Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 56 56 15 2334 2334 335 Max 57 57 16 2338 2338 342 Sum 2017 2017 559 84063 84063 12171 bravais-lattice index = 14 lattice parameter (alat) = 8.4221 a.u. unit-cell volume = 594.9784 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.422131 celldm(2)= 1.000000 celldm(3)= 1.150018 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 1.150018 ) 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 0.869552 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5750090 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5750090 ) 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 ) ( -0.5750090 ) 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 ) ( -0.5750090 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5750090 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5750090 ) 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 ) ( 0.5750090 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5750090 ) 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 ) ( 0.5750090 ) 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 ) ( 0.5750090 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5750090 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5750090 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1739103), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3478207), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1739103), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3478207), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1739103), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3478207), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1739103), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3478207), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1739103), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3478207), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1739103), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3478207), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1739103), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3478207), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1739103), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3478207), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 84063 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 616, 68) NL pseudopotentials 0.79 Mb ( 308, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2336) G-vector shells 0.01 Mb ( 1085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 616, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.98148, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 11.1 secs total energy = -278.61262578 Ry Harris-Foulkes estimate = -279.91219302 Ry estimated scf accuracy < 1.81424808 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.0 secs total energy = -279.04733809 Ry Harris-Foulkes estimate = -280.04006347 Ry estimated scf accuracy < 2.10084536 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.8 total cpu time spent up to now is 24.0 secs total energy = -279.23975534 Ry Harris-Foulkes estimate = -279.30145891 Ry estimated scf accuracy < 0.14595205 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 4.4 total cpu time spent up to now is 32.6 secs total energy = -279.45826784 Ry Harris-Foulkes estimate = -279.50777319 Ry estimated scf accuracy < 0.13971283 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -279.44312652 Ry Harris-Foulkes estimate = -279.46500691 Ry estimated scf accuracy < 0.03778057 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44.8 secs total energy = -279.46690850 Ry Harris-Foulkes estimate = -279.47547997 Ry estimated scf accuracy < 0.02523954 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 49.2 secs total energy = -279.46505363 Ry Harris-Foulkes estimate = -279.46797186 Ry estimated scf accuracy < 0.00747776 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 3.0 total cpu time spent up to now is 56.3 secs total energy = -279.46827701 Ry Harris-Foulkes estimate = -279.46852826 Ry estimated scf accuracy < 0.00041325 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-07, avg # of iterations = 4.6 total cpu time spent up to now is 62.7 secs total energy = -279.46842074 Ry Harris-Foulkes estimate = -279.46841307 Ry estimated scf accuracy < 0.00003998 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 3.5 total cpu time spent up to now is 68.9 secs total energy = -279.46839616 Ry Harris-Foulkes estimate = -279.46845542 Ry estimated scf accuracy < 0.00012776 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 4.2 total cpu time spent up to now is 76.2 secs total energy = -279.46841574 Ry Harris-Foulkes estimate = -279.46841610 Ry estimated scf accuracy < 0.00000148 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 81.8 secs total energy = -279.46841690 Ry Harris-Foulkes estimate = -279.46841681 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 3.2 total cpu time spent up to now is 87.5 secs total energy = -279.46841723 Ry Harris-Foulkes estimate = -279.46841697 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 3.5 total cpu time spent up to now is 93.1 secs total energy = -279.46841751 Ry Harris-Foulkes estimate = -279.46841728 Ry estimated scf accuracy < 0.00000149 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 99.2 secs total energy = -279.46841666 Ry Harris-Foulkes estimate = -279.46841757 Ry estimated scf accuracy < 0.00000269 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 106.6 secs total energy = -279.46841675 Ry Harris-Foulkes estimate = -279.46841687 Ry estimated scf accuracy < 0.00000030 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 1.2 total cpu time spent up to now is 111.1 secs total energy = -279.46841674 Ry Harris-Foulkes estimate = -279.46841677 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-11, avg # of iterations = 3.2 total cpu time spent up to now is 117.9 secs total energy = -279.46841680 Ry Harris-Foulkes estimate = -279.46841680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 122.3 secs total energy = -279.46841679 Ry Harris-Foulkes estimate = -279.46841680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 126.8 secs total energy = -279.46841679 Ry Harris-Foulkes estimate = -279.46841679 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 133.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10537 PWs) bands (ev): -37.6622 -37.6622 -37.6103 -37.6103 -37.5924 -37.5924 -37.5512 -37.5512 -17.0521 -17.0521 -16.2837 -16.2837 -13.4386 -13.4386 -13.4381 -13.4381 -13.1173 -13.1173 -13.1168 -13.1168 -3.4503 -3.4503 -3.0022 -3.0022 -2.5951 -2.5951 -1.4798 -1.4798 -1.4699 -1.4699 -0.7643 -0.7643 -0.7539 -0.7539 1.4964 1.4964 2.8783 2.8783 2.8784 2.8784 3.5758 3.5758 3.6378 3.6378 3.7108 3.7108 3.7116 3.7116 4.1425 4.1425 4.1645 4.1645 4.2761 4.2761 4.2991 4.2991 9.0603 9.0603 12.0848 12.0848 12.4172 12.4172 15.6601 15.6601 17.1305 17.1305 17.1308 17.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1739 ( 10495 PWs) bands (ev): -37.6572 -37.6572 -37.6152 -37.6152 -37.5885 -37.5885 -37.5552 -37.5552 -16.9861 -16.9861 -16.3656 -16.3656 -13.4085 -13.4085 -13.4080 -13.4080 -13.1486 -13.1486 -13.1481 -13.1481 -3.4122 -3.4122 -3.0561 -3.0561 -2.2642 -2.2642 -1.4361 -1.4361 -1.4262 -1.4262 -0.8600 -0.8600 -0.8497 -0.8497 0.9949 0.9949 2.9536 2.9536 2.9548 2.9548 3.5474 3.5474 3.5544 3.5544 3.5861 3.5861 3.6332 3.6332 4.3111 4.3111 4.3284 4.3284 4.3285 4.3285 4.3503 4.3503 9.2850 9.2850 11.5990 11.5990 13.0850 13.0850 15.5973 15.5973 17.0012 17.0022 17.0024 17.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3478 ( 10460 PWs) bands (ev): -37.6442 -37.6442 -37.6282 -37.6282 -37.5783 -37.5783 -37.5655 -37.5655 -16.8067 -16.8067 -16.5705 -16.5705 -13.3292 -13.3292 -13.3287 -13.3287 -13.2299 -13.2299 -13.2294 -13.2294 -3.3093 -3.3093 -3.1748 -3.1748 -1.3739 -1.3739 -1.2983 -1.2983 -1.2884 -1.2884 -1.0799 -1.0799 -1.0698 -1.0698 -0.1550 -0.1550 3.1267 3.1267 3.1305 3.1305 3.3278 3.3278 3.3336 3.3336 3.6013 3.6013 3.6200 3.6200 4.4389 4.4389 4.4579 4.4579 4.4672 4.4672 4.4838 4.4838 9.9052 9.9052 10.7628 10.7628 14.2568 14.2568 15.2106 15.2106 16.6070 16.7214 16.7219 16.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.0000 ( 10513 PWs) bands (ev): -37.6590 -37.6590 -37.6077 -37.6077 -37.5955 -37.5955 -37.5538 -37.5538 -17.0232 -17.0232 -16.2491 -16.2491 -13.5077 -13.5077 -13.4675 -13.4675 -13.1635 -13.1635 -13.1254 -13.1254 -3.3232 -3.3232 -2.9104 -2.9104 -2.5648 -2.5648 -1.4682 -1.4682 -1.3072 -1.3072 -0.8371 -0.8371 -0.6733 -0.6733 1.5102 1.5102 2.6580 2.6580 2.7416 2.7416 3.5712 3.5712 3.6781 3.6781 3.8201 3.8201 3.8491 3.8491 3.8505 3.8505 3.9379 3.9379 4.3064 4.3064 4.3163 4.3163 9.1706 9.1706 11.9991 11.9991 12.5746 12.5746 16.0277 16.0277 16.6832 16.6832 16.9026 16.9026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.1739 ( 10528 PWs) bands (ev): -37.6541 -37.6541 -37.6126 -37.6126 -37.5915 -37.5915 -37.5578 -37.5578 -16.9567 -16.9567 -16.3317 -16.3317 -13.4757 -13.4757 -13.4357 -13.4357 -13.1972 -13.1972 -13.1588 -13.1588 -3.2877 -3.2877 -2.9620 -2.9620 -2.2330 -2.2330 -1.4294 -1.4294 -1.2679 -1.2679 -0.9200 -0.9200 -0.7593 -0.7593 1.0174 1.0174 2.7459 2.7459 2.8292 2.8292 3.4900 3.4900 3.5094 3.5094 3.6893 3.6893 3.7509 3.7509 4.0072 4.0072 4.1394 4.1394 4.3727 4.3727 4.4291 4.4291 9.3744 9.3744 11.5294 11.5294 13.2493 13.2493 15.9447 15.9447 16.6126 16.6126 16.7859 16.7859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.3478 ( 10519 PWs) bands (ev): -37.6413 -37.6413 -37.6255 -37.6255 -37.5811 -37.5811 -37.5682 -37.5682 -16.7761 -16.7761 -16.5381 -16.5381 -13.3911 -13.3911 -13.3515 -13.3515 -13.2847 -13.2847 -13.2457 -13.2457 -3.1926 -3.1926 -3.0699 -3.0699 -1.3636 -1.3636 -1.3074 -1.3074 -1.1323 -1.1323 -1.1064 -1.1064 -0.9594 -0.9594 -0.1190 -0.1190 2.9528 2.9528 3.0353 3.0353 3.2109 3.2109 3.2770 3.2770 3.7046 3.7046 3.7192 3.7192 4.1681 4.1681 4.2619 4.2619 4.4800 4.4800 4.5321 4.5321 9.9384 9.9384 10.7292 10.7292 14.4696 14.4696 15.4949 15.4949 16.5866 16.5867 16.6785 16.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.0000 ( 10496 PWs) bands (ev): -37.6507 -37.6507 -37.6036 -37.6036 -37.6006 -37.6006 -37.5607 -37.5607 -16.9551 -16.9551 -16.1671 -16.1671 -13.6621 -13.6621 -13.5292 -13.5292 -13.2759 -13.2759 -13.1466 -13.1466 -3.0367 -3.0367 -2.6686 -2.6686 -2.4934 -2.4934 -1.3683 -1.3683 -1.0465 -1.0465 -0.8334 -0.8334 -0.5311 -0.5311 1.5330 1.5330 2.2746 2.2746 2.5432 2.5432 3.0600 3.0600 3.2059 3.2059 3.4711 3.4711 3.5979 3.5979 3.9597 3.9597 4.0547 4.0547 4.5277 4.5277 4.8008 4.8008 9.4046 9.4046 11.8495 11.8495 12.8839 12.8839 15.9135 15.9135 16.5830 16.5830 16.8159 16.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.1739 ( 10511 PWs) bands (ev): -37.6459 -37.6459 -37.6054 -37.6054 -37.5995 -37.5995 -37.5649 -37.5649 -16.8874 -16.8874 -16.2512 -16.2512 -13.6267 -13.6267 -13.4940 -13.4940 -13.3142 -13.3142 -13.1843 -13.1843 -3.0061 -3.0061 -2.7225 -2.7225 -2.1578 -2.1578 -1.3425 -1.3425 -1.0591 -1.0591 -0.8446 -0.8446 -0.5868 -0.5868 1.0658 1.0658 2.3394 2.3394 2.6193 2.6193 3.0679 3.0679 3.1859 3.1859 3.3729 3.3729 3.6397 3.6397 3.9606 3.9606 4.0491 4.0491 4.5808 4.5808 4.8131 4.8131 9.5606 9.5606 11.4039 11.4039 13.5738 13.5738 16.0183 16.0183 16.6467 16.6467 16.6941 16.6941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.3478 ( 10500 PWs) bands (ev): -37.6334 -37.6334 -37.6180 -37.6180 -37.5888 -37.5888 -37.5756 -37.5756 -16.7035 -16.7035 -16.4613 -16.4613 -13.5329 -13.5329 -13.4174 -13.4174 -13.3962 -13.3962 -13.2818 -13.2818 -2.9234 -2.9234 -2.8166 -2.8166 -1.3305 -1.3305 -1.2660 -1.2660 -1.1033 -1.1033 -0.7875 -0.7875 -0.7250 -0.7250 -0.0291 -0.0291 2.5142 2.5142 2.7394 2.7394 2.8787 2.8787 3.0991 3.0991 3.5601 3.5601 3.7458 3.7458 3.9100 3.9100 3.9266 3.9266 4.6906 4.6906 4.7888 4.7888 10.0070 10.0070 10.6721 10.6721 14.8697 14.8697 16.0150 16.0150 16.4336 16.4336 16.8282 16.8282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.0000 ( 10514 PWs) bands (ev): -37.6407 -37.6407 -37.6134 -37.6134 -37.5923 -37.5923 -37.5691 -37.5691 -16.8966 -16.8966 -16.0962 -16.0962 -13.7865 -13.7865 -13.5743 -13.5743 -13.3754 -13.3754 -13.1648 -13.1648 -2.8241 -2.8241 -2.4507 -2.4507 -2.4327 -2.4327 -1.0642 -1.0642 -1.0105 -1.0105 -0.5983 -0.5983 -0.5604 -0.5604 1.5402 1.5402 2.0150 2.0150 2.4034 2.4034 2.4432 2.4432 2.7496 2.7496 3.2302 3.2302 3.3968 3.3968 4.0287 4.0287 4.1647 4.1647 4.7929 4.7929 5.2546 5.2546 9.5794 9.5794 11.7653 11.7653 13.0949 13.0949 15.3724 15.3724 16.4655 16.4655 16.8097 16.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.1739 ( 10487 PWs) bands (ev): -37.6361 -37.6361 -37.6091 -37.6091 -37.5969 -37.5969 -37.5733 -37.5733 -16.8279 -16.8279 -16.1817 -16.1817 -13.7492 -13.7492 -13.5369 -13.5369 -13.4166 -13.4166 -13.2055 -13.2055 -2.7960 -2.7960 -2.5156 -2.5156 -2.0937 -2.0937 -1.0629 -1.0629 -1.0051 -1.0051 -0.6039 -0.6039 -0.5694 -0.5694 1.0978 1.0978 1.9800 1.9800 2.4861 2.4861 2.6250 2.6250 2.6746 2.6746 3.1292 3.1292 3.4800 3.4800 4.0189 4.0189 4.0561 4.0561 4.8497 4.8497 5.2149 5.2149 9.6957 9.6957 11.3308 11.3308 13.7904 13.7904 15.5829 15.5829 16.6535 16.6535 16.9317 16.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.3478 ( 10492 PWs) bands (ev): -37.6240 -37.6240 -37.6091 -37.6091 -37.5981 -37.5981 -37.5844 -37.5844 -16.6411 -16.6411 -16.3951 -16.3951 -13.6496 -13.6496 -13.5230 -13.5230 -13.4365 -13.4365 -13.3104 -13.3104 -2.7169 -2.7169 -2.6097 -2.6097 -1.3156 -1.3156 -1.0718 -1.0718 -0.9215 -0.9215 -0.6157 -0.6157 -0.5806 -0.5806 0.0379 0.0379 2.0742 2.0742 2.3227 2.3227 2.6741 2.6741 2.9041 2.9041 3.2042 3.2042 3.6847 3.6847 3.7319 3.7319 3.9167 3.9167 4.9718 4.9718 5.1083 5.1083 10.0560 10.0560 10.6413 10.6413 15.1100 15.1100 16.1178 16.1178 16.3823 16.3823 16.7511 16.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.0000 ( 10517 PWs) bands (ev): -37.6532 -37.6532 -37.6028 -37.6028 -37.6011 -37.6011 -37.5586 -37.5586 -16.9745 -16.9745 -16.1906 -16.1906 -13.6105 -13.6105 -13.5215 -13.5215 -13.2362 -13.2362 -13.1480 -13.1480 -3.1105 -3.1105 -2.7250 -2.7250 -2.5138 -2.5138 -1.4493 -1.4493 -1.0237 -1.0237 -0.9407 -0.9407 -0.5516 -0.5516 1.5291 1.5291 2.4105 2.4105 2.5392 2.5392 3.3213 3.3213 3.4065 3.4065 3.4377 3.4377 3.6839 3.6839 3.9728 3.9728 3.9753 3.9753 4.4546 4.4546 4.6550 4.6550 9.3340 9.3340 11.8941 11.8941 12.7907 12.7907 16.1456 16.1456 16.6365 16.6365 16.6376 16.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474 0.1739 ( 10512 PWs) bands (ev): -37.6484 -37.6484 -37.6076 -37.6076 -37.5971 -37.5971 -37.5627 -37.5627 -16.9072 -16.9072 -16.2742 -16.2742 -13.5760 -13.5760 -13.4870 -13.4870 -13.2733 -13.2733 -13.1849 -13.1849 -3.0787 -3.0787 -2.7777 -2.7777 -2.1782 -2.1782 -1.4177 -1.4177 -1.0073 -1.0073 -0.9908 -0.9908 -0.6158 -0.6158 1.0533 1.0533 2.4748 2.4748 2.6431 2.6431 3.2156 3.2156 3.3547 3.3547 3.4702 3.4702 3.6786 3.6786 3.9334 3.9334 4.0513 4.0513 4.5011 4.5011 4.6979 4.6979 9.5024 9.5024 11.4425 11.4425 13.4753 13.4753 16.2011 16.2011 16.5708 16.5708 16.5916 16.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474 0.3478 ( 10511 PWs) bands (ev): -37.6359 -37.6359 -37.6203 -37.6203 -37.5864 -37.5864 -37.5733 -37.5733 -16.7242 -16.7242 -16.4832 -16.4832 -13.4846 -13.4846 -13.3955 -13.3955 -13.3690 -13.3690 -13.2801 -13.2801 -2.9911 -2.9911 -2.8772 -2.8772 -1.3184 -1.3184 -1.3159 -1.3159 -1.1614 -1.1614 -0.8748 -0.8748 -0.7726 -0.7726 -0.0544 -0.0544 2.6547 2.6547 2.8862 2.8862 2.9152 2.9152 3.1542 3.1542 3.7438 3.7438 3.7576 3.7576 3.8498 3.8498 4.0115 4.0115 4.6109 4.6109 4.7067 4.7067 9.9827 9.9827 10.6871 10.6871 14.7567 14.7567 15.8783 15.8783 16.6267 16.6267 16.6595 16.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.0000 ( 10491 PWs) bands (ev): -37.6435 -37.6435 -37.6107 -37.6107 -37.5946 -37.5946 -37.5668 -37.5668 -16.9102 -16.9102 -16.1128 -16.1128 -13.7340 -13.7340 -13.5908 -13.5908 -13.3285 -13.3285 -13.1847 -13.1847 -2.8324 -2.8324 -2.4468 -2.4468 -2.4238 -2.4238 -1.3109 -1.3109 -0.9999 -0.9999 -0.7021 -0.7021 -0.5410 -0.5410 1.5486 1.5486 2.1278 2.1278 2.3670 2.3670 2.6614 2.6614 2.9129 2.9129 3.1472 3.1472 3.5009 3.5009 4.0671 4.0671 4.1300 4.1300 4.7389 4.7389 5.1540 5.1540 9.5027 9.5027 11.8239 11.8239 12.9799 12.9799 15.7251 15.7251 16.3279 16.3279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.1739 ( 10497 PWs) bands (ev): -37.6388 -37.6388 -37.6065 -37.6065 -37.5993 -37.5993 -37.5710 -37.5710 -16.8417 -16.8417 -16.1979 -16.1979 -13.6970 -13.6970 -13.5536 -13.5536 -13.3690 -13.3690 -13.2251 -13.2251 -2.8065 -2.8065 -2.4876 -2.4876 -2.0997 -2.0997 -1.2903 -1.2903 -1.0341 -1.0341 -0.6910 -0.6910 -0.5656 -0.5656 1.0957 1.0957 2.1326 2.1326 2.4488 2.4488 2.7447 2.7447 2.9069 2.9069 3.1173 3.1173 3.5095 3.5095 4.0374 4.0374 4.0585 4.0585 4.7893 4.7893 5.1276 5.1276 9.6249 9.6249 11.3835 11.3835 13.6657 13.6657 15.9189 15.9189 16.4394 16.4394 16.7964 16.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.3478 ( 10496 PWs) bands (ev): -37.6266 -37.6266 -37.6115 -37.6115 -37.5955 -37.5955 -37.5820 -37.5820 -16.6557 -16.6557 -16.4105 -16.4105 -13.5986 -13.5986 -13.4744 -13.4744 -13.4537 -13.4537 -13.3292 -13.3292 -2.7165 -2.7165 -2.5925 -2.5925 -1.2890 -1.2890 -1.2128 -1.2128 -1.0932 -1.0932 -0.6482 -0.6482 -0.6260 -0.6260 0.0253 0.0253 2.2417 2.2417 2.4773 2.4773 2.6789 2.6789 2.9301 2.9301 3.3507 3.3507 3.6674 3.6674 3.7977 3.7977 3.9008 3.9008 4.9070 4.9070 5.0389 5.0389 10.0181 10.0181 10.6550 10.6550 14.9850 14.9850 16.1386 16.1386 16.4892 16.4892 16.8954 16.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5774-0.0000 ( 10514 PWs) bands (ev): -37.6363 -37.6363 -37.6178 -37.6178 -37.5886 -37.5886 -37.5728 -37.5728 -16.8802 -16.8802 -16.0762 -16.0762 -13.7899 -13.7899 -13.6201 -13.6201 -13.3723 -13.3723 -13.2020 -13.2020 -2.7077 -2.7077 -2.4157 -2.4157 -2.2749 -2.2749 -1.0789 -1.0789 -0.9269 -0.9269 -0.7688 -0.7688 -0.5933 -0.5933 1.5591 1.5591 1.9955 1.9955 2.3178 2.3178 2.3495 2.3495 2.7823 2.7823 3.0076 3.0076 3.3485 3.3485 4.1012 4.1012 4.1844 4.1844 4.8859 4.8859 5.3903 5.3903 9.5656 9.5656 11.8123 11.8123 13.0342 13.0342 15.5128 15.5128 16.2477 16.2477 16.5727 16.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5774 0.1739 ( 10504 PWs) bands (ev): -37.6318 -37.6318 -37.6135 -37.6135 -37.5931 -37.5931 -37.5771 -37.5771 -16.8111 -16.8111 -16.1620 -16.1620 -13.7520 -13.7520 -13.5819 -13.5819 -13.4143 -13.4143 -13.2437 -13.2437 -2.6861 -2.6861 -2.3485 -2.3485 -2.0598 -2.0598 -1.0668 -1.0668 -0.9468 -0.9468 -0.7526 -0.7526 -0.6099 -0.6099 1.1139 1.1139 1.9637 1.9637 2.3772 2.3772 2.5169 2.5169 2.7550 2.7550 2.9773 2.9773 3.3820 3.3820 4.0626 4.0626 4.0707 4.0707 4.9390 4.9390 5.3420 5.3420 9.6672 9.6672 11.3728 11.3728 13.7157 13.7157 15.7478 15.7478 16.4406 16.4406 16.6968 16.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5774 0.3478 ( 10493 PWs) bands (ev): -37.6198 -37.6198 -37.6051 -37.6051 -37.6022 -37.6022 -37.5884 -37.5884 -16.6235 -16.6235 -16.3764 -16.3764 -13.6509 -13.6509 -13.5220 -13.5220 -13.4802 -13.4802 -13.3511 -13.3511 -2.5917 -2.5917 -2.4578 -2.4578 -1.2787 -1.2787 -1.0383 -1.0383 -0.9166 -0.9166 -0.7091 -0.7091 -0.6542 -0.6542 0.0467 0.0467 2.0639 2.0639 2.3132 2.3132 2.5592 2.5592 2.7952 2.7952 3.2017 3.2017 3.6068 3.6068 3.7226 3.7226 3.8941 3.8941 5.0653 5.0653 5.2172 5.2172 10.0282 10.0282 10.6467 10.6467 15.0382 15.0382 16.1738 16.1738 16.3698 16.3698 16.9915 16.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949-0.0000 ( 10498 PWs) bands (ev): -37.6334 -37.6334 -37.6206 -37.6206 -37.5861 -37.5861 -37.5752 -37.5752 -16.8730 -16.8730 -16.0675 -16.0675 -13.7532 -13.7532 -13.6803 -13.6803 -13.3321 -13.3321 -13.2573 -13.2573 -2.6022 -2.6022 -2.4084 -2.4084 -2.0895 -2.0895 -1.1989 -1.1989 -0.9321 -0.9321 -0.8486 -0.8486 -0.7001 -0.7001 1.5829 1.5829 2.0597 2.0597 2.1563 2.1563 2.4906 2.4906 2.7765 2.7765 2.9304 2.9304 3.2665 3.2665 4.1763 4.1763 4.1770 4.1770 4.9352 4.9352 5.4544 5.4544 9.5230 9.5230 11.8733 11.8733 12.9429 12.9429 15.8125 15.8125 16.1506 16.1506 16.3415 16.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949 0.1739 ( 10499 PWs) bands (ev): -37.6289 -37.6289 -37.6163 -37.6163 -37.5907 -37.5907 -37.5796 -37.5796 -16.8038 -16.8038 -16.1535 -16.1535 -13.7149 -13.7149 -13.6418 -13.6418 -13.3744 -13.3744 -13.2996 -13.2996 -2.5927 -2.5927 -2.1781 -2.1781 -2.0206 -2.0206 -1.1813 -1.1813 -0.9646 -0.9646 -0.8362 -0.8362 -0.7163 -0.7163 1.1276 1.1276 2.0637 2.0637 2.2356 2.2356 2.5857 2.5857 2.8066 2.8066 2.9307 2.9307 3.2623 3.2623 4.0827 4.0827 4.0992 4.0992 4.9840 4.9840 5.4040 5.4040 9.6174 9.6174 11.4243 11.4243 13.6167 13.6167 16.0955 16.0955 16.2909 16.2909 16.4891 16.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949 0.3478 ( 10499 PWs) bands (ev): -37.6171 -37.6171 -37.6049 -37.6049 -37.6025 -37.6025 -37.5909 -37.5909 -16.6159 -16.6159 -16.3683 -16.3683 -13.6129 -13.6129 -13.5391 -13.5391 -13.4829 -13.4829 -13.4085 -13.4085 -2.4768 -2.4768 -2.3074 -2.3074 -1.1663 -1.1663 -1.1263 -1.1263 -1.0430 -1.0430 -0.7966 -0.7966 -0.7526 -0.7526 0.0491 0.0491 2.1826 2.1826 2.4189 2.4189 2.4362 2.4362 2.6792 2.6792 3.3015 3.3015 3.4852 3.4852 3.7734 3.7734 3.8471 3.8471 5.1117 5.1117 5.2722 5.2722 9.9928 9.9928 10.6539 10.6539 14.9519 14.9519 16.0962 16.0962 16.7112 16.7112 16.8454 16.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 6.8746 ev ! total energy = -279.46841679 Ry Harris-Foulkes estimate = -279.46841679 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -84.13045011 Ry hartree contribution = 68.81314906 Ry xc contribution = -69.47167492 Ry ewald contribution = -194.67944082 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Li2CO3.save init_run : 2.72s CPU 2.87s WALL ( 1 calls) electrons : 123.65s CPU 129.61s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 2.57s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 107.53s CPU 113.00s WALL ( 21 calls) sum_band : 15.53s CPU 15.77s WALL ( 21 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.11s CPU 0.10s WALL ( 22 calls) newd : 0.35s CPU 0.36s WALL ( 22 calls) mix_rho : 0.10s CPU 0.11s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.50s WALL ( 1032 calls) cegterg : 104.46s CPU 108.21s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.53s WALL ( 504 calls) addusdens : 0.24s CPU 0.28s WALL ( 21 calls) Called by *egterg: h_psi : 73.47s CPU 74.52s WALL ( 2023 calls) s_psi : 3.49s CPU 3.52s WALL ( 2023 calls) g_psi : 0.24s CPU 0.22s WALL ( 1495 calls) cdiaghg : 16.10s CPU 16.42s WALL ( 1999 calls) cegterg:over : 4.52s CPU 4.58s WALL ( 1495 calls) cegterg:upda : 4.17s CPU 4.12s WALL ( 1495 calls) cegterg:last : 1.47s CPU 1.40s WALL ( 504 calls) cdiaghg:chol : 1.01s CPU 0.98s WALL ( 1999 calls) cdiaghg:inve : 0.64s CPU 0.64s WALL ( 1999 calls) cdiaghg:para : 1.15s CPU 1.10s WALL ( 3998 calls) Called by h_psi: h_psi:vloc : 65.24s CPU 66.14s WALL ( 2023 calls) h_psi:vnl : 7.96s CPU 8.11s WALL ( 2023 calls) add_vuspsi : 3.54s CPU 3.71s WALL ( 2023 calls) General routines calbec : 5.94s CPU 5.98s WALL ( 2527 calls) fft : 0.14s CPU 0.14s WALL ( 414 calls) fftw : 73.09s CPU 74.22s WALL ( 442444 calls) Parallel routines fft_scatter : 23.01s CPU 23.51s WALL ( 442858 calls) PWSCF : 2m 9.78s CPU 2m19.62s WALL This run was terminated on: 17: 5:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=