577 14.7598 15.0119 15.0163 15.9699 15.9757 16.1534 16.1787 16.3111 16.3165 16.3892 16.3983 16.6893 16.7034 16.7226 16.7365 18.4112 18.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0009 0.0002 0.0001 0.0000 0.0000 k = 0.0909 0.1575 0.1023 ( 2319 PWs) bands (ev): -54.5216 -54.5216 -54.4444 -54.4444 -26.5976 -26.5785 -26.3850 -26.3844 -25.6887 -25.6655 -25.4610 -25.4589 -25.4263 -25.4256 -25.3592 -25.3592 6.8458 6.8463 9.1934 9.2131 14.5043 14.5057 14.9733 14.9806 15.7180 15.7289 15.9527 15.9611 16.1732 16.1762 16.5237 16.5275 16.9207 16.9269 16.9493 16.9539 18.3603 18.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2047 ( 2327 PWs) bands (ev): -54.5078 -54.5078 -54.4610 -54.4610 -26.5495 -26.5343 -26.4269 -26.4225 -25.6361 -25.6177 -25.4847 -25.4797 -25.4395 -25.4378 -25.3855 -25.3853 7.3951 7.3985 8.8152 8.8302 14.1908 14.1929 14.7092 14.7191 15.4262 15.4379 15.7802 15.7882 16.0994 16.1015 16.3486 16.3493 17.3837 17.3870 17.4727 17.4730 18.1741 18.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.3070 ( 2324 PWs) bands (ev): -54.4839 -54.4839 -54.4839 -54.4839 -26.4866 -26.4866 -26.4764 -26.4764 -25.5627 -25.5627 -25.5476 -25.5476 -25.4171 -25.4171 -25.4104 -25.4104 8.1408 8.1408 8.1495 8.1495 14.2899 14.2899 14.2955 14.2955 15.5422 15.5422 15.5513 15.5513 16.1713 16.1713 16.1739 16.1739 17.8316 17.8316 17.8362 17.8362 18.0502 18.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.0000 ( 2303 PWs) bands (ev): -54.5019 -54.5019 -54.4279 -54.4279 -26.6234 -26.5956 -26.4293 -26.4262 -25.7245 -25.6874 -25.5208 -25.5148 -25.4877 -25.4850 -25.3724 -25.3717 7.3836 7.3857 9.5438 9.5714 14.2436 14.2443 14.6372 14.6393 15.7759 15.7959 15.9463 15.9730 16.3723 16.3819 16.5535 16.5662 17.0178 17.0253 17.3138 17.3177 18.4682 18.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1023 ( 2311 PWs) bands (ev): -54.4981 -54.4981 -54.4342 -54.4342 -26.6106 -26.5850 -26.4407 -26.4396 -25.7084 -25.6745 -25.5171 -25.5138 -25.4967 -25.4944 -25.3814 -25.3811 7.5632 7.5639 9.4865 9.5123 14.1200 14.1210 14.5301 14.5335 15.5810 15.5921 15.8733 15.8844 16.2937 16.2996 16.7795 16.7819 17.1784 17.1849 17.2940 17.2983 18.3989 18.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.2047 ( 2321 PWs) bands (ev): -54.4862 -54.4862 -54.4494 -54.4494 -26.5753 -26.5556 -26.4760 -26.4717 -25.6654 -25.6404 -25.5476 -25.5434 -25.4820 -25.4787 -25.4073 -25.4069 8.0512 8.0548 9.2268 9.2466 13.8993 13.8997 14.2919 14.2966 15.3254 15.3317 15.6736 15.6795 16.3448 16.3489 16.7772 16.7797 17.5130 17.5181 17.6026 17.6057 18.1966 18.1997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.3070 ( 2328 PWs) bands (ev): -54.4690 -54.4690 -54.4690 -54.4690 -26.5269 -26.5269 -26.5131 -26.5131 -25.6132 -25.6132 -25.5847 -25.5847 -25.4534 -25.4534 -25.4361 -25.4361 8.6906 8.6906 8.7023 8.7023 13.9693 13.9693 13.9725 13.9725 15.4099 15.4099 15.4162 15.4162 16.5398 16.5398 16.5470 16.5470 17.8714 17.8714 17.8785 17.8785 18.2351 18.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 2312 PWs) bands (ev): -54.4778 -54.4778 -54.4215 -54.4215 -26.6339 -26.6038 -26.5013 -26.4942 -25.7349 -25.6908 -25.5778 -25.5726 -25.5646 -25.5534 -25.4044 -25.4028 8.2321 8.2371 9.7367 9.7638 13.7058 13.7071 14.4204 14.4219 15.5723 15.5904 15.9272 15.9331 16.0855 16.0970 17.1217 17.1294 17.7299 17.7368 18.0175 18.0205 18.5129 18.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.1023 ( 2308 PWs) bands (ev): -54.4735 -54.4734 -54.4244 -54.4244 -26.6267 -26.5994 -26.5098 -26.5051 -25.7242 -25.6861 -25.5913 -25.5860 -25.5472 -25.5395 -25.4094 -25.4085 8.3799 8.3832 9.7231 9.7485 13.6612 13.6623 14.3068 14.3085 15.4516 15.4653 15.9262 15.9313 16.1153 16.1280 17.2116 17.2147 17.8089 17.8193 17.8736 17.8808 18.4873 18.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.2047 ( 2312 PWs) bands (ev): -54.4626 -54.4626 -54.4364 -54.4364 -26.6058 -26.5858 -26.5341 -26.5323 -25.6986 -25.6748 -25.6148 -25.6139 -25.5113 -25.5081 -25.4282 -25.4275 8.7727 8.7746 9.5991 9.6188 13.5900 13.5907 14.0058 14.0064 15.3574 15.3634 15.7085 15.7116 16.3701 16.3786 17.2030 17.2071 17.8196 17.8229 18.0278 18.0342 18.3793 18.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.3070 ( 2322 PWs) bands (ev): -54.4511 -54.4511 -54.4511 -54.4511 -26.5748 -26.5748 -26.5588 -26.5588 -25.6719 -25.6719 -25.6326 -25.6326 -25.4780 -25.4780 -25.4533 -25.4533 9.2505 9.2505 9.2629 9.2629 13.6945 13.6945 13.6953 13.6953 15.4602 15.4602 15.4622 15.4622 16.7678 16.7678 16.7839 16.7839 18.1751 18.1751 18.1853 18.1853 18.4603 18.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 2306 PWs) bands (ev): -54.4558 -54.4558 -54.4162 -54.4162 -26.6386 -26.6133 -26.5642 -26.5534 -25.7306 -25.6927 -25.6470 -25.6337 -25.5889 -25.5766 -25.4343 -25.4312 8.8841 8.8903 9.8455 9.8638 13.4934 13.4952 14.1458 14.1483 15.5285 15.5357 15.8025 15.8204 16.1606 16.1865 17.8633 17.8686 18.2776 18.2873 18.5071 18.5259 18.7882 18.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.1023 ( 2315 PWs) bands (ev): -54.4536 -54.4536 -54.4213 -54.4213 -26.6371 -26.6146 -26.5702 -26.5619 -25.7289 -25.6976 -25.6582 -25.6462 -25.5648 -25.5575 -25.4359 -25.4337 8.9951 8.9999 9.8561 9.8731 13.4773 13.4793 14.0176 14.0203 15.5462 15.5625 15.8258 15.8396 16.1926 16.2165 17.8475 17.8502 18.1853 18.1916 18.3637 18.3675 18.8234 18.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.2047 ( 2312 PWs) bands (ev): -54.4458 -54.4458 -54.4279 -54.4279 -26.6292 -26.6138 -26.5853 -26.5821 -25.7239 -25.7074 -25.6695 -25.6625 -25.5219 -25.5182 -25.4455 -25.4450 9.2863 9.2876 9.8203 9.8331 13.4591 13.4611 13.7814 13.7833 15.5631 15.5782 15.7850 15.7906 16.4385 16.4562 17.4849 17.4872 18.0681 18.0695 18.5194 18.5291 18.7318 18.7353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.3070 ( 2316 PWs) bands (ev): -54.4374 -54.4374 -54.4374 -54.4374 -26.6145 -26.6145 -26.5976 -26.5976 -25.7166 -25.7166 -25.6718 -25.6718 -25.4898 -25.4898 -25.4620 -25.4620 9.6151 9.6151 9.6264 9.6264 13.5540 13.5540 13.5560 13.5560 15.6533 15.6533 15.6606 15.6606 16.8881 16.8881 16.9111 16.9111 18.3686 18.3686 18.3826 18.3826 18.8945 18.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.0000 ( 2312 PWs) bands (ev): -54.4482 -54.4482 -54.4163 -54.4163 -26.6321 -26.6221 -26.5865 -26.5844 -25.7147 -25.7026 -25.6717 -25.6656 -25.5922 -25.5813 -25.4477 -25.4436 9.1110 9.1151 9.8861 9.8926 13.5081 13.5090 13.9708 13.9711 15.6201 15.6324 15.6622 15.6682 16.2636 16.2834 18.3718 18.3736 18.3807 18.3886 18.5491 18.5607 19.4020 19.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.1023 ( 2316 PWs) bands (ev): -54.4465 -54.4465 -54.4192 -54.4192 -26.6342 -26.6241 -26.5927 -26.5894 -25.7217 -25.7036 -25.6873 -25.6720 -25.5671 -25.5597 -25.4480 -25.4449 9.2058 9.2094 9.9053 9.9110 13.5452 13.5459 13.7992 13.7995 15.6173 15.6362 15.7960 15.7971 16.2800 16.3024 18.1810 18.1845 18.3735 18.3735 18.4985 18.5029 19.2004 19.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.2047 ( 2319 PWs) bands (ev): -54.4412 -54.4412 -54.4251 -54.4251 -26.6355 -26.6266 -26.6071 -26.6019 -25.7325 -25.7206 -25.6909 -25.6801 -25.5234 -25.5186 -25.4532 -25.4526 9.4524 9.4544 9.8940 9.8976 13.5562 13.5564 13.5736 13.5738 15.6045 15.6217 15.9113 15.9145 16.5099 16.5310 17.5756 17.5816 18.3547 18.3569 18.5408 18.5467 18.9314 18.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3070 ( 2306 PWs) bands (ev): -54.4310 -54.4310 -54.4310 -54.4310 -26.6298 -26.6298 -26.6127 -26.6127 -25.7329 -25.7329 -25.6862 -25.6862 -25.4929 -25.4929 -25.4643 -25.4643 9.7298 9.7298 9.7404 9.7404 13.5184 13.5184 13.5209 13.5209 15.7552 15.7552 15.7662 15.7662 16.9820 16.9820 17.0089 17.0089 18.3857 18.3857 18.4047 18.4047 19.1798 19.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 2311 PWs) bands (ev): -54.4805 -54.4805 -54.4226 -54.4226 -26.6318 -26.6014 -26.4885 -26.4827 -25.7295 -25.6855 -25.5728 -25.5678 -25.5504 -25.5498 -25.4081 -25.4068 8.1331 8.1381 9.7208 9.7498 14.1073 14.1087 14.1366 14.1402 15.5551 15.5621 15.9168 15.9177 16.1779 16.1814 16.8009 16.8042 17.6907 17.6981 18.0297 18.0327 18.4512 18.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.1023 ( 2309 PWs) bands (ev): -54.4758 -54.4758 -54.4263 -54.4263 -26.6238 -26.5961 -26.4975 -26.4940 -25.7189 -25.6813 -25.5756 -25.5738 -25.5475 -25.5418 -25.4124 -25.4119 8.2872 8.2905 9.7043 9.7315 14.0135 14.0168 14.0835 14.0853 15.4276 15.4319 15.8707 15.8739 16.1219 16.1283 16.9568 16.9569 17.8160 17.8234 17.8532 17.8546 18.4697 18.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.2047 ( 2316 PWs) bands (ev): -54.4657 -54.4657 -54.4385 -54.4385 -26.6007 -26.5802 -26.5239 -26.5213 -25.6937 -25.6713 -25.5975 -25.5974 -25.5167 -25.5149 -25.4307 -25.4296 8.6978 8.6998 9.5699 9.5908 13.7951 13.7968 13.9665 13.9691 15.2457 15.2483 15.5850 15.5880 16.2990 16.3030 17.0732 17.0733 17.7955 17.8008 18.0461 18.0540 18.4191 18.4247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.3070 ( 2322 PWs) bands (ev): -54.4532 -54.4532 -54.4532 -54.4532 -26.5684 -26.5684 -26.5485 -26.5485 -25.6699 -25.6699 -25.6136 -25.6136 -25.4887 -25.4887 -25.4513 -25.4513 9.1997 9.1997 9.2140 9.2140 13.7845 13.7845 13.7859 13.7859 15.3083 15.3083 15.3121 15.3121 16.6772 16.6772 16.6980 16.6980 18.2517 18.2517 18.2707 18.2707 18.4196 18.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 2318 PWs) bands (ev): -54.4603 -54.4603 -54.4183 -54.4183 -26.6376 -26.6087 -26.5476 -26.5385 -25.7231 -25.6798 -25.6267 -25.6196 -25.6036 -25.5899 -25.4505 -25.4473 8.8482 8.8570 9.8287 9.8540 13.7690 13.7704 14.1331 14.1339 15.3184 15.3266 15.8431 15.8593 16.1909 16.2077 17.2539 17.2571 18.2480 18.2553 18.3832 18.3947 18.8742 18.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.1023 ( 2317 PWs) bands (ev): -54.4559 -54.4559 -54.4221 -54.4221 -26.6348 -26.6086 -26.5538 -26.5472 -25.7245 -25.6933 -25.6341 -25.6264 -25.5791 -25.5730 -25.4495 -25.4476 8.9695 8.9765 9.8444 9.8678 13.7453 13.7471 14.0755 14.0763 15.2751 15.2850 15.7120 15.7225 16.2066 16.2192 17.3449 17.3468 18.0601 18.0633 18.3674 18.3737 18.9794 18.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.2047 ( 2306 PWs) bands (ev): -54.4463 -54.4463 -54.4279 -54.4279 -26.6241 -26.6060 -26.5692 -26.5679 -25.7260 -25.7118 -25.6423 -25.6370 -25.5397 -25.5359 -25.4542 -25.4529 9.2831 9.2846 9.8212 9.8386 13.6905 13.6928 13.9083 13.9097 15.2216 15.2291 15.4633 15.4676 16.3444 16.3531 17.2627 17.2641 17.9081 17.9126 18.5684 18.5761 19.0315 19.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.3070 ( 2310 PWs) bands (ev): -54.4377 -54.4377 -54.4377 -54.4377 -26.6083 -26.6083 -26.5815 -26.5815 -25.7232 -25.7232 -25.6440 -25.6440 -25.5143 -25.5143 -25.4625 -25.4625 9.6222 9.6222 9.6394 9.6394 13.7245 13.7245 13.7271 13.7271 15.2765 15.2765 15.2801 15.2801 16.7081 16.7081 16.7390 16.7390 18.4328 18.4328 18.4350 18.4350 19.1037 19.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 2316 PWs) bands (ev): -54.4435 -54.4435 -54.4183 -54.4183 -26.6351 -26.6127 -26.5859 -26.5778 -25.7118 -25.6819 -25.6682 -25.6559 -25.6184 -25.5975 -25.4840 -25.4768 9.2677 9.2769 9.8698 9.8848 13.6443 13.6447 14.1516 14.1521 15.3425 15.3519 15.5748 15.5847 16.4234 16.4392 17.8483 17.8511 18.3431 18.3576 18.3955 18.4114 19.6845 19.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.1023 ( 2317 PWs) bands (ev): -54.4421 -54.4421 -54.4201 -54.4201 -26.6367 -26.6159 -26.5902 -26.5834 -25.7279 -25.7083 -25.6694 -25.6574 -25.5879 -25.5751 -25.4790 -25.4740 9.3625 9.3704 9.9034 9.9170 13.6835 13.6848 14.0503 14.0510 15.2791 15.2930 15.5082 15.5173 16.4539 16.4699 17.8710 17.8737 18.0714 18.0730 18.4605 18.4616 19.6946 19.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.2047 ( 2311 PWs) bands (ev): -54.4363 -54.4363 -54.4239 -54.4239 -26.6376 -26.6235 -26.5992 -26.5943 -25.7498 -25.7406 -25.6678 -25.6611 -25.5477 -25.5391 -25.4706 -25.4694 9.6002 9.6043 9.9390 9.9483 13.7273 13.7305 13.8710 13.8735 15.1726 15.1861 15.3875 15.3915 16.5851 16.6001 17.3969 17.3998 18.0718 18.0737 18.5400 18.5415 19.6958 19.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8431 0.6417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3070 ( 2314 PWs) bands (ev): -54.4307 -54.4307 -54.4307 -54.4307 -26.6328 -26.6328 -26.6018 -26.6018 -25.7557 -25.7557 -25.6654 -25.6654 -25.5260 -25.5260 -25.4685 -25.4685 9.8339 9.8339 9.8530 9.8530 13.7525 13.7525 13.7562 13.7562 15.2338 15.2338 15.2424 15.2424 16.8624 16.8624 16.9012 16.9012 18.3455 18.3455 18.3480 18.3480 19.8560 19.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.0000 ( 2323 PWs) bands (ev): -54.4428 -54.4428 -54.4198 -54.4198 -26.6361 -26.6091 -26.5828 -26.5735 -25.7073 -25.6798 -25.6577 -25.6549 -25.6165 -25.6104 -25.5036 -25.5000 9.3473 9.3605 9.8456 9.8666 13.7535 13.7554 14.2160 14.2164 15.2114 15.2152 15.5449 15.5556 16.5255 16.5292 17.5213 17.5234 18.3117 18.3151 18.3654 18.3670 19.8051 19.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1023 ( 2321 PWs) bands (ev): -54.4402 -54.4402 -54.4219 -54.4219 -26.6372 -26.6128 -26.5860 -26.5794 -25.7290 -25.7139 -25.6544 -25.6469 -25.5967 -25.5863 -25.4944 -25.4930 9.4428 9.4542 9.8872 9.9063 13.8065 13.8084 14.1738 14.1743 15.1484 15.1503 15.3490 15.3576 16.5077 16.5107 17.6147 17.6159 17.9907 17.9931 18.4522 18.4541 19.8898 19.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2047 ( 2306 PWs) bands (ev): -54.4334 -54.4334 -54.4239 -54.4239 -26.6373 -26.6219 -26.5925 -26.5903 -25.7561 -25.7494 -25.6534 -25.6497 -25.5631 -25.5526 -25.4788 -25.4774 9.6760 9.6817 9.9496 9.9627 13.8837 13.8851 14.0477 14.0487 15.0322 15.0338 15.0533 15.0593 16.5319 16.5339 17.2901 17.2902 17.9872 17.9903 18.5469 18.5475 20.0128 20.0192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3070 ( 2312 PWs) bands (ev): -54.4298 -54.4298 -54.4298 -54.4298 -26.6324 -26.6324 -26.5958 -26.5958 -25.7646 -25.7646 -25.6532 -25.6532 -25.5442 -25.5442 -25.4713 -25.4713 9.8830 9.8830 9.9056 9.9056 13.9261 13.9261 13.9298 13.9298 14.9674 14.9674 14.9732 14.9732 16.7448 16.7448 16.7867 16.7867 18.3508 18.3508 18.3568 18.3568 20.1783 20.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.0000 ( 2320 PWs) bands (ev): -54.4323 -54.4323 -54.4228 -54.4228 -26.6327 -26.6066 -26.5938 -26.5921 -25.7038 -25.6904 -25.6692 -25.6652 -25.6161 -25.5885 -25.5387 -25.5297 9.5704 9.5841 9.8079 9.8204 13.7050 13.7051 14.3455 14.3456 15.2614 15.2627 15.3650 15.3655 16.6892 16.6945 17.8553 17.8568 18.1220 18.1234 18.2819 18.2849 20.7510 20.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1023 ( 2317 PWs) bands (ev): -54.4319 -54.4319 -54.4226 -54.4226 -26.6363 -26.6125 -26.5969 -26.5938 -25.7342 -25.7269 -25.6581 -25.6559 -25.5973 -25.5739 -25.5217 -25.5168 9.6501 9.6624 9.8638 9.8749 13.7965 13.7968 14.3250 14.3251 15.0965 15.0998 15.1941 15.1945 16.6765 16.6819 17.9299 17.9313 17.9447 17.9458 18.2097 18.2113 20.8207 20.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0065 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2047 ( 2303 PWs) bands (ev): -54.4278 -54.4278 -54.4225 -54.4225 -26.6421 -26.6280 -26.5998 -26.5973 -25.7687 -25.7652 -25.6566 -25.6551 -25.5704 -25.5563 -25.4889 -25.4881 9.8365 9.8443 9.9717 9.9783 13.9940 13.9951 14.2315 14.2320 14.7997 14.8057 14.9108 14.9124 16.6826 16.6876 17.3202 17.3214 18.1085 18.1086 18.3099 18.3101 20.8403 20.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3070 ( 2306 PWs) bands (ev): -54.4256 -54.4256 -54.4256 -54.4256 -26.6407 -26.6407 -26.6002 -26.6002 -25.7804 -25.7804 -25.6571 -25.6571 -25.5551 -25.5551 -25.4747 -25.4747 9.9729 9.9729 9.9979 9.9979 14.1154 14.1154 14.1186 14.1186 14.7366 14.7366 14.7440 14.7440 16.8329 16.8329 16.8812 16.8812 18.2539 18.2539 18.2635 18.2635 20.8410 20.8410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6080 ev ! total energy = -344.85693840 Ry Harris-Foulkes estimate = -344.85693841 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.20916407 Ry hartree contribution = 77.39024568 Ry xc contribution = -41.19867226 Ry ewald contribution = -254.83928991 Ry smearing contrib. (-TS) = -0.00005783 Ry convergence has been achieved in 8 iterations Writing output data file CrH.save init_run : 4.08s CPU 2.14s WALL ( 1 calls) electrons : 103.52s CPU 53.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 1.87s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 92.24s CPU 47.99s WALL ( 8 calls) sum_band : 10.50s CPU 5.50s WALL ( 8 calls) v_of_rho : 0.19s CPU 0.09s WALL ( 9 calls) v_h : 0.16s CPU 0.08s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.80s CPU 0.41s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.08s WALL ( 1088 calls) cegterg : 90.78s CPU 47.22s WALL ( 512 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.01s WALL ( 512 calls) addusdens : 0.01s CPU 0.00s WALL ( 8 calls) Called by *egterg: h_psi : 60.61s CPU 31.88s WALL ( 2278 calls) s_psi : 0.48s CPU 0.25s WALL ( 2278 calls) g_psi : 0.09s CPU 0.03s WALL ( 1702 calls) cdiaghg : 28.01s CPU 14.20s WALL ( 2214 calls) cegterg:over : 1.84s CPU 0.99s WALL ( 1702 calls) cegterg:upda : 1.17s CPU 0.65s WALL ( 1702 calls) cegterg:last : 0.52s CPU 0.26s WALL ( 513 calls) cdiaghg:chol : 1.31s CPU 0.70s WALL ( 2214 calls) cdiaghg:inve : 0.72s CPU 0.34s WALL ( 2214 calls) cdiaghg:para : 1.54s CPU 0.75s WALL ( 4428 calls) Called by h_psi: h_psi:vloc : 56.40s CPU 29.65s WALL ( 2278 calls) h_psi:vnl : 4.18s CPU 2.21s WALL ( 2278 calls) add_vuspsi : 2.58s CPU 1.34s WALL ( 2278 calls) General routines calbec : 2.08s CPU 1.13s WALL ( 2790 calls) fft : 0.16s CPU 0.08s WALL ( 166 calls) fftw : 63.81s CPU 33.59s WALL ( 270120 calls) Parallel routines fft_scatter : 28.45s CPU 14.95s WALL ( 270286 calls) PWSCF : 1m49.78s CPU 0m59.36s WALL This run was terminated on: 15:42:13 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=