Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 1 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 65 38 10 3070 1352 204 Max 67 39 11 3075 1364 213 Sum 2347 1369 379 110609 48859 7463 bravais-lattice index = 14 lattice parameter (alat) = 10.2234 a.u. unit-cell volume = 1123.7949 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.223418 celldm(2)= 1.000000 celldm(3)= 1.214418 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 1.214418 ) 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 0.823440 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) N 5.00 14.00670 N( 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 ) ( 0.6072089 ) 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 0.2058600), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4117199), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2058600), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4117199), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2058600), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4117199), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2058600), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4117199), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2058600), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4117199), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2058600), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.4117199), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2058600), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4117199), 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: 110609 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 48859 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 360, 96) NL pseudopotentials 0.54 Mb ( 180, 196) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3075) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 360, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.57 Mb ( 196, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99996, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 9.1 secs total energy = -403.33328166 Ry Harris-Foulkes estimate = -405.16004310 Ry estimated scf accuracy < 2.43273640 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.1 secs total energy = -401.29214101 Ry Harris-Foulkes estimate = -406.04758711 Ry estimated scf accuracy < 15.57567213 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.8 secs total energy = -404.43916538 Ry Harris-Foulkes estimate = -404.92248057 Ry estimated scf accuracy < 1.29154796 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.9 secs total energy = -404.57613062 Ry Harris-Foulkes estimate = -404.66916724 Ry estimated scf accuracy < 0.38230575 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 4.8 total cpu time spent up to now is 32.7 secs total energy = -404.57664715 Ry Harris-Foulkes estimate = -404.62371166 Ry estimated scf accuracy < 0.21126142 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 36.5 secs total energy = -404.54809508 Ry Harris-Foulkes estimate = -404.58463921 Ry estimated scf accuracy < 0.11378545 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.0 total cpu time spent up to now is 41.3 secs total energy = -404.53686818 Ry Harris-Foulkes estimate = -404.55432145 Ry estimated scf accuracy < 0.04199514 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 4.1 total cpu time spent up to now is 47.1 secs total energy = -404.54149136 Ry Harris-Foulkes estimate = -404.54471025 Ry estimated scf accuracy < 0.00525281 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 55.0 secs total energy = -404.54252439 Ry Harris-Foulkes estimate = -404.54437979 Ry estimated scf accuracy < 0.00289743 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 3.1 total cpu time spent up to now is 60.9 secs total energy = -404.54353614 Ry Harris-Foulkes estimate = -404.54391115 Ry estimated scf accuracy < 0.00095980 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.7 total cpu time spent up to now is 65.3 secs total energy = -404.54354308 Ry Harris-Foulkes estimate = -404.54362711 Ry estimated scf accuracy < 0.00016516 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.5 total cpu time spent up to now is 71.5 secs total energy = -404.54363533 Ry Harris-Foulkes estimate = -404.54364122 Ry estimated scf accuracy < 0.00002571 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.4 total cpu time spent up to now is 75.7 secs total energy = -404.54363263 Ry Harris-Foulkes estimate = -404.54363664 Ry estimated scf accuracy < 0.00001173 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs total energy = -404.54363503 Ry Harris-Foulkes estimate = -404.54363511 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 4.0 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6159 PWs) bands (ev): -27.1485 -27.1485 -27.1228 -27.1228 -24.5255 -24.5255 -24.4934 -24.4934 -23.7203 -23.7203 -23.6523 -23.6523 -17.9739 -17.9739 -17.9715 -17.9715 -17.9297 -17.9297 -17.9273 -17.9273 -10.1475 -10.1475 -10.0154 -10.0154 -8.7399 -8.7399 -8.7232 -8.7232 -8.5756 -8.5756 -8.5582 -8.5582 -8.2389 -8.2389 -7.9805 -7.9805 -6.9337 -6.9337 -6.7979 -6.7979 -5.9182 -5.9182 -5.1558 -5.1558 -4.6057 -4.6057 -4.6005 -4.6005 -4.5647 -4.5647 -4.5599 -4.5599 -3.7016 -3.7016 -3.6772 -3.6772 -3.4212 -3.4212 -3.3959 -3.3959 0.4681 0.4681 0.4876 0.4876 0.4904 0.4904 0.5103 0.5103 0.5556 0.5556 0.5565 0.5565 0.9968 0.9968 0.9972 0.9972 2.3894 2.3894 2.4561 2.4561 3.1945 3.1945 3.2202 3.2202 3.3780 3.3780 3.4046 3.4046 5.8578 5.8578 6.3090 6.3090 6.3743 6.3743 7.0335 7.0335 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 0.2059 ( 6141 PWs) bands (ev): -27.1447 -27.1447 -27.1265 -27.1265 -24.5212 -24.5212 -24.4985 -24.4985 -23.7101 -23.7101 -23.6620 -23.6620 -17.9675 -17.9675 -17.9651 -17.9651 -17.9362 -17.9362 -17.9338 -17.9338 -10.1051 -10.1051 -10.0080 -10.0080 -8.7163 -8.7163 -8.6995 -8.6995 -8.6001 -8.6001 -8.5828 -8.5828 -8.2848 -8.2848 -8.1124 -8.1124 -6.8325 -6.8325 -6.7485 -6.7485 -5.8241 -5.8241 -5.2843 -5.2843 -4.6302 -4.6302 -4.6260 -4.6260 -4.5969 -4.5969 -4.5928 -4.5928 -3.6141 -3.6141 -3.5904 -3.5904 -3.4187 -3.4187 -3.3941 -3.3941 0.4621 0.4621 0.4625 0.4625 0.4777 0.4777 0.4818 0.4818 0.6031 0.6031 0.6079 0.6079 0.8986 0.8986 0.8997 0.8997 2.3991 2.3991 2.4462 2.4462 3.2508 3.2508 3.2766 3.2766 3.3844 3.3844 3.4108 3.4108 5.8090 5.8090 5.9957 5.9957 6.7962 6.7962 7.1439 7.1439 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 0.0000-0.4117 ( 6076 PWs) bands (ev): -27.1355 -27.1355 -27.1355 -27.1355 -24.5103 -24.5103 -24.5103 -24.5103 -23.6858 -23.6858 -23.6858 -23.6858 -17.9519 -17.9519 -17.9519 -17.9519 -17.9495 -17.9495 -17.9495 -17.9495 -10.0305 -10.0305 -10.0305 -10.0305 -8.6587 -8.6587 -8.6587 -8.6587 -8.6416 -8.6416 -8.6416 -8.6416 -8.2802 -8.2802 -8.2802 -8.2802 -6.7231 -6.7231 -6.7231 -6.7231 -5.5717 -5.5717 -5.5717 -5.5717 -4.6397 -4.6397 -4.6397 -4.6397 -4.6361 -4.6361 -4.6361 -4.6361 -3.4737 -3.4737 -3.4737 -3.4737 -3.4500 -3.4500 -3.4500 -3.4500 0.4511 0.4511 0.4511 0.4511 0.4683 0.4683 0.4683 0.4683 0.7206 0.7206 0.7206 0.7206 0.7237 0.7237 0.7237 0.7237 2.4226 2.4226 2.4226 2.4226 3.3481 3.3481 3.3481 3.3481 3.3740 3.3740 3.3740 3.3740 5.8158 5.8158 5.8158 5.8158 7.1483 7.1483 7.1483 7.1483 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 ( 6117 PWs) bands (ev): -27.1460 -27.1460 -27.1234 -27.1234 -24.5236 -24.5236 -24.4952 -24.4952 -23.7218 -23.7218 -23.6528 -23.6528 -17.9782 -17.9782 -17.9741 -17.9741 -17.9346 -17.9346 -17.9294 -17.9294 -10.1376 -10.1376 -10.0179 -10.0179 -8.7231 -8.7231 -8.7060 -8.7060 -8.5919 -8.5919 -8.5547 -8.5547 -8.2199 -8.2199 -7.9942 -7.9942 -6.8288 -6.8288 -6.7434 -6.7434 -5.9457 -5.9457 -5.1559 -5.1559 -4.6477 -4.6477 -4.6151 -4.6151 -4.5931 -4.5931 -4.5566 -4.5566 -3.7198 -3.7198 -3.6811 -3.6811 -3.3952 -3.3952 -3.3735 -3.3735 0.3198 0.3198 0.3896 0.3896 0.4600 0.4600 0.4942 0.4942 0.5391 0.5391 0.5708 0.5708 0.9833 0.9833 0.9943 0.9943 2.3231 2.3231 2.3809 2.3809 3.1715 3.1715 3.1922 3.1922 3.3842 3.3842 3.4340 3.4340 5.9203 5.9203 6.4014 6.4014 6.5008 6.5008 7.0656 7.0656 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 0.2059 ( 6101 PWs) bands (ev): -27.1426 -27.1426 -27.1267 -27.1267 -24.5198 -24.5198 -24.4998 -24.4998 -23.7115 -23.7115 -23.6628 -23.6628 -17.9718 -17.9718 -17.9676 -17.9676 -17.9409 -17.9409 -17.9360 -17.9360 -10.0979 -10.0979 -10.0101 -10.0101 -8.7118 -8.7118 -8.6917 -8.6917 -8.6247 -8.6247 -8.5793 -8.5793 -8.2410 -8.2410 -8.0845 -8.0845 -6.7629 -6.7629 -6.7064 -6.7064 -5.8462 -5.8462 -5.2862 -5.2862 -4.6615 -4.6615 -4.6353 -4.6353 -4.6184 -4.6184 -4.5876 -4.5876 -3.6281 -3.6281 -3.5997 -3.5997 -3.4033 -3.4033 -3.3822 -3.3822 0.3198 0.3198 0.3549 0.3549 0.4553 0.4553 0.4700 0.4700 0.5961 0.5961 0.6133 0.6133 0.8942 0.8942 0.8986 0.8986 2.3337 2.3337 2.3750 2.3750 3.2252 3.2252 3.2525 3.2525 3.3737 3.3737 3.4255 3.4255 5.8969 5.8969 6.1207 6.1207 6.8746 6.8746 7.1659 7.1659 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 0.1925-0.4117 ( 6086 PWs) bands (ev): -27.1346 -27.1346 -27.1346 -27.1346 -24.5102 -24.5102 -24.5102 -24.5102 -23.6870 -23.6870 -23.6870 -23.6870 -17.9563 -17.9563 -17.9563 -17.9563 -17.9518 -17.9518 -17.9518 -17.9518 -10.0291 -10.0291 -10.0291 -10.0291 -8.6858 -8.6858 -8.6858 -8.6858 -8.6369 -8.6369 -8.6369 -8.6369 -8.2123 -8.2123 -8.2123 -8.2123 -6.6874 -6.6874 -6.6874 -6.6874 -5.5816 -5.5816 -5.5816 -5.5816 -4.6637 -4.6637 -4.6637 -4.6637 -4.6288 -4.6288 -4.6288 -4.6288 -3.4781 -3.4781 -3.4781 -3.4781 -3.4539 -3.4539 -3.4539 -3.4539 0.3244 0.3244 0.3244 0.3244 0.4522 0.4522 0.4522 0.4522 0.7244 0.7244 0.7244 0.7244 0.7271 0.7271 0.7271 0.7271 2.3565 2.3565 2.3565 2.3565 3.3177 3.3177 3.3177 3.3177 3.3664 3.3664 3.3664 3.3664 5.9366 5.9366 5.9366 5.9366 7.1832 7.1832 7.1832 7.1832 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 ( 6115 PWs) bands (ev): -27.1402 -27.1402 -27.1257 -27.1257 -24.5186 -24.5186 -24.5001 -24.5001 -23.7248 -23.7248 -23.6539 -23.6539 -17.9881 -17.9881 -17.9780 -17.9780 -17.9460 -17.9460 -17.9319 -17.9319 -10.1104 -10.1104 -10.0260 -10.0260 -8.7115 -8.7115 -8.6910 -8.6910 -8.5940 -8.5940 -8.5353 -8.5353 -8.1724 -8.1724 -8.0303 -8.0303 -6.6262 -6.6262 -6.6159 -6.6159 -6.0036 -6.0036 -5.1561 -5.1561 -4.7517 -4.7517 -4.7118 -4.7118 -4.5756 -4.5756 -4.5434 -4.5434 -3.7628 -3.7628 -3.6187 -3.6187 -3.3885 -3.3885 -3.3481 -3.3481 0.0334 0.0334 0.1479 0.1479 0.4300 0.4300 0.4698 0.4698 0.5112 0.5112 0.6016 0.6016 0.9549 0.9549 0.9879 0.9879 2.1935 2.1935 2.2430 2.2430 3.1434 3.1434 3.1671 3.1671 3.3522 3.3522 3.4924 3.4924 6.0452 6.0452 6.4556 6.4556 6.8762 6.8762 7.1237 7.1237 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 0.2059 ( 6118 PWs) bands (ev): -27.1380 -27.1380 -27.1277 -27.1277 -24.5162 -24.5162 -24.5031 -24.5031 -23.7144 -23.7144 -23.6642 -23.6642 -17.9818 -17.9818 -17.9712 -17.9712 -17.9520 -17.9520 -17.9387 -17.9387 -10.0786 -10.0786 -10.0169 -10.0169 -8.7226 -8.7226 -8.6705 -8.6705 -8.6391 -8.6391 -8.5587 -8.5587 -8.1664 -8.1664 -8.0662 -8.0662 -6.6131 -6.6131 -6.6052 -6.6052 -5.8899 -5.8899 -5.2894 -5.2894 -4.7387 -4.7387 -4.7108 -4.7108 -4.6007 -4.6007 -4.5716 -4.5716 -3.6611 -3.6611 -3.5685 -3.5685 -3.4060 -3.4060 -3.3712 -3.3712 0.0391 0.0391 0.1125 0.1125 0.4309 0.4309 0.4540 0.4540 0.5802 0.5802 0.6315 0.6315 0.8846 0.8846 0.8969 0.8969 2.2058 2.2058 2.2414 2.2414 3.1883 3.1883 3.2229 3.2229 3.3198 3.3198 3.4625 3.4625 6.0749 6.0749 6.3343 6.3343 7.0512 7.0512 7.1968 7.1968 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 0.3849-0.4117 ( 6094 PWs) bands (ev): -27.1328 -27.1328 -27.1328 -27.1328 -24.5099 -24.5099 -24.5099 -24.5099 -23.6893 -23.6893 -23.6893 -23.6893 -17.9667 -17.9667 -17.9667 -17.9667 -17.9550 -17.9550 -17.9550 -17.9550 -10.0264 -10.0264 -10.0264 -10.0264 -8.7125 -8.7125 -8.7125 -8.7125 -8.6141 -8.6141 -8.6141 -8.6141 -8.1298 -8.1298 -8.1298 -8.1298 -6.5984 -6.5984 -6.5984 -6.5984 -5.5993 -5.5993 -5.5993 -5.5993 -4.7174 -4.7174 -4.7174 -4.7174 -4.6104 -4.6104 -4.6104 -4.6104 -3.4881 -3.4881 -3.4881 -3.4881 -3.4620 -3.4620 -3.4620 -3.4620 0.0631 0.0631 0.0631 0.0631 0.4349 0.4349 0.4349 0.4349 0.7297 0.7297 0.7297 0.7297 0.7351 0.7351 0.7351 0.7351 2.2286 2.2286 2.2286 2.2286 3.2486 3.2486 3.2486 3.2486 3.3662 3.3662 3.3662 3.3662 6.1760 6.1760 6.1760 6.1760 7.2339 7.2339 7.2339 7.2339 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 ( 6104 PWs) bands (ev): -27.1360 -27.1360 -27.1280 -27.1280 -24.5146 -24.5146 -24.5039 -24.5039 -23.7263 -23.7263 -23.6544 -23.6544 -17.9932 -17.9932 -17.9798 -17.9798 -17.9518 -17.9518 -17.9331 -17.9331 -10.0895 -10.0895 -10.0353 -10.0353 -8.7297 -8.7297 -8.6781 -8.6781 -8.5767 -8.5767 -8.5251 -8.5251 -8.1343 -8.1343 -8.0622 -8.0622 -6.5614 -6.5614 -6.5078 -6.5078 -6.0338 -6.0338 -5.1562 -5.1562 -4.8091 -4.8091 -4.7592 -4.7592 -4.5678 -4.5678 -4.5354 -4.5354 -3.7824 -3.7824 -3.5282 -3.5282 -3.4481 -3.4481 -3.3344 -3.3344 -0.0988 -0.0988 0.0169 0.0169 0.4183 0.4183 0.4542 0.4542 0.5002 0.5002 0.6177 0.6177 0.9402 0.9402 0.9840 0.9840 2.1300 2.1300 2.1790 2.1790 3.1285 3.1285 3.1758 3.1758 3.3227 3.3227 3.5167 3.5167 6.1077 6.1077 6.4829 6.4829 7.0721 7.0721 7.1399 7.1399 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 0.2059 ( 6128 PWs) bands (ev): -27.1348 -27.1348 -27.1291 -27.1291 -24.5133 -24.5133 -24.5057 -24.5057 -23.7159 -23.7159 -23.6650 -23.6650 -17.9869 -17.9869 -17.9730 -17.9730 -17.9576 -17.9576 -17.9400 -17.9400 -10.0641 -10.0641 -10.0241 -10.0241 -8.7367 -8.7367 -8.6582 -8.6582 -8.6271 -8.6271 -8.5481 -8.5481 -8.1292 -8.1292 -8.0765 -8.0765 -6.5582 -6.5582 -6.5209 -6.5209 -5.9111 -5.9111 -5.2906 -5.2906 -4.7824 -4.7824 -4.7475 -4.7475 -4.5924 -4.5924 -4.5627 -4.5627 -3.6771 -3.6771 -3.5090 -3.5090 -3.4538 -3.4538 -3.3648 -3.3648 -0.0929 -0.0929 -0.0129 -0.0129 0.4205 0.4205 0.4430 0.4430 0.5715 0.5715 0.6418 0.6418 0.8802 0.8802 0.8958 0.8958 2.1431 2.1431 2.1783 2.1783 3.1828 3.1828 3.2094 3.2094 3.2857 3.2857 3.4782 3.4782 6.1659 6.1659 6.4245 6.4245 7.1563 7.1563 7.1983 7.1983 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 = 0.0000-0.5774-0.4117 ( 6104 PWs) bands (ev): -27.1319 -27.1319 -27.1319 -27.1319 -24.5098 -24.5098 -24.5098 -24.5098 -23.6905 -23.6905 -23.6905 -23.6905 -17.9720 -17.9720 -17.9720 -17.9720 -17.9565 -17.9565 -17.9565 -17.9565 -10.0251 -10.0251 -10.0251 -10.0251 -8.7138 -8.7138 -8.7138 -8.7138 -8.6023 -8.6023 -8.6023 -8.6023 -8.1069 -8.1069 -8.1069 -8.1069 -6.5447 -6.5447 -6.5447 -6.5447 -5.6069 -5.6069 -5.6069 -5.6069 -4.7457 -4.7457 -4.7457 -4.7457 -4.6010 -4.6010 -4.6010 -4.6010 -3.4937 -3.4937 -3.4937 -3.4937 -3.4666 -3.4666 -3.4666 -3.4666 -0.0640 -0.0640 -0.0640 -0.0640 0.4260 0.4260 0.4260 0.4260 0.7307 0.7307 0.7307 0.7307 0.7394 0.7394 0.7394 0.7394 2.1667 2.1667 2.1667 2.1667 3.2168 3.2168 3.2168 3.2168 3.3664 3.3664 3.3664 3.3664 6.2974 6.2974 6.2974 6.2974 7.2484 7.2484 7.2484 7.2484 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 ( 6117 PWs) bands (ev): -27.1418 -27.1418 -27.1249 -27.1249 -24.5200 -24.5200 -24.4986 -24.4986 -23.7240 -23.7240 -23.6536 -23.6536 -17.9853 -17.9853 -17.9787 -17.9787 -17.9411 -17.9411 -17.9320 -17.9320 -10.1181 -10.1181 -10.0232 -10.0232 -8.7356 -8.7356 -8.6664 -8.6664 -8.5965 -8.5965 -8.5448 -8.5448 -8.1864 -8.1864 -8.0191 -8.0191 -6.6711 -6.6711 -6.6556 -6.6556 -5.9895 -5.9895 -5.1561 -5.1561 -4.7167 -4.7167 -4.7091 -4.7091 -4.5658 -4.5658 -4.5470 -4.5470 -3.7173 -3.7173 -3.6786 -3.6786 -3.3852 -3.3852 -3.3495 -3.3495 0.1115 0.1115 0.2182 0.2182 0.4405 0.4405 0.4558 0.4558 0.5238 0.5238 0.5876 0.5876 0.9646 0.9646 0.9872 0.9872 2.2249 2.2249 2.2737 2.2737 3.1372 3.1372 3.1808 3.1808 3.3807 3.3807 3.4639 3.4639 6.0139 6.0139 6.4421 6.4421 6.7832 6.7832 7.1114 7.1114 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 0.2059 ( 6110 PWs) bands (ev): -27.1393 -27.1393 -27.1273 -27.1273 -24.5172 -24.5172 -24.5021 -24.5021 -23.7137 -23.7137 -23.6639 -23.6639 -17.9791 -17.9791 -17.9725 -17.9725 -17.9469 -17.9469 -17.9385 -17.9385 -10.0840 -10.0840 -10.0147 -10.0147 -8.7187 -8.7187 -8.6855 -8.6855 -8.6223 -8.6223 -8.5713 -8.5713 -8.1848 -8.1848 -8.0673 -8.0673 -6.6480 -6.6480 -6.6359 -6.6359 -5.8795 -5.8795 -5.2887 -5.2887 -4.7151 -4.7151 -4.7086 -4.7086 -4.5913 -4.5913 -4.5753 -4.5753 -3.6315 -3.6315 -3.6050 -3.6050 -3.4010 -3.4010 -3.3715 -3.3715 0.1173 0.1173 0.1831 0.1831 0.4336 0.4336 0.4424 0.4424 0.5885 0.5885 0.6223 0.6223 0.8881 0.8881 0.8965 0.8965 2.2367 2.2367 2.2715 2.2715 3.1942 3.1942 3.2214 3.2214 3.3670 3.3670 3.4323 3.4323 6.0298 6.0298 6.2848 6.2848 7.0052 7.0052 7.1920 7.1920 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 0.2887-0.4117 ( 6106 PWs) bands (ev): -27.1332 -27.1332 -27.1332 -27.1332 -24.5100 -24.5100 -24.5100 -24.5100 -23.6887 -23.6887 -23.6887 -23.6887 -17.9666 -17.9666 -17.9647 -17.9647 -17.9536 -17.9536 -17.9517 -17.9517 -10.0271 -10.0271 -10.0271 -10.0271 -8.7079 -8.7079 -8.7033 -8.7033 -8.6251 -8.6251 -8.6205 -8.6205 -8.1470 -8.1470 -8.1467 -8.1467 -6.6224 -6.6224 -6.6220 -6.6220 -5.5952 -5.5952 -5.5951 -5.5951 -4.7115 -4.7115 -4.7079 -4.7079 -4.6106 -4.6106 -4.6067 -4.6067 -3.4933 -3.4933 -3.4790 -3.4790 -3.4670 -3.4670 -3.4525 -3.4525 0.1344 0.1344 0.1421 0.1421 0.4247 0.4247 0.4325 0.4325 0.7205 0.7205 0.7222 0.7222 0.7396 0.7396 0.7412 0.7412 2.2585 2.2585 2.2587 2.2587 3.2657 3.2657 3.2758 3.2758 3.3563 3.3563 3.3667 3.3667 6.1155 6.1155 6.1156 6.1156 7.2244 7.2244 7.2248 7.2248 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 ( 6119 PWs) bands (ev): -27.1361 -27.1361 -27.1279 -27.1279 -24.5146 -24.5146 -24.5039 -24.5039 -23.7263 -23.7263 -23.6544 -23.6544 -17.9929 -17.9929 -17.9851 -17.9851 -17.9455 -17.9455 -17.9343 -17.9343 -10.0871 -10.0871 -10.0356 -10.0356 -8.7720 -8.7720 -8.6284 -8.6284 -8.5759 -8.5759 -8.5351 -8.5351 -8.1373 -8.1373 -8.0587 -8.0587 -6.5597 -6.5597 -6.5106 -6.5106 -6.0366 -6.0366 -5.1562 -5.1562 -4.8098 -4.8098 -4.7865 -4.7865 -4.5439 -4.5439 -4.5295 -4.5295 -3.7250 -3.7250 -3.5938 -3.5938 -3.4510 -3.4510 -3.3226 -3.3226 -0.0684 -0.0684 0.0288 0.0288 0.4039 0.4039 0.4242 0.4242 0.5194 0.5194 0.5992 0.5992 0.9477 0.9477 0.9773 0.9773 2.1275 2.1275 2.1707 2.1707 3.0998 3.0998 3.2151 3.2151 3.3422 3.3422 3.4915 3.4915 6.1073 6.1073 6.4831 6.4831 7.0671 7.0671 7.1510 7.1510 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 0.2059 ( 6115 PWs) bands (ev): -27.1349 -27.1349 -27.1290 -27.1290 -24.5133 -24.5133 -24.5057 -24.5057 -23.7159 -23.7159 -23.6650 -23.6650 -17.9871 -17.9871 -17.9797 -17.9797 -17.9502 -17.9502 -17.9404 -17.9404 -10.0623 -10.0623 -10.0248 -10.0248 -8.7506 -8.7506 -8.6448 -8.6448 -8.6111 -8.6111 -8.5616 -8.5616 -8.1331 -8.1331 -8.0779 -8.0779 -6.5558 -6.5558 -6.5208 -6.5208 -5.9125 -5.9125 -5.2905 -5.2905 -4.7874 -4.7874 -4.7710 -4.7710 -4.5684 -4.5684 -4.5549 -4.5549 -3.6407 -3.6407 -3.5546 -3.5546 -3.4537 -3.4537 -3.3584 -3.3584 -0.0616 -0.0616 0.0047 0.0047 0.3994 0.3994 0.4137 0.4137 0.5837 0.5837 0.6299 0.6299 0.8833 0.8833 0.8939 0.8939 2.1404 2.1404 2.1701 2.1701 3.1447 3.1447 3.2477 3.2477 3.3268 3.3268 3.4425 3.4425 6.1651 6.1651 6.4227 6.4227 7.1548 7.1548 7.2072 7.2072 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 0.4811-0.4117 ( 6116 PWs) bands (ev): -27.1319 -27.1319 -27.1319 -27.1319 -24.5098 -24.5098 -24.5098 -24.5098 -23.6905 -23.6905 -23.6905 -23.6905 -17.9770 -17.9770 -17.9748 -17.9748 -17.9537 -17.9537 -17.9515 -17.9515 -10.0250 -10.0250 -10.0250 -10.0250 -8.7048 -8.7048 -8.6976 -8.6976 -8.6155 -8.6155 -8.6088 -8.6088 -8.1129 -8.1129 -8.1119 -8.1119 -6.5420 -6.5420 -6.5412 -6.5412 -5.6070 -5.6070 -5.6068 -5.6068 -4.7623 -4.7623 -4.7580 -4.7580 -4.5873 -4.5873 -4.5826 -4.5826 -3.5108 -3.5108 -3.4882 -3.4882 -3.4748 -3.4748 -3.4518 -3.4518 -0.0415 -0.0415 -0.0314 -0.0314 0.3936 0.3936 0.4039 0.4039 0.7151 0.7151 0.7162 0.7162 0.7535 0.7535 0.7545 0.7545 2.1610 2.1610 2.1613 2.1613 3.2244 3.2244 3.2389 3.2389 3.3475 3.3475 3.3622 3.3622 6.2950 6.2950 6.2954 6.2954 7.2516 7.2516 7.2526 7.2526 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 ( 6111 PWs) bands (ev): -27.1316 -27.1316 -27.1316 -27.1316 -24.5093 -24.5093 -24.5093 -24.5093 -23.7271 -23.7271 -23.6546 -23.6546 -17.9945 -17.9945 -17.9922 -17.9922 -17.9402 -17.9402 -17.9378 -17.9378 -10.0569 -10.0569 -10.0568 -10.0568 -8.8045 -8.8045 -8.5857 -8.5857 -8.5685 -8.5685 -8.5439 -8.5439 -8.0961 -8.0961 -8.0960 -8.0960 -6.5242 -6.5242 -6.4583 -6.4583 -6.0555 -6.0555 -5.1562 -5.1562 -4.8396 -4.8396 -4.8345 -4.8345 -4.5224 -4.5224 -4.5171 -4.5171 -3.6342 -3.6342 -3.5810 -3.5810 -3.5565 -3.5565 -3.3075 -3.3075 -0.0714 -0.0714 -0.0552 -0.0552 0.3754 0.3754 0.3920 0.3920 0.5612 0.5612 0.5618 0.5618 0.9582 0.9582 0.9583 0.9583 2.0932 2.0932 2.1303 2.1303 3.0759 3.0759 3.2844 3.2844 3.3099 3.3099 3.4784 3.4784 6.1382 6.1382 6.4970 6.4970 7.1645 7.1645 7.1661 7.1661 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 0.2059 ( 6135 PWs) bands (ev): -27.1315 -27.1315 -27.1315 -27.1315 -24.5095 -24.5095 -24.5095 -24.5095 -23.7166 -23.7166 -23.6654 -23.6654 -17.9894 -17.9894 -17.9871 -17.9871 -17.9451 -17.9451 -17.9427 -17.9427 -10.0409 -10.0409 -10.0409 -10.0409 -8.7684 -8.7684 -8.6083 -8.6083 -8.5919 -8.5919 -8.5840 -8.5840 -8.1046 -8.1046 -8.1038 -8.1038 -6.5248 -6.5248 -6.4757 -6.4757 -5.9244 -5.9244 -5.2909 -5.2909 -4.8147 -4.8147 -4.8096 -4.8096 -4.5460 -4.5460 -4.5405 -4.5405 -3.5803 -3.5803 -3.5518 -3.5518 -3.5275 -3.5275 -3.3505 -3.3505 -0.0738 -0.0738 -0.0581 -0.0581 0.3657 0.3657 0.3816 0.3816 0.6072 0.6072 0.6075 0.6075 0.8878 0.8878 0.8883 0.8883 2.1060 2.1060 2.1299 2.1299 3.1141 3.1141 3.3063 3.3063 3.3318 3.3318 3.3979 3.3979 6.2102 6.2102 6.4617 6.4617 7.2115 7.2115 7.2130 7.2130 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 0.5774-0.4117 ( 6120 PWs) bands (ev): -27.1314 -27.1314 -27.1314 -27.1314 -24.5097 -24.5097 -24.5097 -24.5097 -23.6911 -23.6911 -23.6911 -23.6911 -17.9828 -17.9828 -17.9804 -17.9804 -17.9514 -17.9514 -17.9490 -17.9490 -10.0243 -10.0243 -10.0243 -10.0243 -8.6865 -8.6865 -8.6700 -8.6700 -8.6319 -8.6319 -8.6162 -8.6162 -8.1123 -8.1123 -8.1108 -8.1108 -6.5091 -6.5091 -6.5079 -6.5079 -5.6104 -5.6104 -5.6101 -5.6101 -4.7898 -4.7898 -4.7848 -4.7848 -4.5685 -4.5685 -4.5627 -4.5627 -3.5238 -3.5238 -3.4997 -3.4997 -3.4721 -3.4721 -3.4474 -3.4474 -0.0760 -0.0760 -0.0607 -0.0607 0.3560 0.3560 0.3715 0.3715 0.7067 0.7067 0.7076 0.7076 0.7636 0.7636 0.7645 0.7645 2.1239 2.1239 2.1244 2.1244 3.2225 3.2225 3.2477 3.2477 3.3276 3.3276 3.3532 3.3532 6.3536 6.3536 6.3542 6.3542 7.2603 7.2603 7.2617 7.2617 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 2.7789 ev ! total energy = -404.54363516 Ry Harris-Foulkes estimate = -404.54363516 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.66631192 Ry hartree contribution = 147.91015884 Ry xc contribution = -96.07576345 Ry ewald contribution = -227.71171862 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file N2O5.save init_run : 1.73s CPU 1.80s WALL ( 1 calls) electrons : 84.59s CPU 85.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.72s CPU 75.67s WALL ( 15 calls) sum_band : 9.42s CPU 9.55s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 0.26s CPU 0.27s WALL ( 16 calls) mix_rho : 0.07s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 651 calls) cegterg : 73.20s CPU 74.05s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.47s WALL ( 315 calls) addusdens : 0.22s CPU 0.22s WALL ( 15 calls) Called by *egterg: h_psi : 42.46s CPU 43.12s WALL ( 1403 calls) s_psi : 2.41s CPU 2.40s WALL ( 1403 calls) g_psi : 0.12s CPU 0.11s WALL ( 1067 calls) cdiaghg : 19.74s CPU 19.98s WALL ( 1382 calls) cegterg:over : 3.40s CPU 3.40s WALL ( 1067 calls) cegterg:upda : 2.71s CPU 2.73s WALL ( 1067 calls) cegterg:last : 0.93s CPU 0.96s WALL ( 315 calls) cdiaghg:chol : 1.09s CPU 1.19s WALL ( 1382 calls) cdiaghg:inve : 0.89s CPU 0.88s WALL ( 1382 calls) cdiaghg:para : 1.55s CPU 1.53s WALL ( 2764 calls) Called by h_psi: h_psi:vloc : 36.24s CPU 36.80s WALL ( 1403 calls) h_psi:vnl : 6.00s CPU 6.09s WALL ( 1403 calls) add_vuspsi : 2.66s CPU 2.74s WALL ( 1403 calls) General routines calbec : 4.55s CPU 4.58s WALL ( 1718 calls) fft : 0.16s CPU 0.16s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 40.36s CPU 40.99s WALL ( 386672 calls) interpolate : 0.08s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 13.97s CPU 14.02s WALL ( 387276 calls) PWSCF : 1m29.16s CPU 1m31.50s WALL This run was terminated on: 20:55:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=