Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:13 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), 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 16 16 4 508 508 79 Max 17 17 6 515 515 89 Sum 583 583 169 18389 18389 3015 bravais-lattice index = 14 lattice parameter (alat) = 5.1287 a.u. unit-cell volume = 189.8390 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 5.128716 celldm(2)= 1.000000 celldm(3)= 1.624908 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 1.624908 ) 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 0.615420 ) 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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 ) ( 0.8124539 ) 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= 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 0.1025699), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2051398), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3077098), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1025699), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2051398), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3077098), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1025699), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2051398), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3077098), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1025699), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2051398), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3077098), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1025699), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2051398), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3077098), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1025699), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2051398), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3077098), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1025699), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2051398), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3077098), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1025699), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2051398), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3077098), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1025699), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2051398), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3077098), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1025699), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2051398), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3077098), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1025699), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2051398), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3077098), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1025699), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2051398), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3077098), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1025699), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2051398), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3077098), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1025699), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2051398), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3077098), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1025699), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2051398), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3077098), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1025699), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2051398), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3077098), 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: 18389 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 136, 36) NL pseudopotentials 0.07 Mb ( 68, 68) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 515) G-vector shells 0.00 Mb ( 251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 136, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 27.99717, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 12.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 5.0 secs total energy = -341.55378790 Ry Harris-Foulkes estimate = -343.03296327 Ry estimated scf accuracy < 1.92937572 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.0 secs total energy = -341.88665993 Ry Harris-Foulkes estimate = -343.23080586 Ry estimated scf accuracy < 2.93823591 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 2.5 total cpu time spent up to now is 11.8 secs total energy = -342.47569476 Ry Harris-Foulkes estimate = -342.47890097 Ry estimated scf accuracy < 0.00722411 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 3.5 total cpu time spent up to now is 15.7 secs total energy = -342.48255815 Ry Harris-Foulkes estimate = -342.48264656 Ry estimated scf accuracy < 0.00029164 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.4 total cpu time spent up to now is 18.7 secs total energy = -342.48257853 Ry Harris-Foulkes estimate = -342.48260259 Ry estimated scf accuracy < 0.00006460 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.6 total cpu time spent up to now is 21.3 secs total energy = -342.48258292 Ry Harris-Foulkes estimate = -342.48258447 Ry estimated scf accuracy < 0.00000414 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24.3 secs total energy = -342.48258382 Ry Harris-Foulkes estimate = -342.48258387 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 3.6 total cpu time spent up to now is 28.0 secs total energy = -342.48258388 Ry Harris-Foulkes estimate = -342.48258391 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 2.3 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -55.5643 -55.5643 -55.4728 -55.4728 -27.5663 -27.5663 -27.3121 -27.3121 -26.6431 -26.6431 -26.3977 -26.3977 -26.3250 -26.3250 -26.3069 -26.3069 8.6044 8.6044 12.1678 12.1678 15.2165 15.2165 15.2433 15.2433 15.2810 15.2810 15.6156 15.6156 15.6849 15.6849 16.1105 16.1105 16.1465 16.1465 16.1700 16.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0430 0.0430 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1026 ( 2316 PWs) bands (ev): -55.5639 -55.5639 -55.4784 -55.4784 -27.5464 -27.5464 -27.3272 -27.3272 -26.6243 -26.6243 -26.3929 -26.3929 -26.3342 -26.3342 -26.3311 -26.3311 8.8493 8.8493 12.0672 12.0672 15.1304 15.1304 15.1554 15.1554 15.2129 15.2129 15.5154 15.5154 15.5776 15.5776 15.6050 15.6050 16.2939 16.2939 16.3208 16.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.4220 0.4220 0.0889 0.0889 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2051 ( 2316 PWs) bands (ev): -55.5424 -55.5424 -55.4993 -55.4993 -27.4949 -27.4949 -27.3673 -27.3673 -26.5714 -26.5714 -26.4026 -26.4026 -26.3798 -26.3798 -26.3434 -26.3434 9.5525 9.5525 11.5561 11.5561 14.8326 14.8326 14.8895 14.8895 15.1045 15.1045 15.1547 15.1547 15.3350 15.3350 15.3907 15.3907 16.6980 16.6980 16.7185 16.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3077 ( 2316 PWs) bands (ev): -55.5208 -55.5208 -55.5208 -55.5208 -27.4281 -27.4281 -27.4281 -27.4281 -26.4907 -26.4907 -26.4907 -26.4907 -26.3618 -26.3618 -26.3618 -26.3618 10.5711 10.5711 10.5711 10.5711 14.6873 14.6873 14.6873 14.6873 15.1654 15.1654 15.1654 15.1654 15.2157 15.2157 15.2157 15.2157 17.0631 17.0631 17.0631 17.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 2293 PWs) bands (ev): -55.5602 -55.5602 -55.4659 -55.4659 -27.5665 -27.5665 -27.3277 -27.3277 -26.6462 -26.6462 -26.4151 -26.4151 -26.3481 -26.3481 -26.3152 -26.3152 8.8615 8.8615 12.3566 12.3566 14.9300 14.9300 15.4128 15.4128 15.4316 15.4316 15.4811 15.4811 15.5687 15.5687 15.7895 15.7895 16.0134 16.0134 16.0632 16.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.5833 0.5833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1026 ( 2294 PWs) bands (ev): -55.5531 -55.5531 -55.4728 -55.4728 -27.5482 -27.5482 -27.3412 -27.3412 -26.6281 -26.6281 -26.4102 -26.4102 -26.3614 -26.3614 -26.3313 -26.3313 9.1028 9.1028 12.2670 12.2670 14.9318 14.9318 14.9886 14.9886 15.2648 15.2648 15.3400 15.3400 15.6142 15.6142 15.7028 15.7028 16.2447 16.2447 16.2791 16.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0472 0.0472 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2051 ( 2317 PWs) bands (ev): -55.5384 -55.5384 -55.4944 -55.4944 -27.5005 -27.5005 -27.3806 -27.3806 -26.5769 -26.5769 -26.4197 -26.4197 -26.3953 -26.3953 -26.3543 -26.3543 9.7897 9.7897 11.7706 11.7706 14.5126 14.5126 14.8724 14.8724 14.9978 14.9978 15.2583 15.2583 15.4103 15.4103 15.4977 15.4977 16.6581 16.6581 16.6991 16.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3077 ( 2312 PWs) bands (ev): -55.5156 -55.5156 -55.5156 -55.5156 -27.4380 -27.4380 -27.4380 -27.4380 -26.5001 -26.5001 -26.5001 -26.5001 -26.3760 -26.3760 -26.3760 -26.3760 10.7911 10.7911 10.7911 10.7911 14.5503 14.5503 14.5503 14.5503 15.1571 15.1571 15.1571 15.1571 15.3213 15.3213 15.3213 15.3213 17.0486 17.0486 17.0486 17.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 2293 PWs) bands (ev): -55.5404 -55.5404 -55.4603 -55.4603 -27.5700 -27.5700 -27.3707 -27.3707 -26.6553 -26.6553 -26.4604 -26.4604 -26.4115 -26.4115 -26.3329 -26.3329 9.5964 9.5964 12.8076 12.8076 14.4829 14.4829 14.5350 14.5350 15.2861 15.2861 15.7616 15.7616 15.8488 15.8488 15.8559 15.8559 15.9224 15.9224 16.1842 16.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1026 ( 2306 PWs) bands (ev): -55.5381 -55.5381 -55.4668 -55.4668 -27.5558 -27.5558 -27.3834 -27.3834 -26.6391 -26.6391 -26.4548 -26.4548 -26.4253 -26.4253 -26.3455 -26.3455 9.8168 9.8168 12.7603 12.7603 14.2198 14.2198 14.5768 14.5768 15.1833 15.1833 15.5611 15.5611 15.6072 15.6072 16.0177 16.0177 16.2266 16.2266 16.2897 16.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7100 0.7100 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2051 ( 2294 PWs) bands (ev): -55.5211 -55.5211 -55.4796 -55.4796 -27.5170 -27.5170 -27.4174 -27.4174 -26.5934 -26.5934 -26.4705 -26.4705 -26.4319 -26.4319 -26.3736 -26.3736 10.4478 10.4478 12.3076 12.3076 14.0310 14.0310 14.6749 14.6749 14.8429 14.8429 15.3518 15.3518 15.5644 15.5644 15.8534 15.8534 16.6222 16.6222 16.7778 16.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6576 0.6576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3077 ( 2298 PWs) bands (ev): -55.5011 -55.5011 -55.5011 -55.5011 -27.4663 -27.4663 -27.4663 -27.4663 -26.5311 -26.5311 -26.5311 -26.5311 -26.4054 -26.4054 -26.4054 -26.4054 11.3704 11.3704 11.3704 11.3704 14.2964 14.2964 14.2964 14.2964 15.0425 15.0425 15.0425 15.0425 15.6604 15.6604 15.6604 15.6604 17.0273 17.0273 17.0273 17.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 2281 PWs) bands (ev): -55.5139 -55.5139 -55.4501 -55.4501 -27.5782 -27.5782 -27.4329 -27.4329 -26.6644 -26.6644 -26.5083 -26.5083 -26.4933 -26.4933 -26.3578 -26.3578 10.6724 10.6724 13.1055 13.1055 13.7315 13.7315 14.2947 14.2947 15.1698 15.1698 15.4996 15.4996 15.5894 15.5894 16.4868 16.4868 16.5139 16.5139 16.7560 16.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.2351 0.2351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1026 ( 2290 PWs) bands (ev): -55.5121 -55.5121 -55.4548 -55.4548 -27.5693 -27.5693 -27.4434 -27.4434 -26.6527 -26.6527 -26.5124 -26.5124 -26.4919 -26.4919 -26.3670 -26.3670 10.8422 10.8422 13.1131 13.1131 13.6184 13.6184 14.3541 14.3541 15.0113 15.0113 15.5482 15.5482 15.6010 15.6010 16.5351 16.5351 16.6038 16.6038 16.6879 16.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8638 0.8638 0.1157 0.1157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2051 ( 2291 PWs) bands (ev): -55.4989 -55.4989 -55.4680 -55.4680 -27.5443 -27.5443 -27.4709 -27.4709 -26.6222 -26.6222 -26.5412 -26.5412 -26.4669 -26.4669 -26.3920 -26.3920 11.3197 11.3197 12.7220 12.7220 13.7228 13.7228 14.4006 14.4006 14.8632 14.8632 15.4269 15.4269 15.7452 15.7452 16.3410 16.3410 16.8243 16.8243 16.9827 16.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3077 ( 2302 PWs) bands (ev): -55.4851 -55.4851 -55.4851 -55.4851 -27.5085 -27.5085 -27.5085 -27.5085 -26.5818 -26.5818 -26.5818 -26.5818 -26.4296 -26.4296 -26.4296 -26.4296 12.0066 12.0066 12.0066 12.0066 14.0941 14.0941 14.0941 14.0941 15.0936 15.0936 15.0936 15.0936 16.0251 16.0251 16.0251 16.0251 17.1048 17.1048 17.1048 17.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 2288 PWs) bands (ev): -55.4913 -55.4913 -55.4456 -55.4456 -27.5884 -27.5884 -27.4986 -27.4986 -26.6693 -26.6693 -26.5710 -26.5710 -26.5380 -26.5380 -26.3854 -26.3854 11.7731 11.7731 12.9509 12.9509 13.2237 13.2237 14.3420 14.3420 15.2546 15.2546 15.3512 15.3512 15.4074 15.4074 17.1593 17.1593 17.3182 17.3182 17.3647 17.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1026 ( 2284 PWs) bands (ev): -55.4882 -55.4882 -55.4471 -55.4471 -27.5845 -27.5845 -27.5064 -27.5064 -26.6644 -26.6644 -26.5839 -26.5839 -26.5200 -26.5200 -26.3907 -26.3907 11.8142 11.8142 12.9251 12.9251 13.3501 13.3501 14.1970 14.1970 15.2960 15.2960 15.3844 15.3844 15.6918 15.6918 17.1634 17.1634 17.2042 17.2042 17.2897 17.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2051 ( 2290 PWs) bands (ev): -55.4809 -55.4809 -55.4559 -55.4559 -27.5725 -27.5725 -27.5268 -27.5268 -26.6517 -26.6517 -26.6074 -26.6074 -26.4831 -26.4831 -26.4090 -26.4090 11.9776 11.9776 12.6916 12.6916 13.6038 13.6038 14.1411 14.1411 15.3477 15.3477 15.7051 15.7051 15.9935 15.9935 16.7512 16.7512 17.2755 17.2755 17.3177 17.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3077 ( 2294 PWs) bands (ev): -55.4690 -55.4690 -55.4690 -55.4690 -27.5517 -27.5517 -27.5517 -27.5517 -26.6317 -26.6317 -26.6317 -26.6317 -26.4421 -26.4421 -26.4421 -26.4421 12.2971 12.2971 12.2971 12.2971 13.9371 13.9371 13.9371 13.9371 15.7356 15.7356 15.7356 15.7356 16.1962 16.1962 16.1962 16.1962 17.3950 17.3950 17.3950 17.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 2292 PWs) bands (ev): -55.4780 -55.4780 -55.4424 -55.4424 -27.5906 -27.5906 -27.5465 -27.5465 -26.6641 -26.6641 -26.6241 -26.6241 -26.5475 -26.5475 -26.4053 -26.4053 12.4345 12.4345 12.7183 12.7183 12.9721 12.9721 14.5763 14.5763 15.1280 15.1280 15.2188 15.2188 15.6221 15.6221 17.5517 17.5517 17.7065 17.7065 17.7470 17.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0270 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1026 ( 2290 PWs) bands (ev): -55.4747 -55.4747 -55.4446 -55.4446 -27.5911 -27.5911 -27.5514 -27.5514 -26.6649 -26.6649 -26.6347 -26.6347 -26.5270 -26.5270 -26.4081 -26.4081 12.2565 12.2565 12.7031 12.7031 13.3835 13.3835 14.0437 14.0437 15.2634 15.2634 15.5855 15.5855 15.9654 15.9654 17.4354 17.4354 17.6028 17.6028 17.7493 17.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2905 0.2905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2051 ( 2301 PWs) bands (ev): -55.4701 -55.4701 -55.4527 -55.4527 -27.5892 -27.5892 -27.5649 -27.5649 -26.6659 -26.6659 -26.6505 -26.6505 -26.4869 -26.4869 -26.4206 -26.4206 12.1637 12.1637 12.6111 12.6111 13.6351 13.6351 13.9146 13.9146 15.6360 15.6360 15.7336 15.7336 16.8807 16.8807 16.9339 16.9339 17.6230 17.6230 17.7029 17.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3077 ( 2296 PWs) bands (ev): -55.4605 -55.4605 -55.4605 -55.4605 -27.5798 -27.5798 -27.5798 -27.5798 -26.6614 -26.6614 -26.6614 -26.6614 -26.4472 -26.4472 -26.4472 -26.4472 12.3235 12.3235 12.3235 12.3235 13.8275 13.8275 13.8275 13.8275 16.2271 16.2271 16.2271 16.2271 16.4592 16.4592 16.4592 16.4592 17.6743 17.6743 17.6743 17.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 2289 PWs) bands (ev): -55.5456 -55.5456 -55.4617 -55.4617 -27.5685 -27.5685 -27.3566 -27.3566 -26.6524 -26.6524 -26.4472 -26.4472 -26.3905 -26.3905 -26.3279 -26.3279 9.3593 9.3593 12.6868 12.6868 14.6214 14.6214 14.7343 14.7343 15.3903 15.3903 15.6812 15.6812 15.7298 15.7298 15.7444 15.7444 16.0406 16.0406 16.1042 16.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1026 ( 2300 PWs) bands (ev): -55.5418 -55.5418 -55.4689 -55.4689 -27.5531 -27.5531 -27.3696 -27.3696 -26.6355 -26.6355 -26.4420 -26.4420 -26.4047 -26.4047 -26.3413 -26.3413 9.5876 9.5876 12.6237 12.6237 14.4233 14.4233 14.6552 14.6552 15.2821 15.2821 15.4654 15.4654 15.5841 15.5841 15.8982 15.8982 16.2483 16.2483 16.2648 16.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3114 0.3114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2051 ( 2309 PWs) bands (ev): -55.5285 -55.5285 -55.4850 -55.4850 -27.5116 -27.5116 -27.4057 -27.4057 -26.5879 -26.5879 -26.4535 -26.4535 -26.4219 -26.4219 -26.3695 -26.3695 10.2403 10.2403 12.1538 12.1538 14.1493 14.1493 14.7497 14.7497 14.8543 14.8543 15.3357 15.3357 15.4957 15.4957 15.7365 15.7365 16.6344 16.6344 16.7324 16.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3077 ( 2306 PWs) bands (ev): -55.5063 -55.5063 -55.5063 -55.5063 -27.4576 -27.4576 -27.4566 -27.4566 -26.5247 -26.5247 -26.5156 -26.5156 -26.4022 -26.4022 -26.3941 -26.3941 11.1953 11.1953 11.1956 11.1956 14.3650 14.3650 14.3668 14.3668 15.0478 15.0478 15.0489 15.0489 15.5637 15.5637 15.5694 15.5694 17.0254 17.0254 17.0262 17.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6694 0.6694 0.5720 0.5720 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 2287 PWs) bands (ev): -55.5236 -55.5236 -55.4541 -55.4541 -27.5746 -27.5746 -27.4090 -27.4090 -26.6598 -26.6598 -26.4963 -26.4963 -26.4601 -26.4601 -26.3520 -26.3520 10.2768 10.2768 13.1309 13.1309 14.0050 14.0050 14.2355 14.2355 15.2128 15.2128 15.3917 15.3917 15.8566 15.8566 16.0506 16.0506 16.3224 16.3224 16.6821 16.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1026 ( 2283 PWs) bands (ev): -55.5175 -55.5175 -55.4586 -55.4586 -27.5635 -27.5635 -27.4198 -27.4198 -26.6461 -26.6461 -26.4915 -26.4915 -26.4695 -26.4695 -26.3613 -26.3613 10.4731 10.4731 13.1332 13.1332 13.8097 13.8097 14.2965 14.2965 15.1052 15.1052 15.3966 15.3966 15.7126 15.7126 16.1653 16.1653 16.5045 16.5045 16.6550 16.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2051 ( 2298 PWs) bands (ev): -55.5083 -55.5083 -55.4727 -55.4727 -27.5336 -27.5336 -27.4505 -27.4505 -26.6103 -26.6103 -26.5131 -26.5131 -26.4600 -26.4600 -26.3881 -26.3881 11.0282 11.0282 12.6906 12.6906 13.8108 13.8108 14.4310 14.4310 14.7968 14.7968 15.2296 15.2296 15.7104 15.7104 16.1439 16.1439 16.7923 16.7923 16.8988 16.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.3077 ( 2300 PWs) bands (ev): -55.4908 -55.4908 -55.4908 -55.4908 -27.4934 -27.4934 -27.4908 -27.4908 -26.5716 -26.5716 -26.5500 -26.5500 -26.4348 -26.4348 -26.4159 -26.4159 11.8377 11.8377 11.8388 11.8388 14.1793 14.1793 14.1829 14.1829 14.8998 14.8998 14.9000 14.9000 15.9128 15.9128 15.9248 15.9248 17.1011 17.1011 17.1037 17.1037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 2294 PWs) bands (ev): -55.5006 -55.5006 -55.4481 -55.4481 -27.5843 -27.5843 -27.4725 -27.4725 -26.6639 -26.6639 -26.5474 -26.5474 -26.5280 -26.5280 -26.3823 -26.3823 11.4103 11.4103 13.1831 13.1831 13.4393 13.4393 14.1320 14.1320 15.1442 15.1442 15.2802 15.2802 15.5783 15.5783 16.5921 16.5921 16.9877 16.9877 17.4059 17.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4095 0.4095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1026 ( 2289 PWs) bands (ev): -55.4965 -55.4965 -55.4505 -55.4505 -27.5783 -27.5783 -27.4813 -27.4813 -26.6574 -26.6574 -26.5561 -26.5561 -26.5168 -26.5168 -26.3876 -26.3876 11.5254 11.5254 13.1907 13.1907 13.4138 13.4138 14.1909 14.1909 15.0104 15.0104 15.4578 15.4578 15.5372 15.5372 16.6012 16.6012 17.0843 17.0843 17.2016 17.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9345 0.9345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2051 ( 2294 PWs) bands (ev): -55.4866 -55.4866 -55.4618 -55.4618 -27.5613 -27.5613 -27.5045 -27.5045 -26.6412 -26.6412 -26.5787 -26.5787 -26.4861 -26.4861 -26.4067 -26.4067 11.8517 11.8517 12.8433 12.8433 13.6675 13.6675 14.2885 14.2885 14.8949 14.8949 15.3732 15.3732 15.7458 15.7458 16.5243 16.5243 17.0925 17.0925 17.3181 17.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.3077 ( 2302 PWs) bands (ev): -55.4753 -55.4753 -55.4753 -55.4753 -27.5367 -27.5367 -27.5323 -27.5323 -26.6265 -26.6265 -26.5970 -26.5970 -26.4561 -26.4561 -26.4310 -26.4310 12.3263 12.3263 12.3281 12.3281 14.0558 14.0558 14.0595 14.0595 15.0849 15.0849 15.0877 15.0877 16.1067 16.1067 16.1254 16.1254 17.4147 17.4147 17.4154 17.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.0000 ( 2286 PWs) bands (ev): -55.4796 -55.4796 -55.4429 -55.4429 -27.5902 -27.5902 -27.5286 -27.5286 -26.6622 -26.6622 -26.6043 -26.6043 -26.5528 -26.5528 -26.4096 -26.4096 12.3330 12.3330 12.9428 12.9428 13.0944 13.0944 14.3021 14.3021 15.0411 15.0411 15.3115 15.3115 15.5568 15.5568 17.2506 17.2506 17.4897 17.4897 17.6673 17.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7712 0.7712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1026 ( 2290 PWs) bands (ev): -55.4769 -55.4769 -55.4466 -55.4466 -27.5891 -27.5891 -27.5348 -27.5348 -26.6644 -26.6644 -26.6148 -26.6148 -26.5329 -26.5329 -26.4120 -26.4120 12.2609 12.2609 12.9203 12.9203 13.3547 13.3547 14.0751 14.0751 15.1101 15.1101 15.5471 15.5471 15.6544 15.6544 17.1832 17.1832 17.4338 17.4338 17.5597 17.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8731 0.8731 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2051 ( 2294 PWs) bands (ev): -55.4711 -55.4711 -55.4536 -55.4536 -27.5832 -27.5832 -27.5508 -27.5508 -26.6676 -26.6676 -26.6291 -26.6291 -26.4942 -26.4942 -26.4229 -26.4229 12.2609 12.2609 12.7726 12.7726 13.6233 13.6233 14.0982 14.0982 15.1431 15.1431 15.7874 15.7874 16.0316 16.0316 16.7706 16.7706 17.3172 17.3172 17.7278 17.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3077 ( 2296 PWs) bands (ev): -55.4626 -55.4626 -55.4626 -55.4626 -27.5724 -27.5724 -27.5668 -27.5668 -26.6681 -26.6681 -26.6358 -26.6358 -26.4656 -26.4656 -26.4389 -26.4389 12.4563 12.4563 12.4584 12.4584 13.9426 13.9426 13.9454 13.9454 15.5728 15.5728 15.5808 15.5808 16.3161 16.3161 16.3348 16.3348 17.5916 17.5916 17.6009 17.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5098 0.5098 0.3661 0.3661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 2294 PWs) bands (ev): -55.4730 -55.4730 -55.4432 -55.4432 -27.5886 -27.5886 -27.5553 -27.5553 -26.6544 -26.6544 -26.6354 -26.6354 -26.5565 -26.5565 -26.4221 -26.4221 12.6980 12.6980 12.7589 12.7589 12.9717 12.9717 14.4815 14.4815 15.0471 15.0471 15.1689 15.1689 15.6746 15.6746 17.6102 17.6102 17.6223 17.6223 17.6778 17.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1026 ( 2292 PWs) bands (ev): -55.4704 -55.4704 -55.4451 -55.4451 -27.5898 -27.5898 -27.5597 -27.5597 -26.6613 -26.6613 -26.6434 -26.6434 -26.5345 -26.5345 -26.4228 -26.4228 12.4185 12.4185 12.8059 12.8059 13.4648 13.4648 13.9884 13.9884 15.0596 15.0596 15.7308 15.7308 15.7570 15.7570 17.3847 17.3847 17.6093 17.6093 17.6884 17.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2051 ( 2291 PWs) bands (ev): -55.4653 -55.4653 -55.4494 -55.4494 -27.5899 -27.5899 -27.5708 -27.5708 -26.6770 -26.6770 -26.6483 -26.6483 -26.4944 -26.4944 -26.4297 -26.4297 12.3106 12.3106 12.7450 12.7450 13.6857 13.6857 13.9755 13.9755 15.1348 15.1348 16.0635 16.0635 16.2354 16.2354 16.8919 16.8919 17.5804 17.5804 17.7609 17.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3077 ( 2294 PWs) bands (ev): -55.4579 -55.4579 -55.4579 -55.4579 -27.5863 -27.5863 -27.5802 -27.5802 -26.6835 -26.6835 -26.6501 -26.6501 -26.4686 -26.4686 -26.4413 -26.4413 12.4609 12.4609 12.4630 12.4630 13.8923 13.8923 13.8950 13.8950 15.7054 15.7054 15.7098 15.7098 16.5879 16.5879 16.5965 16.5965 17.5823 17.5823 17.5988 17.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 ( 2299 PWs) bands (ev): -55.5049 -55.5049 -55.4493 -55.4493 -27.5823 -27.5823 -27.4622 -27.4622 -26.6591 -26.6591 -26.5468 -26.5468 -26.5160 -26.5160 -26.3857 -26.3857 11.2874 11.2874 13.4723 13.4723 13.5624 13.5624 13.8322 13.8322 15.0405 15.0405 15.2522 15.2522 15.6999 15.6999 16.2710 16.2710 16.9741 16.9741 17.4254 17.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1026 ( 2288 PWs) bands (ev): -55.4987 -55.4987 -55.4516 -55.4516 -27.5754 -27.5754 -27.4710 -27.4710 -26.6523 -26.6523 -26.5464 -26.5464 -26.5148 -26.5148 -26.3904 -26.3904 11.4297 11.4297 13.4036 13.4036 13.5846 13.5846 13.9035 13.9035 15.0137 15.0137 15.2604 15.2604 15.5845 15.5845 16.3475 16.3475 17.1046 17.1046 17.1759 17.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3051 0.3051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2051 ( 2293 PWs) bands (ev): -55.4887 -55.4887 -55.4629 -55.4629 -27.5563 -27.5563 -27.4953 -27.4953 -26.6364 -26.6364 -26.5639 -26.5639 -26.4913 -26.4913 -26.4082 -26.4082 11.8278 11.8278 12.9761 12.9761 13.8537 13.8537 14.0960 14.0960 14.8221 14.8221 15.0442 15.0442 15.6538 15.6538 16.4151 16.4151 17.0782 17.0782 17.3355 17.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3077 ( 2306 PWs) bands (ev): -55.4779 -55.4779 -55.4779 -55.4779 -27.5304 -27.5304 -27.5243 -27.5243 -26.6238 -26.6238 -26.5800 -26.5800 -26.4664 -26.4664 -26.4286 -26.4286 12.3881 12.3881 12.3908 12.3908 14.1576 14.1576 14.1654 14.1654 14.7179 14.7179 14.7189 14.7189 16.0095 16.0095 16.0327 16.0327 17.4956 17.4956 17.4996 17.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 2306 PWs) bands (ev): -55.4852 -55.4852 -55.4462 -55.4462 -27.5885 -27.5885 -27.5152 -27.5152 -26.6521 -26.6521 -26.5961 -26.5961 -26.5582 -26.5582 -26.4243 -26.4243 12.3470 12.3470 13.2424 13.2424 13.3486 13.3486 13.8367 13.8367 14.8628 14.8628 15.4136 15.4136 15.4854 15.4854 16.6879 16.6879 17.4776 17.4776 17.5467 17.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1026 ( 2298 PWs) bands (ev): -55.4809 -55.4809 -55.4477 -55.4477 -27.5859 -27.5859 -27.5219 -27.5219 -26.6587 -26.6587 -26.5990 -26.5990 -26.5429 -26.5429 -26.4244 -26.4244 12.3819 12.3819 13.1908 13.1908 13.4524 13.4524 13.9462 13.9462 14.9052 14.9052 15.2745 15.2745 15.5339 15.5339 16.7131 16.7131 17.2827 17.2827 17.5892 17.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9478 0.9478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2051 ( 2287 PWs) bands (ev): -55.4716 -55.4716 -55.4532 -55.4532 -27.5771 -27.5771 -27.5390 -27.5390 -26.6678 -26.6678 -26.6080 -26.6080 -26.5088 -26.5088 -26.4296 -26.4296 12.5079 12.5079 12.9985 12.9985 13.7428 13.7428 14.2278 14.2278 14.7891 14.7891 15.0594 15.0594 15.7031 15.7031 16.5548 16.5548 17.1807 17.1807 17.7654 17.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3077 ( 2282 PWs) bands (ev): -55.4616 -55.4616 -55.4616 -55.4616 -27.5647 -27.5647 -27.5555 -27.5555 -26.6710 -26.6710 -26.6130 -26.6130 -26.4868 -26.4868 -26.4380 -26.4380 12.7299 12.7299 12.7337 12.7337 14.1401 14.1401 14.1477 14.1477 14.8237 14.8237 14.8294 14.8294 16.0281 16.0281 16.0590 16.0590 17.6690 17.6690 17.6713 17.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 2298 PWs) bands (ev): -55.4680 -55.4680 -55.4457 -55.4457 -27.5872 -27.5872 -27.5525 -27.5525 -26.6457 -26.6457 -26.6302 -26.6302 -26.5709 -26.5709 -26.4537 -26.4537 12.9533 12.9533 13.0817 13.0817 13.1359 13.1359 14.0771 14.0771 14.8727 14.8727 15.1387 15.1387 15.7262 15.7262 17.1959 17.1959 17.5322 17.5322 17.6112 17.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1026 ( 2292 PWs) bands (ev): -55.4658 -55.4658 -55.4460 -55.4460 -27.5878 -27.5878 -27.5572 -27.5572 -26.6657 -26.6657 -26.6311 -26.6311 -26.5471 -26.5471 -26.4498 -26.4498 12.7297 12.7297 13.1882 13.1882 13.4700 13.4700 13.9220 13.9220 14.8447 14.8447 15.2404 15.2404 15.7968 15.7968 17.1728 17.1728 17.2881 17.2881 17.6811 17.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2051 ( 2296 PWs) bands (ev): -55.4628 -55.4628 -55.4505 -55.4505 -27.5879 -27.5879 -27.5681 -27.5681 -26.6905 -26.6905 -26.6345 -26.6345 -26.5124 -26.5124 -26.4449 -26.4449 12.6722 12.6722 13.1133 13.1133 13.7085 13.7085 14.2205 14.2205 14.6071 14.6071 15.3089 15.3089 16.0131 16.0131 16.6632 16.6632 17.3208 17.3208 17.7518 17.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3077 ( 2288 PWs) bands (ev): -55.4553 -55.4553 -55.4553 -55.4553 -27.5860 -27.5860 -27.5750 -27.5750 -26.6997 -26.6997 -26.6361 -26.6361 -26.4960 -26.4960 -26.4435 -26.4435 12.8282 12.8282 12.8322 12.8322 14.0791 14.0791 14.0859 14.0859 14.9562 14.9562 14.9641 14.9641 16.2545 16.2545 16.2866 16.2866 17.5820 17.5820 17.5838 17.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.0000 ( 2295 PWs) bands (ev): -55.4662 -55.4662 -55.4451 -55.4451 -27.5866 -27.5866 -27.5493 -27.5493 -26.6383 -26.6383 -26.6315 -26.6315 -26.5714 -26.5714 -26.4733 -26.4733 13.1354 13.1354 13.1554 13.1554 13.5580 13.5580 13.6009 13.6009 14.7641 14.7641 15.1415 15.1415 15.7531 15.7531 16.9207 16.9207 17.4773 17.4773 17.6061 17.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.1026 ( 2295 PWs) bands (ev): -55.4653 -55.4653 -55.4461 -55.4461 -27.5868 -27.5868 -27.5543 -27.5543 -26.6675 -26.6675 -26.6232 -26.6232 -26.5519 -26.5519 -26.4659 -26.4659 13.1356 13.1356 13.1440 13.1440 13.5873 13.5873 13.7741 13.7741 14.8398 14.8398 14.9643 14.9643 15.7472 15.7472 16.9569 16.9569 17.2007 17.2007 17.6824 17.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.2051 ( 2284 PWs) bands (ev): -55.4588 -55.4588 -55.4494 -55.4494 -27.5863 -27.5863 -27.5649 -27.5649 -26.6954 -26.6954 -26.6259 -26.6259 -26.5225 -26.5225 -26.4517 -26.4517 13.1230 13.1230 13.1340 13.1340 13.7801 13.7801 14.1706 14.1706 14.5785 14.5785 14.8614 14.8614 15.7978 15.7978 16.5439 16.5439 17.2602 17.2602 17.7536 17.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.3077 ( 2286 PWs) bands (ev): -55.4545 -55.4545 -55.4545 -55.4545 -27.5847 -27.5847 -27.5718 -27.5718 -26.7058 -26.7058 -26.6284 -26.6284 -26.5102 -26.5102 -26.4457 -26.4457 13.1197 13.1197 13.1247 13.1247 14.1339 14.1339 14.1417 14.1417 14.6011 14.6011 14.6130 14.6130 16.0198 16.0198 16.0617 16.0617 17.5972 17.5972 17.6040 17.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.0000 ( 2292 PWs) bands (ev): -55.4569 -55.4569 -55.4473 -55.4473 -27.5803 -27.5803 -27.5671 -27.5671 -26.6457 -26.6457 -26.6362 -26.6362 -26.5605 -26.5605 -26.5040 -26.5040 13.1378 13.1378 13.3640 13.3640 13.4608 13.4608 13.7839 13.7839 14.8145 14.8145 14.9430 14.9430 15.8908 15.8908 17.1989 17.1989 17.4291 17.4291 17.4522 17.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.1026 ( 2297 PWs) bands (ev): -55.4571 -55.4571 -55.4490 -55.4490 -27.5824 -27.5824 -27.5707 -27.5707 -26.6756 -26.6756 -26.6304 -26.6304 -26.5448 -26.5448 -26.4900 -26.4900 13.1202 13.1202 13.5301 13.5301 13.5421 13.5421 13.7249 13.7249 14.7623 14.7623 14.8850 14.8850 15.8855 15.8855 17.1393 17.1393 17.2410 17.2410 17.4919 17.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.2051 ( 2288 PWs) bands (ev): -55.4548 -55.4548 -55.4490 -55.4490 -27.5879 -27.5879 -27.5757 -27.5757 -26.7073 -26.7073 -26.6330 -26.6330 -26.5256 -26.5256 -26.4616 -26.4616 13.1818 13.1818 13.5479 13.5479 13.7730 13.7730 13.8561 13.8561 14.6162 14.6162 14.7597 14.7597 15.9231 15.9231 16.5576 16.5576 17.3702 17.3702 17.5577 17.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.3077 ( 2286 PWs) bands (ev): -55.4516 -55.4516 -55.4516 -55.4516 -27.5916 -27.5916 -27.5773 -27.5773 -26.7191 -26.7191 -26.6352 -26.6352 -26.5183 -26.5183 -26.4487 -26.4487 13.3404 13.3404 13.3455 13.3455 13.9904 13.9904 13.9973 13.9973 14.5743 14.5743 14.5895 14.5895 16.0838 16.0838 16.1311 16.1311 17.5035 17.5035 17.5135 17.5135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.5733 ev ! total energy = -342.48258390 Ry Harris-Foulkes estimate = -342.48258390 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -133.30702288 Ry hartree contribution = 78.32295711 Ry xc contribution = -39.30632446 Ry ewald contribution = -248.19185444 Ry smearing contrib. (-TS) = -0.00033923 Ry convergence has been achieved in 9 iterations Writing output data file Cr.save init_run : 0.85s CPU 1.18s WALL ( 1 calls) electrons : 26.19s CPU 29.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.97s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.79s CPU 26.61s WALL ( 9 calls) sum_band : 2.36s CPU 2.43s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.01s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 1216 calls) cegterg : 23.01s CPU 23.51s WALL ( 576 calls) Called by sum_band: Called by *egterg: h_psi : 14.51s CPU 14.83s WALL ( 2382 calls) g_psi : 0.06s CPU 0.03s WALL ( 1742 calls) cdiaghg : 7.69s CPU 7.77s WALL ( 2318 calls) cegterg:over : 0.52s CPU 0.59s WALL ( 1742 calls) cegterg:upda : 0.39s CPU 0.40s WALL ( 1742 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 576 calls) cdiaghg:chol : 0.39s CPU 0.40s WALL ( 2318 calls) cdiaghg:inve : 0.15s CPU 0.17s WALL ( 2318 calls) cdiaghg:para : 0.54s CPU 0.49s WALL ( 4636 calls) Called by h_psi: h_psi:vloc : 13.14s CPU 13.43s WALL ( 2382 calls) h_psi:vnl : 1.34s CPU 1.39s WALL ( 2382 calls) add_vuspsi : 0.75s CPU 0.74s WALL ( 2382 calls) General routines calbec : 0.58s CPU 0.65s WALL ( 2382 calls) fft : 0.02s CPU 0.02s WALL ( 166 calls) fftw : 14.68s CPU 15.02s WALL ( 275848 calls) Parallel routines fft_scatter : 6.15s CPU 6.47s WALL ( 276014 calls) PWSCF : 28.67s CPU 37.02s WALL This run was terminated on: 17:34:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=