Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 41 11 3687 1593 241 Max 72 42 12 3694 1613 246 Sum 2575 1483 421 132827 57833 8767 bravais-lattice index = 14 lattice parameter (alat) = 10.6958 a.u. unit-cell volume = 1329.2858 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 10.695849 celldm(2)= 1.000000 celldm(3)= 1.254417 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 1.254417 ) 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 0.797183 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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) K 9.00 39.09830 K( 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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 ) ( 0.6272085 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1992958), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3985915), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1992958), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3985915), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1992958), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3985915), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1992958), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3985915), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1992958), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3985915), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1992958), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3985915), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1992958), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3985915), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 132827 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 57833 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 426, 96) NL pseudopotentials 0.81 Mb ( 213, 248) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3690) G-vector shells 0.01 Mb ( 1704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 426, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.92458, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 13.5 secs total energy = -453.97495957 Ry Harris-Foulkes estimate = -455.68800413 Ry estimated scf accuracy < 2.31030677 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 5.1 total cpu time spent up to now is 22.8 secs total energy = -454.54803633 Ry Harris-Foulkes estimate = -455.76579124 Ry estimated scf accuracy < 2.56927861 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.6 total cpu time spent up to now is 29.2 secs total energy = -454.97074324 Ry Harris-Foulkes estimate = -454.98144580 Ry estimated scf accuracy < 0.03213427 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 7.6 total cpu time spent up to now is 41.8 secs total energy = -455.07557102 Ry Harris-Foulkes estimate = -455.09334690 Ry estimated scf accuracy < 0.05325316 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47.4 secs total energy = -455.07050301 Ry Harris-Foulkes estimate = -455.07797191 Ry estimated scf accuracy < 0.01700600 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 3.7 total cpu time spent up to now is 54.3 secs total energy = -455.07689654 Ry Harris-Foulkes estimate = -455.07728021 Ry estimated scf accuracy < 0.00088708 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 5.6 total cpu time spent up to now is 63.6 secs total energy = -455.07715708 Ry Harris-Foulkes estimate = -455.07719476 Ry estimated scf accuracy < 0.00006654 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 3.8 total cpu time spent up to now is 71.3 secs total energy = -455.07718049 Ry Harris-Foulkes estimate = -455.07719313 Ry estimated scf accuracy < 0.00003252 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.4 secs total energy = -455.07718007 Ry Harris-Foulkes estimate = -455.07718265 Ry estimated scf accuracy < 0.00000655 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 84.0 secs total energy = -455.07718399 Ry Harris-Foulkes estimate = -455.07718414 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 2.3 total cpu time spent up to now is 89.3 secs total energy = -455.07718397 Ry Harris-Foulkes estimate = -455.07718403 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs total energy = -455.07718395 Ry Harris-Foulkes estimate = -455.07718400 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 101.1 secs total energy = -455.07718396 Ry Harris-Foulkes estimate = -455.07718397 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 4.2 total cpu time spent up to now is 109.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7247 PWs) bands (ev): -24.9310 -24.9310 -24.9237 -24.9237 -24.3651 -24.3651 -24.3166 -24.3166 -17.9099 -17.9099 -17.9028 -17.9028 -14.6386 -14.6386 -14.6377 -14.6377 -14.6215 -14.6215 -14.6210 -14.6210 -8.6896 -8.6896 -8.6733 -8.6733 -8.4370 -8.4370 -8.4221 -8.4221 -8.3797 -8.3797 -8.3291 -8.3291 -8.3224 -8.3224 -8.0042 -8.0042 -7.9482 -7.9482 -7.8140 -7.8140 -7.7911 -7.7911 -7.6119 -7.6119 -3.6215 -3.6215 -3.0967 -3.0967 -1.9819 -1.9819 -1.8370 -1.8370 -1.8294 -1.8294 -1.6910 -1.6910 -1.6170 -1.6170 -1.6159 -1.6159 2.2041 2.2041 2.2280 2.2280 2.2859 2.2859 2.2862 2.2862 2.3635 2.3635 2.3877 2.3877 2.4972 2.4972 2.5026 2.5026 4.0046 4.0046 4.0577 4.0577 7.3795 7.3795 9.2623 9.2623 10.0084 10.0084 10.3395 10.3395 10.3399 10.3399 11.0283 11.0283 11.2152 11.2152 11.3762 11.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1993 ( 7229 PWs) bands (ev): -24.9299 -24.9299 -24.9247 -24.9247 -24.3581 -24.3581 -24.3238 -24.3238 -17.9090 -17.9090 -17.9039 -17.9039 -14.6361 -14.6361 -14.6352 -14.6352 -14.6240 -14.6240 -14.6234 -14.6234 -8.6861 -8.6861 -8.6741 -8.6741 -8.4353 -8.4353 -8.4254 -8.4254 -8.3735 -8.3735 -8.3378 -8.3378 -8.2480 -8.2480 -8.0198 -8.0198 -7.9322 -7.9322 -7.8096 -7.8096 -7.7936 -7.7936 -7.7004 -7.7004 -3.5386 -3.5386 -3.1710 -3.1710 -1.9499 -1.9499 -1.8050 -1.8050 -1.7984 -1.7984 -1.7475 -1.7475 -1.6494 -1.6494 -1.6474 -1.6474 2.2035 2.2035 2.2257 2.2257 2.2471 2.2471 2.2575 2.2575 2.4138 2.4138 2.4286 2.4286 2.4939 2.4939 2.5004 2.5004 4.0123 4.0123 4.0499 4.0499 7.7260 7.7260 9.1451 9.1451 9.9253 9.9253 10.3991 10.3991 10.4241 10.4241 10.4253 10.4253 11.2017 11.2017 11.2070 11.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3986 ( 7254 PWs) bands (ev): -24.9273 -24.9273 -24.9273 -24.9273 -24.3411 -24.3411 -24.3411 -24.3411 -17.9066 -17.9066 -17.9066 -17.9066 -14.6300 -14.6300 -14.6300 -14.6300 -14.6293 -14.6293 -14.6293 -14.6293 -8.6785 -8.6785 -8.6785 -8.6785 -8.4312 -8.4312 -8.4312 -8.4312 -8.3568 -8.3568 -8.3568 -8.3568 -8.0971 -8.0971 -8.0971 -8.0971 -7.8601 -7.8601 -7.8601 -7.8601 -7.8006 -7.8006 -7.8006 -7.8006 -3.3505 -3.3505 -3.3505 -3.3505 -1.8611 -1.8611 -1.8611 -1.8611 -1.7275 -1.7275 -1.7275 -1.7275 -1.7231 -1.7231 -1.7231 -1.7231 2.2128 2.2128 2.2128 2.2128 2.2305 2.2305 2.2305 2.2305 2.4701 2.4701 2.4701 2.4701 2.4793 2.4793 2.4793 2.4793 4.0311 4.0311 4.0311 4.0311 8.5557 8.5557 8.5557 8.5557 9.8766 9.8766 9.8766 9.8766 10.7217 10.7217 10.7217 10.7217 10.7249 10.7249 10.7249 10.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7264 PWs) bands (ev): -24.9296 -24.9296 -24.9235 -24.9235 -24.3657 -24.3657 -24.3166 -24.3166 -17.9103 -17.9103 -17.9067 -17.9067 -14.6430 -14.6430 -14.6412 -14.6412 -14.6288 -14.6288 -14.6214 -14.6214 -8.6909 -8.6909 -8.6635 -8.6635 -8.4494 -8.4494 -8.4251 -8.4251 -8.3576 -8.3576 -8.3471 -8.3471 -8.2263 -8.2263 -8.0216 -8.0216 -7.9397 -7.9397 -7.8126 -7.8126 -7.8114 -7.8114 -7.6135 -7.6135 -3.5122 -3.5122 -3.1529 -3.1529 -1.9468 -1.9468 -1.8223 -1.8223 -1.7893 -1.7893 -1.7224 -1.7224 -1.6977 -1.6977 -1.6163 -1.6163 2.1289 2.1289 2.2191 2.2191 2.2239 2.2239 2.2992 2.2992 2.3509 2.3509 2.3534 2.3534 2.4049 2.4049 2.4844 2.4844 3.9201 3.9201 3.9844 3.9844 7.6164 7.6164 9.3915 9.3915 9.9161 9.9161 10.4753 10.4753 10.4834 10.4834 10.6571 10.6571 11.0358 11.0359 11.2797 11.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1993 ( 7251 PWs) bands (ev): -24.9287 -24.9287 -24.9244 -24.9244 -24.3586 -24.3586 -24.3239 -24.3239 -17.9099 -17.9099 -17.9074 -17.9074 -14.6399 -14.6399 -14.6393 -14.6393 -14.6305 -14.6305 -14.6245 -14.6245 -8.6852 -8.6852 -8.6655 -8.6655 -8.4349 -8.4349 -8.4236 -8.4236 -8.3495 -8.3495 -8.3464 -8.3464 -8.1896 -8.1896 -8.0333 -8.0333 -7.9248 -7.9248 -7.8142 -7.8142 -7.8102 -7.8102 -7.6929 -7.6929 -3.4489 -3.4489 -3.1958 -3.1958 -1.9387 -1.9387 -1.7929 -1.7929 -1.7884 -1.7884 -1.7693 -1.7693 -1.6968 -1.6968 -1.6467 -1.6467 2.1358 2.1358 2.1976 2.1976 2.2196 2.2196 2.2603 2.2603 2.3758 2.3758 2.4017 2.4017 2.4086 2.4086 2.4805 2.4805 3.9298 3.9298 3.9753 3.9753 7.9582 7.9582 9.2969 9.2969 9.8534 9.8534 10.3929 10.3929 10.5298 10.5298 10.5501 10.5501 10.8227 10.8227 11.3124 11.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3986 ( 7234 PWs) bands (ev): -24.9265 -24.9265 -24.9265 -24.9265 -24.3413 -24.3413 -24.3413 -24.3413 -17.9087 -17.9087 -17.9087 -17.9087 -14.6349 -14.6349 -14.6349 -14.6349 -14.6321 -14.6321 -14.6321 -14.6321 -8.6732 -8.6732 -8.6732 -8.6732 -8.4236 -8.4236 -8.4236 -8.4236 -8.3448 -8.3448 -8.3448 -8.3448 -8.0893 -8.0893 -8.0893 -8.0893 -7.8584 -7.8584 -7.8584 -7.8584 -7.8011 -7.8011 -7.8011 -7.8011 -3.3124 -3.3124 -3.3124 -3.3124 -1.8859 -1.8859 -1.8859 -1.8859 -1.7305 -1.7305 -1.7305 -1.7305 -1.7187 -1.7187 -1.7187 -1.7187 2.1595 2.1595 2.1595 2.1595 2.2283 2.2283 2.2283 2.2283 2.4034 2.4034 2.4034 2.4034 2.4564 2.4564 2.4564 2.4564 3.9528 3.9528 3.9528 3.9528 8.7737 8.7737 8.7737 8.7737 9.8453 9.8453 9.8453 9.8453 10.6759 10.6759 10.6759 10.6759 10.8296 10.8296 10.8296 10.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7242 PWs) bands (ev): -24.9266 -24.9266 -24.9233 -24.9233 -24.3668 -24.3668 -24.3164 -24.3164 -17.9159 -17.9159 -17.9095 -17.9095 -14.6560 -14.6560 -14.6514 -14.6514 -14.6348 -14.6348 -14.6227 -14.6227 -8.6906 -8.6906 -8.6503 -8.6503 -8.4597 -8.4597 -8.4004 -8.4004 -8.3520 -8.3520 -8.2938 -8.2938 -8.1527 -8.1527 -8.0432 -8.0432 -7.9215 -7.9215 -7.8403 -7.8403 -7.8079 -7.8079 -7.6150 -7.6150 -3.3434 -3.3434 -3.1712 -3.1712 -1.9062 -1.9062 -1.8750 -1.8750 -1.8003 -1.8003 -1.7798 -1.7798 -1.6974 -1.6974 -1.6144 -1.6144 1.8817 1.8817 2.0101 2.0101 2.2065 2.2065 2.2263 2.2263 2.2971 2.2971 2.3355 2.3355 2.4432 2.4432 2.4965 2.4965 3.7595 3.7595 3.8406 3.8406 8.2192 8.2192 9.5745 9.5745 9.8567 9.8567 9.8906 9.8906 10.7278 10.7278 10.8289 10.8289 11.1449 11.1449 11.2295 11.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1993 ( 7226 PWs) bands (ev): -24.9261 -24.9261 -24.9238 -24.9238 -24.3595 -24.3595 -24.3239 -24.3239 -17.9152 -17.9152 -17.9106 -17.9106 -14.6528 -14.6528 -14.6472 -14.6472 -14.6377 -14.6377 -14.6269 -14.6269 -8.6818 -8.6818 -8.6533 -8.6533 -8.4384 -8.4384 -8.3987 -8.3987 -8.3464 -8.3464 -8.3023 -8.3023 -8.1249 -8.1249 -8.0461 -8.0461 -7.9069 -7.9069 -7.8389 -7.8389 -7.8130 -7.8130 -7.6848 -7.6848 -3.3088 -3.3088 -3.1868 -3.1868 -1.9152 -1.9152 -1.8610 -1.8610 -1.8025 -1.8025 -1.7734 -1.7734 -1.7176 -1.7176 -1.6419 -1.6419 1.9023 1.9023 1.9920 1.9920 2.2284 2.2284 2.2526 2.2526 2.2672 2.2672 2.3742 2.3742 2.4381 2.4381 2.4564 2.4564 3.7721 3.7721 3.8296 3.8296 8.5470 8.5470 9.5514 9.5514 9.7909 9.7909 10.1018 10.1018 10.5233 10.5233 10.7610 10.7610 10.8680 10.8680 11.4511 11.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3986 ( 7238 PWs) bands (ev): -24.9249 -24.9249 -24.9249 -24.9249 -24.3418 -24.3418 -24.3418 -24.3418 -17.9131 -17.9131 -17.9131 -17.9131 -14.6451 -14.6451 -14.6451 -14.6451 -14.6371 -14.6371 -14.6371 -14.6371 -8.6648 -8.6648 -8.6648 -8.6648 -8.4089 -8.4089 -8.4089 -8.4089 -8.3244 -8.3244 -8.3244 -8.3244 -8.0690 -8.0690 -8.0690 -8.0690 -7.8501 -7.8501 -7.8501 -7.8501 -7.8048 -7.8048 -7.8048 -7.8048 -3.2385 -3.2385 -3.2385 -3.2385 -1.8963 -1.8963 -1.8963 -1.8963 -1.7708 -1.7708 -1.7708 -1.7708 -1.7079 -1.7079 -1.7079 -1.7079 1.9488 1.9488 1.9488 1.9488 2.2401 2.2401 2.2401 2.2401 2.3571 2.3571 2.3571 2.3571 2.4167 2.4167 2.4167 2.4167 3.8016 3.8016 3.8016 3.8016 9.3148 9.3148 9.3148 9.3148 9.7985 9.7985 9.7985 9.7985 10.4837 10.4837 10.4837 10.4837 11.0781 11.0781 11.0781 11.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7236 PWs) bands (ev): -24.9247 -24.9247 -24.9236 -24.9236 -24.3674 -24.3674 -24.3164 -24.3164 -17.9201 -17.9201 -17.9096 -17.9096 -14.6656 -14.6656 -14.6554 -14.6554 -14.6354 -14.6354 -14.6236 -14.6236 -8.6894 -8.6894 -8.6462 -8.6462 -8.4550 -8.4550 -8.3720 -8.3720 -8.3693 -8.3693 -8.2705 -8.2705 -8.1352 -8.1352 -8.0397 -8.0397 -7.9130 -7.9130 -7.8488 -7.8488 -7.8056 -7.8056 -7.6152 -7.6152 -3.3506 -3.3506 -3.0570 -3.0570 -2.0277 -2.0277 -1.8463 -1.8463 -1.7981 -1.7981 -1.7899 -1.7899 -1.6634 -1.6634 -1.6123 -1.6123 1.7327 1.7327 1.9331 1.9331 2.1092 2.1092 2.2325 2.2325 2.2674 2.2674 2.3784 2.3784 2.3980 2.3980 2.5659 2.5659 3.6825 3.6825 3.7703 3.7703 8.8280 8.8280 9.2735 9.2735 9.5394 9.5394 9.9850 9.9850 10.7653 10.7653 11.1116 11.1116 11.1212 11.1212 11.3710 11.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1993 ( 7230 PWs) bands (ev): -24.9245 -24.9245 -24.9238 -24.9238 -24.3600 -24.3600 -24.3239 -24.3239 -17.9188 -17.9188 -17.9114 -17.9114 -14.6609 -14.6609 -14.6507 -14.6507 -14.6397 -14.6397 -14.6283 -14.6283 -8.6801 -8.6801 -8.6495 -8.6495 -8.4346 -8.4346 -8.3795 -8.3795 -8.3532 -8.3532 -8.2827 -8.2827 -8.1070 -8.1070 -8.0410 -8.0410 -7.8970 -7.8970 -7.8453 -7.8453 -7.8153 -7.8153 -7.6820 -7.6820 -3.3068 -3.3068 -3.1001 -3.1001 -1.9714 -1.9714 -1.8528 -1.8528 -1.8187 -1.8187 -1.7644 -1.7644 -1.7135 -1.7135 -1.6388 -1.6388 1.7609 1.7609 1.8958 1.8958 2.1882 2.1882 2.2370 2.2370 2.2615 2.2615 2.3845 2.3845 2.3986 2.3986 2.5042 2.5042 3.6963 3.6963 3.7586 3.7586 9.1332 9.1332 9.5227 9.5227 9.5892 9.5892 9.8912 9.8912 10.6000 10.6000 10.8729 10.8729 11.1026 11.1026 11.3057 11.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3986 ( 7208 PWs) bands (ev): -24.9241 -24.9241 -24.9241 -24.9241 -24.3420 -24.3420 -24.3420 -24.3420 -17.9153 -17.9153 -17.9153 -17.9153 -14.6501 -14.6501 -14.6501 -14.6501 -14.6395 -14.6395 -14.6395 -14.6395 -8.6618 -8.6618 -8.6618 -8.6618 -8.4015 -8.4015 -8.4015 -8.4015 -8.3150 -8.3150 -8.3150 -8.3150 -8.0576 -8.0576 -8.0576 -8.0576 -7.8431 -7.8431 -7.8431 -7.8431 -7.8081 -7.8081 -7.8081 -7.8081 -3.2032 -3.2032 -3.2032 -3.2032 -1.8551 -1.8551 -1.8551 -1.8551 -1.8335 -1.8335 -1.8335 -1.8335 -1.7020 -1.7020 -1.7020 -1.7020 1.8269 1.8269 1.8269 1.8269 2.2485 2.2485 2.2485 2.2485 2.3517 2.3517 2.3517 2.3517 2.3949 2.3949 2.3949 2.3949 3.7284 3.7284 3.7284 3.7284 9.6927 9.6927 9.6927 9.6927 9.9548 9.9548 9.9548 9.9548 10.1163 10.1163 10.1163 10.1163 11.2304 11.2304 11.2304 11.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7228 PWs) bands (ev): -24.9274 -24.9274 -24.9233 -24.9233 -24.3665 -24.3665 -24.3165 -24.3165 -17.9124 -17.9124 -17.9109 -17.9109 -14.6524 -14.6524 -14.6460 -14.6460 -14.6397 -14.6397 -14.6193 -14.6193 -8.6899 -8.6899 -8.6543 -8.6543 -8.4588 -8.4588 -8.4053 -8.4053 -8.3527 -8.3527 -8.3106 -8.3106 -8.1657 -8.1657 -8.0395 -8.0395 -7.9260 -7.9260 -7.8339 -7.8339 -7.8090 -7.8090 -7.6147 -7.6147 -3.3447 -3.3447 -3.2173 -3.2173 -1.8921 -1.8921 -1.8614 -1.8614 -1.7724 -1.7724 -1.7669 -1.7669 -1.7357 -1.7357 -1.6166 -1.6166 2.0053 2.0053 2.0150 2.0150 2.2016 2.2016 2.2457 2.2457 2.3183 2.3183 2.3321 2.3321 2.4478 2.4478 2.4712 2.4712 3.8014 3.8014 3.8723 3.8723 8.0333 8.0333 9.5920 9.5920 9.7996 9.7996 10.1204 10.1204 10.6670 10.6670 10.7333 10.7333 11.0858 11.0858 11.2941 11.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1993 ( 7232 PWs) bands (ev): -24.9268 -24.9268 -24.9239 -24.9239 -24.3593 -24.3593 -24.3239 -24.3239 -17.9123 -17.9123 -17.9113 -17.9113 -14.6493 -14.6493 -14.6457 -14.6457 -14.6386 -14.6386 -14.6233 -14.6233 -8.6822 -8.6822 -8.6568 -8.6568 -8.4388 -8.4388 -8.4053 -8.4053 -8.3462 -8.3462 -8.3137 -8.3137 -8.1383 -8.1383 -8.0444 -8.0444 -7.9118 -7.9118 -7.8336 -7.8336 -7.8118 -7.8118 -7.6866 -7.6866 -3.3130 -3.3130 -3.2242 -3.2242 -1.9059 -1.9059 -1.8647 -1.8647 -1.8019 -1.8019 -1.7412 -1.7412 -1.7323 -1.7323 -1.6427 -1.6427 2.0084 2.0084 2.0179 2.0179 2.2063 2.2063 2.2510 2.2510 2.3012 2.3012 2.3815 2.3815 2.4277 2.4277 2.4573 2.4573 3.8124 3.8124 3.8625 3.8625 8.3664 8.3664 9.5279 9.5279 9.7623 9.7623 10.2785 10.2785 10.5341 10.5341 10.6793 10.6793 10.7899 10.7899 11.4291 11.4291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3986 ( 7232 PWs) bands (ev): -24.9253 -24.9253 -24.9253 -24.9253 -24.3417 -24.3417 -24.3417 -24.3417 -17.9120 -17.9120 -17.9120 -17.9120 -14.6461 -14.6461 -14.6457 -14.6457 -14.6326 -14.6326 -14.6322 -14.6322 -8.6686 -8.6686 -8.6651 -8.6651 -8.4169 -8.4169 -8.4090 -8.4090 -8.3412 -8.3412 -8.3156 -8.3156 -8.0836 -8.0836 -8.0661 -8.0661 -7.8542 -7.8542 -7.8503 -7.8503 -7.8073 -7.8073 -7.8004 -7.8004 -3.2568 -3.2568 -3.2557 -3.2557 -1.9054 -1.9054 -1.9032 -1.9032 -1.7664 -1.7664 -1.7645 -1.7645 -1.6992 -1.6992 -1.6935 -1.6935 2.0122 2.0122 2.0201 2.0201 2.2217 2.2217 2.2274 2.2274 2.3623 2.3623 2.3636 2.3636 2.4290 2.4290 2.4294 2.4294 3.8381 3.8381 3.8382 3.8382 9.1548 9.1548 9.1552 9.1552 9.8062 9.8062 9.8063 9.8063 10.5710 10.5710 10.5722 10.5722 11.0032 11.0032 11.0052 11.0052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7228 PWs) bands (ev): -24.9249 -24.9249 -24.9234 -24.9234 -24.3674 -24.3674 -24.3164 -24.3164 -17.9180 -17.9180 -17.9118 -17.9118 -14.6695 -14.6695 -14.6522 -14.6522 -14.6364 -14.6364 -14.6217 -14.6217 -8.6846 -8.6846 -8.6523 -8.6523 -8.4438 -8.4438 -8.3882 -8.3882 -8.3576 -8.3576 -8.2856 -8.2856 -8.1349 -8.1349 -8.0313 -8.0313 -7.9134 -7.9134 -7.8473 -7.8473 -7.8059 -7.8059 -7.6152 -7.6152 -3.2881 -3.2881 -3.1353 -3.1353 -2.0219 -2.0219 -1.8385 -1.8385 -1.8050 -1.8050 -1.7516 -1.7516 -1.6798 -1.6798 -1.6240 -1.6240 1.8042 1.8042 1.8952 1.8952 2.0954 2.0954 2.1715 2.1715 2.2931 2.2931 2.3701 2.3701 2.4208 2.4208 2.5639 2.5639 3.6925 3.6925 3.7558 3.7558 8.6883 8.6883 9.5093 9.5093 9.6443 9.6443 9.8721 9.8721 10.7636 10.7636 11.0723 11.0723 11.1989 11.1989 11.3041 11.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1993 ( 7235 PWs) bands (ev): -24.9247 -24.9247 -24.9236 -24.9236 -24.3600 -24.3600 -24.3239 -24.3239 -17.9173 -17.9173 -17.9129 -17.9129 -14.6656 -14.6656 -14.6525 -14.6525 -14.6362 -14.6362 -14.6250 -14.6250 -8.6772 -8.6772 -8.6541 -8.6541 -8.4278 -8.4278 -8.3906 -8.3906 -8.3466 -8.3466 -8.2875 -8.2875 -8.1112 -8.1112 -8.0348 -8.0348 -7.8973 -7.8973 -7.8444 -7.8444 -7.8133 -7.8133 -7.6826 -7.6826 -3.2608 -3.2608 -3.1522 -3.1522 -1.9733 -1.9733 -1.8612 -1.8612 -1.8386 -1.8386 -1.7364 -1.7364 -1.7047 -1.7047 -1.6379 -1.6379 1.8199 1.8199 1.8831 1.8831 2.1454 2.1454 2.1787 2.1787 2.2940 2.2940 2.3830 2.3830 2.4172 2.4172 2.5059 2.5059 3.7026 3.7026 3.7474 3.7474 9.0003 9.0003 9.6337 9.6337 9.7691 9.7691 9.8351 9.8351 10.6188 10.6188 10.8578 10.8578 11.0305 11.0305 11.2933 11.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3986 ( 7218 PWs) bands (ev): -24.9241 -24.9241 -24.9241 -24.9241 -24.3420 -24.3420 -24.3420 -24.3420 -17.9153 -17.9153 -17.9153 -17.9153 -14.6576 -14.6576 -14.6574 -14.6574 -14.6322 -14.6322 -14.6319 -14.6319 -8.6660 -8.6660 -8.6597 -8.6597 -8.4070 -8.4070 -8.4003 -8.4003 -8.3311 -8.3311 -8.2924 -8.2924 -8.0772 -8.0772 -8.0408 -8.0408 -7.8438 -7.8438 -7.8381 -7.8381 -7.8111 -7.8111 -7.8070 -7.8070 -3.2025 -3.2025 -3.2004 -3.2004 -1.8918 -1.8918 -1.8892 -1.8892 -1.8318 -1.8318 -1.8280 -1.8280 -1.6757 -1.6757 -1.6662 -1.6662 1.8490 1.8490 1.8587 1.8587 2.1870 2.1870 2.1921 2.1921 2.3696 2.3696 2.3727 2.3727 2.4049 2.4049 2.4062 2.4062 3.7257 3.7257 3.7259 3.7259 9.6832 9.6832 9.6850 9.6850 9.8404 9.8404 9.8408 9.8408 10.3269 10.3269 10.3274 10.3274 11.1032 11.1032 11.1051 11.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7212 PWs) bands (ev): -24.9238 -24.9238 -24.9238 -24.9238 -24.3676 -24.3676 -24.3163 -24.3163 -17.9161 -17.9161 -17.9160 -17.9160 -14.6787 -14.6787 -14.6520 -14.6520 -14.6283 -14.6283 -14.6280 -14.6280 -8.6717 -8.6717 -8.6645 -8.6645 -8.4112 -8.4112 -8.4076 -8.4076 -8.3541 -8.3541 -8.2931 -8.2931 -8.1306 -8.1306 -8.0131 -8.0131 -7.9105 -7.9105 -7.8495 -7.8495 -7.8050 -7.8050 -7.6152 -7.6152 -3.1910 -3.1910 -3.1883 -3.1883 -2.0823 -2.0823 -1.8193 -1.8193 -1.8171 -1.8171 -1.6785 -1.6785 -1.6775 -1.6775 -1.6661 -1.6661 1.8129 1.8129 1.8280 1.8280 2.0343 2.0343 2.0938 2.0938 2.3031 2.3031 2.4001 2.4001 2.4026 2.4026 2.5963 2.5963 3.6851 3.6851 3.6854 3.6854 9.1703 9.1703 9.1722 9.1722 9.7823 9.7823 9.7854 9.7854 10.7554 10.7554 11.0243 11.0243 11.2779 11.2779 11.2815 11.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1993 ( 7248 PWs) bands (ev): -24.9238 -24.9238 -24.9238 -24.9238 -24.3602 -24.3602 -24.3239 -24.3239 -17.9162 -17.9162 -17.9162 -17.9162 -14.6746 -14.6746 -14.6557 -14.6557 -14.6283 -14.6283 -14.6281 -14.6281 -8.6697 -8.6697 -8.6616 -8.6616 -8.4081 -8.4081 -8.4029 -8.4029 -8.3419 -8.3419 -8.2854 -8.2854 -8.1098 -8.1098 -8.0211 -8.0211 -7.8931 -7.8931 -7.8461 -7.8461 -7.8116 -7.8116 -7.6822 -7.6822 -3.1873 -3.1873 -3.1844 -3.1844 -2.0186 -2.0186 -1.8552 -1.8552 -1.8528 -1.8528 -1.7331 -1.7331 -1.6609 -1.6609 -1.6488 -1.6488 1.8160 1.8160 1.8312 1.8312 2.0803 2.0803 2.1077 2.1077 2.3094 2.3094 2.4020 2.4020 2.4046 2.4046 2.5318 2.5318 3.6858 3.6858 3.6860 3.6860 9.4463 9.4463 9.4478 9.4478 9.7901 9.7901 9.7935 9.7935 10.7731 10.7731 10.9473 10.9473 10.9516 10.9516 10.9611 10.9611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3986 ( 7230 PWs) bands (ev): -24.9237 -24.9237 -24.9237 -24.9237 -24.3421 -24.3421 -24.3421 -24.3421 -17.9164 -17.9164 -17.9164 -17.9164 -14.6649 -14.6649 -14.6648 -14.6648 -14.6283 -14.6283 -14.6281 -14.6281 -8.6677 -8.6677 -8.6586 -8.6586 -8.4048 -8.4048 -8.4003 -8.4003 -8.3286 -8.3286 -8.2777 -8.2777 -8.0822 -8.0822 -8.0279 -8.0279 -7.8407 -7.8407 -7.8200 -7.8200 -7.8182 -7.8182 -7.8132 -7.8132 -3.1836 -3.1836 -3.1804 -3.1804 -1.8853 -1.8853 -1.8831 -1.8831 -1.8764 -1.8764 -1.8671 -1.8671 -1.6491 -1.6491 -1.6371 -1.6371 1.8192 1.8192 1.8345 1.8345 2.1211 2.1211 2.1300 2.1300 2.3876 2.3876 2.3916 2.3916 2.4049 2.4049 2.4067 2.4067 3.6864 3.6864 3.6867 3.6867 9.7587 9.7587 9.7607 9.7607 10.1028 10.1028 10.1051 10.1051 10.2792 10.2792 10.2829 10.2829 10.8406 10.8406 10.8419 10.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9237 ev ! total energy = -455.07718397 Ry Harris-Foulkes estimate = -455.07718397 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.15685559 Ry hartree contribution = 135.01556397 Ry xc contribution = -99.82139377 Ry ewald contribution = -291.11449858 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file K2CO3.save init_run : 2.60s CPU 2.80s WALL ( 1 calls) electrons : 101.34s CPU 104.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.26s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 88.10s CPU 90.16s WALL ( 14 calls) sum_band : 11.66s CPU 12.17s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.11s WALL ( 15 calls) newd : 1.36s CPU 1.85s WALL ( 15 calls) mix_rho : 0.08s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 609 calls) cegterg : 84.63s CPU 85.65s WALL ( 294 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.62s WALL ( 294 calls) addusdens : 0.70s CPU 1.13s WALL ( 14 calls) Called by *egterg: h_psi : 46.04s CPU 46.62s WALL ( 1532 calls) s_psi : 4.59s CPU 4.69s WALL ( 1532 calls) g_psi : 0.12s CPU 0.12s WALL ( 1217 calls) cdiaghg : 24.78s CPU 24.93s WALL ( 1511 calls) cegterg:over : 3.76s CPU 3.69s WALL ( 1217 calls) cegterg:upda : 3.40s CPU 3.53s WALL ( 1217 calls) cegterg:last : 0.98s CPU 1.07s WALL ( 295 calls) cdiaghg:chol : 1.55s CPU 1.51s WALL ( 1511 calls) cdiaghg:inve : 1.04s CPU 1.11s WALL ( 1511 calls) cdiaghg:para : 1.81s CPU 1.96s WALL ( 3022 calls) Called by h_psi: h_psi:vloc : 36.53s CPU 37.18s WALL ( 1532 calls) h_psi:vnl : 9.30s CPU 9.26s WALL ( 1532 calls) add_vuspsi : 4.73s CPU 4.71s WALL ( 1532 calls) General routines calbec : 6.18s CPU 6.17s WALL ( 1826 calls) fft : 0.28s CPU 0.26s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 39.43s CPU 40.14s WALL ( 367120 calls) interpolate : 0.10s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 14.23s CPU 14.35s WALL ( 367685 calls) PWSCF : 1m47.80s CPU 1m52.31s WALL This run was terminated on: 16:58:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=