Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 66 18 3991 2308 332 Max 96 67 19 3994 2335 336 Sum 6841 4765 1303 287475 167381 24117 bravais-lattice index = 14 lattice parameter (alat) = 17.4378 a.u. unit-cell volume = 2880.2328 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 57.0000 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)= 17.437825 celldm(2)= 1.000000 celldm(3)= 0.627220 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 0.627220 ) 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 1.594336 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 PseudoPot. # 4 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 Ba 10.00 137.32700 Ba( 1.00) Ir 17.00 192.21700 Ir( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3136101 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3136101 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3136101 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3136101 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( -0.3136101 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.3136101 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3985841), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7971682), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3985841), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7971682), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3985841), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7971682), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 287475 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 167381 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 592, 178) NL pseudopotentials 2.01 Mb ( 296, 446) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3993) G-vector shells 0.01 Mb ( 1912) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.43 Mb ( 592, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.42 Mb ( 446, 2, 178) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 147.89717, renormalised to 148.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 103.3 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 27.2 secs total energy = -1023.44550265 Ry Harris-Foulkes estimate = -1026.61432725 Ry estimated scf accuracy < 4.20065677 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 4.8 total cpu time spent up to now is 43.5 secs total energy = -1022.95812528 Ry Harris-Foulkes estimate = -1027.94779779 Ry estimated scf accuracy < 12.47146215 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 3.1 total cpu time spent up to now is 57.0 secs total energy = -1024.90415309 Ry Harris-Foulkes estimate = -1026.01452321 Ry estimated scf accuracy < 3.80504614 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.0 secs total energy = -1025.47575992 Ry Harris-Foulkes estimate = -1025.54967618 Ry estimated scf accuracy < 0.25454355 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 81.3 secs total energy = -1025.51164720 Ry Harris-Foulkes estimate = -1025.52191464 Ry estimated scf accuracy < 0.03742509 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 3.6 total cpu time spent up to now is 93.1 secs total energy = -1025.51701802 Ry Harris-Foulkes estimate = -1025.51719730 Ry estimated scf accuracy < 0.00082132 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-07, avg # of iterations = 7.1 total cpu time spent up to now is 111.1 secs total energy = -1025.51721987 Ry Harris-Foulkes estimate = -1025.51731841 Ry estimated scf accuracy < 0.00033022 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 121.3 secs total energy = -1025.51726501 Ry Harris-Foulkes estimate = -1025.51726621 Ry estimated scf accuracy < 0.00001261 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 3.6 total cpu time spent up to now is 135.5 secs total energy = -1025.51726972 Ry Harris-Foulkes estimate = -1025.51727000 Ry estimated scf accuracy < 0.00000291 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 146.8 secs total energy = -1025.51726983 Ry Harris-Foulkes estimate = -1025.51727004 Ry estimated scf accuracy < 0.00000112 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.7 secs total energy = -1025.51726999 Ry Harris-Foulkes estimate = -1025.51726999 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 170.7 secs total energy = -1025.51726999 Ry Harris-Foulkes estimate = -1025.51727000 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 181.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20895 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6473 -50.6473 -37.3914 -37.3914 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.4098 -19.4098 -19.3504 -19.3504 -19.3502 -19.3502 -19.3499 -19.3499 -19.3498 -19.3498 -19.3205 -19.3205 -10.1387 -10.1387 -10.1338 -10.1338 -10.1285 -10.1285 -10.1270 -10.1270 -10.1251 -10.1251 -10.1019 -10.1019 -6.2270 -6.2270 -6.1602 -6.1602 -6.1421 -6.1421 -6.0613 -6.0613 -6.0427 -6.0427 -5.9428 -5.9428 -4.4559 -4.4559 -4.4245 -4.4245 -4.3540 -4.3540 -4.3004 -4.3004 -4.1704 -4.1704 -4.1054 -4.1054 -4.0892 -4.0892 -4.0802 -4.0802 -4.0439 -4.0439 -4.0142 -4.0142 -3.9318 -3.9318 -3.8936 -3.8936 -0.9334 -0.9334 -0.8034 -0.8034 -0.0475 -0.0475 -0.0335 -0.0335 -0.0206 -0.0206 0.0547 0.0547 2.2869 2.2869 2.3472 2.3472 2.4285 2.4285 2.4826 2.4826 2.5142 2.5142 2.6747 2.6747 3.3299 3.3299 3.3387 3.3387 3.4171 3.4171 3.4198 3.4198 3.4236 3.4236 3.4459 3.4459 3.4589 3.4589 3.4896 3.4896 3.5940 3.5940 3.6039 3.6039 3.7744 3.7744 3.8196 3.8196 5.6725 5.6725 5.7598 5.7598 6.0991 6.0991 6.2803 6.2803 6.5206 6.5206 6.5653 6.5653 6.8308 6.8308 6.8564 6.8564 7.3377 7.3377 7.3646 7.3646 7.6479 7.6479 7.9933 7.9933 9.3641 9.3641 9.8055 9.8055 9.8470 9.8470 10.5367 10.5367 10.7488 10.7488 10.7968 10.7968 10.9132 10.9132 10.9722 10.9722 11.2077 11.2077 11.2296 11.2296 11.2683 11.2683 11.3889 11.3889 11.3989 11.3989 11.4047 11.4047 12.1835 12.1835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 20918 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3914 -37.3914 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.3951 -19.3951 -19.3485 -19.3485 -19.3484 -19.3484 -19.3482 -19.3482 -19.3481 -19.3481 -19.3319 -19.3319 -10.1908 -10.1908 -10.1866 -10.1866 -10.1827 -10.1827 -10.1813 -10.1813 -10.1796 -10.1796 -10.1590 -10.1590 -6.1261 -6.1261 -6.0983 -6.0983 -6.0868 -6.0868 -6.0031 -6.0031 -5.9806 -5.9806 -5.9267 -5.9267 -4.3362 -4.3362 -4.2695 -4.2695 -4.2670 -4.2670 -4.2219 -4.2219 -4.0789 -4.0789 -4.0619 -4.0619 -4.0385 -4.0385 -4.0089 -4.0089 -4.0046 -4.0046 -3.9682 -3.9682 -3.9299 -3.9299 -3.8661 -3.8661 -0.9267 -0.9267 -0.8354 -0.8354 -0.0667 -0.0667 -0.0502 -0.0502 -0.0425 -0.0425 0.0192 0.0192 2.2617 2.2617 2.3126 2.3126 2.3947 2.3947 2.4392 2.4392 2.5237 2.5237 2.6569 2.6569 2.9318 2.9318 2.9702 2.9702 2.9822 2.9822 3.0294 3.0294 3.2525 3.2525 3.2889 3.2889 3.3485 3.3485 3.4211 3.4211 3.5181 3.5181 3.5220 3.5220 3.5742 3.5742 3.6084 3.6084 5.6983 5.6983 5.7643 5.7643 6.1483 6.1483 6.2878 6.2878 6.6150 6.6150 6.6515 6.6515 6.9351 6.9351 6.9636 6.9636 7.3244 7.3244 7.3320 7.3320 8.0039 8.0039 8.2948 8.2948 9.5491 9.5491 10.2522 10.2522 10.2729 10.2729 10.2950 10.2950 10.5564 10.5564 10.6437 10.6437 11.0047 11.0047 11.0212 11.0212 11.3008 11.3008 11.3643 11.3643 11.3788 11.3788 11.4639 11.4639 11.6746 11.6746 11.7126 11.7126 12.0806 12.0806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.7972 ( 20942 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3913 -37.3913 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.3618 -19.3618 -19.3618 -19.3618 -19.3466 -19.3466 -19.3466 -19.3466 -19.3465 -19.3465 -19.3465 -19.3465 -10.2386 -10.2386 -10.2386 -10.2386 -10.2356 -10.2356 -10.2356 -10.2356 -10.2220 -10.2220 -10.2220 -10.2220 -6.0389 -6.0389 -6.0389 -6.0389 -5.9734 -5.9734 -5.9734 -5.9734 -5.9378 -5.9378 -5.9378 -5.9378 -4.2532 -4.2532 -4.2532 -4.2532 -4.0807 -4.0807 -4.0807 -4.0807 -4.0730 -4.0730 -4.0730 -4.0730 -3.9365 -3.9365 -3.9365 -3.9365 -3.8720 -3.8720 -3.8720 -3.8720 -3.8641 -3.8641 -3.8641 -3.8641 -0.8887 -0.8887 -0.8887 -0.8887 -0.0792 -0.0792 -0.0792 -0.0792 -0.0305 -0.0305 -0.0305 -0.0305 2.2435 2.2435 2.2435 2.2435 2.3460 2.3460 2.3460 2.3460 2.5912 2.5912 2.5912 2.5912 2.6137 2.6137 2.6137 2.6137 2.6278 2.6278 2.6278 2.6278 2.8353 2.8353 2.8353 2.8353 3.3268 3.3268 3.3268 3.3268 3.4949 3.4949 3.4949 3.4949 3.5718 3.5718 3.5718 3.5718 5.7580 5.7580 5.7580 5.7580 6.2574 6.2574 6.2574 6.2574 6.7372 6.7372 6.7372 6.7372 7.1571 7.1571 7.1571 7.1571 7.1774 7.1774 7.1774 7.1774 8.4532 8.4532 8.4532 8.4532 10.0034 10.0034 10.0034 10.0034 10.3900 10.3900 10.3900 10.3900 11.1192 11.1192 11.1192 11.1192 11.1225 11.1225 11.1225 11.1225 11.4814 11.4814 11.4814 11.4814 11.5826 11.5826 11.5826 11.5826 12.1104 12.1104 12.1104 12.1104 12.2614 12.2614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 20888 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6473 -50.6473 -37.3914 -37.3914 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.3991 -19.3991 -19.3734 -19.3734 -19.3639 -19.3639 -19.3392 -19.3392 -19.3327 -19.3327 -19.3222 -19.3222 -10.1554 -10.1554 -10.1487 -10.1487 -10.1298 -10.1298 -10.1175 -10.1175 -10.1068 -10.1068 -10.0993 -10.0993 -6.2161 -6.2161 -6.1733 -6.1733 -6.1367 -6.1367 -6.0548 -6.0548 -6.0254 -6.0254 -5.9604 -5.9604 -4.4623 -4.4623 -4.3996 -4.3996 -4.3413 -4.3413 -4.2510 -4.2510 -4.1962 -4.1962 -4.1606 -4.1606 -4.0898 -4.0898 -4.0455 -4.0455 -4.0213 -4.0213 -3.9924 -3.9924 -3.9543 -3.9543 -3.9070 -3.9070 -1.0772 -1.0772 -0.9987 -0.9987 -0.0373 -0.0373 0.0003 0.0003 0.0261 0.0261 0.0709 0.0709 2.3705 2.3705 2.4141 2.4141 2.6081 2.6081 2.6836 2.6836 2.7304 2.7304 2.8190 2.8190 3.1996 3.1996 3.2744 3.2744 3.3487 3.3487 3.3585 3.3585 3.3946 3.3946 3.4121 3.4121 3.4515 3.4515 3.4565 3.4565 3.5462 3.5462 3.5592 3.5592 3.7584 3.7584 3.7906 3.7906 5.6630 5.6630 5.7224 5.7224 6.0831 6.0831 6.1949 6.1949 6.5335 6.5335 6.5546 6.5546 6.6114 6.6114 6.9694 6.9694 7.1390 7.1390 7.2627 7.2627 7.9032 7.9032 8.1206 8.1206 9.7908 9.7908 9.9232 9.9232 10.2061 10.2061 10.3663 10.3663 10.4403 10.4403 10.5706 10.5706 10.7373 10.7373 10.9063 10.9063 10.9442 10.9442 11.1257 11.1257 11.2096 11.2096 11.2884 11.2884 11.3538 11.3538 11.5668 11.5668 11.9639 11.9639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 20935 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3914 -37.3914 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.3866 -19.3866 -19.3660 -19.3660 -19.3583 -19.3583 -19.3416 -19.3416 -19.3367 -19.3367 -19.3310 -19.3310 -10.2089 -10.2089 -10.2032 -10.2032 -10.1823 -10.1823 -10.1729 -10.1729 -10.1610 -10.1610 -10.1543 -10.1543 -6.1271 -6.1271 -6.0958 -6.0958 -6.0703 -6.0703 -6.0091 -6.0091 -5.9771 -5.9771 -5.9322 -5.9322 -4.3317 -4.3317 -4.2574 -4.2574 -4.2356 -4.2356 -4.1832 -4.1832 -4.1136 -4.1136 -4.0792 -4.0792 -4.0504 -4.0504 -4.0245 -4.0245 -3.9878 -3.9878 -3.9395 -3.9395 -3.9236 -3.9236 -3.8770 -3.8770 -1.0884 -1.0884 -1.0328 -1.0328 -0.0492 -0.0492 -0.0128 -0.0128 -0.0043 -0.0043 0.0391 0.0391 2.3454 2.3454 2.3871 2.3871 2.5796 2.5796 2.6460 2.6460 2.7106 2.7106 2.7967 2.7967 2.9353 2.9353 2.9670 2.9670 3.0121 3.0121 3.0419 3.0419 3.2009 3.2009 3.2357 3.2357 3.2627 3.2627 3.3282 3.3282 3.3828 3.3828 3.4552 3.4552 3.5337 3.5337 3.5532 3.5532 5.6923 5.6923 5.7355 5.7355 6.1264 6.1264 6.2261 6.2261 6.6263 6.6263 6.6439 6.6439 6.7199 6.7199 7.0396 7.0396 7.1224 7.1224 7.2714 7.2714 8.2285 8.2285 8.4177 8.4177 9.9402 9.9402 10.3126 10.3126 10.4101 10.4101 10.5022 10.5022 10.5818 10.5818 10.6863 10.6863 10.7792 10.7792 10.8514 10.8514 11.0434 11.0434 11.1568 11.1568 11.2228 11.2228 11.2978 11.2978 11.4974 11.4974 11.6265 11.6265 12.0801 12.0801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.7972 ( 20944 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3914 -37.3914 -37.3914 -37.3914 -36.8968 -36.8968 -36.8968 -36.8968 -19.3601 -19.3601 -19.3601 -19.3601 -19.3479 -19.3479 -19.3478 -19.3478 -19.3469 -19.3469 -19.3469 -19.3469 -10.2580 -10.2580 -10.2571 -10.2571 -10.2307 -10.2307 -10.2282 -10.2282 -10.2112 -10.2112 -10.2096 -10.2096 -6.0312 -6.0312 -6.0195 -6.0195 -5.9970 -5.9970 -5.9786 -5.9786 -5.9352 -5.9352 -5.9285 -5.9285 -4.2207 -4.2207 -4.2032 -4.2032 -4.1476 -4.1476 -4.1209 -4.1209 -4.0419 -4.0419 -4.0371 -4.0371 -3.9234 -3.9234 -3.9227 -3.9227 -3.8856 -3.8856 -3.8791 -3.8791 -3.8627 -3.8627 -3.8597 -3.8597 -1.0791 -1.0791 -1.0781 -1.0781 -0.0487 -0.0487 -0.0445 -0.0445 -0.0072 -0.0072 -0.0008 -0.0008 2.3170 2.3170 2.3404 2.3404 2.5037 2.5037 2.5117 2.5117 2.5899 2.5899 2.6110 2.6110 2.6540 2.6540 2.6632 2.6632 2.7820 2.7820 2.7913 2.7913 2.8297 2.8297 2.8358 2.8358 3.2194 3.2194 3.2297 3.2297 3.3625 3.3625 3.3826 3.3826 3.5083 3.5083 3.5188 3.5188 5.7463 5.7463 5.7466 5.7466 6.2239 6.2239 6.2241 6.2241 6.7343 6.7343 6.7349 6.7349 6.9504 6.9504 6.9513 6.9513 7.1879 7.1879 7.1889 7.1889 8.6090 8.6090 8.6102 8.6102 10.2632 10.2632 10.2758 10.2758 10.5644 10.5644 10.5662 10.5662 10.9452 10.9452 11.0009 11.0009 11.0927 11.0927 11.1282 11.1282 11.3014 11.3014 11.3445 11.3445 11.4647 11.4647 11.5105 11.5105 11.8789 11.8789 11.8980 11.8980 12.0719 12.0719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 20931 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3914 -37.3914 -37.3914 -37.3914 -36.8968 -36.8968 -36.8968 -36.8968 -19.3834 -19.3834 -19.3833 -19.3833 -19.3771 -19.3771 -19.3303 -19.3303 -19.3303 -19.3303 -19.3262 -19.3262 -10.1609 -10.1609 -10.1577 -10.1577 -10.1173 -10.1173 -10.1131 -10.1131 -10.1063 -10.1063 -10.1035 -10.1035 -6.1915 -6.1915 -6.1860 -6.1860 -6.1570 -6.1570 -6.0394 -6.0394 -6.0006 -6.0006 -5.9873 -5.9873 -4.4434 -4.4434 -4.3790 -4.3790 -4.3738 -4.3738 -4.2391 -4.2391 -4.2125 -4.2125 -4.1491 -4.1491 -4.0658 -4.0658 -4.0542 -4.0542 -4.0199 -4.0199 -3.9907 -3.9907 -3.9465 -3.9465 -3.9263 -3.9263 -1.1177 -1.1177 -1.0986 -1.0986 -0.0426 -0.0426 0.0314 0.0314 0.0421 0.0421 0.0444 0.0444 2.4840 2.4840 2.5702 2.5702 2.6714 2.6714 2.7828 2.7828 2.7837 2.7837 2.7883 2.7883 3.2184 3.2184 3.2783 3.2783 3.3070 3.3070 3.3497 3.3497 3.3732 3.3732 3.3886 3.3886 3.4098 3.4098 3.4132 3.4132 3.4993 3.4993 3.4998 3.4998 3.7608 3.7608 3.7648 3.7648 5.6643 5.6643 5.6944 5.6944 6.1000 6.1000 6.1338 6.1338 6.5185 6.5185 6.5427 6.5427 6.5549 6.5549 7.0092 7.0092 7.1034 7.1034 7.1713 7.1713 8.1263 8.1263 8.1265 8.1265 9.8728 9.8728 10.1952 10.1952 10.1979 10.1979 10.3321 10.3321 10.3582 10.3582 10.4046 10.4046 10.4067 10.4067 11.0813 11.0813 11.0992 11.0992 11.1001 11.1001 11.2688 11.2688 11.3051 11.3051 11.3446 11.3446 11.7193 11.7194 11.7350 11.7350 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 20937 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3914 -37.3914 -37.3914 -37.3914 -36.8968 -36.8968 -36.8968 -36.8968 -19.3743 -19.3743 -19.3743 -19.3743 -19.3679 -19.3679 -19.3359 -19.3359 -19.3359 -19.3359 -19.3320 -19.3320 -10.2150 -10.2150 -10.2119 -10.2119 -10.1698 -10.1698 -10.1674 -10.1674 -10.1612 -10.1612 -10.1586 -10.1586 -6.1142 -6.1142 -6.1012 -6.1012 -6.0763 -6.0763 -6.0077 -6.0077 -5.9611 -5.9611 -5.9458 -5.9458 -4.3155 -4.3155 -4.2629 -4.2629 -4.2146 -4.2146 -4.1741 -4.1741 -4.1400 -4.1400 -4.0775 -4.0775 -4.0443 -4.0443 -4.0310 -4.0310 -3.9844 -3.9844 -3.9292 -3.9292 -3.9206 -3.9206 -3.8853 -3.8853 -1.1435 -1.1435 -1.1246 -1.1246 -0.0520 -0.0520 0.0031 0.0031 0.0138 0.0138 0.0225 0.0225 2.4573 2.4573 2.5328 2.5328 2.6449 2.6449 2.7479 2.7479 2.7718 2.7718 2.7764 2.7764 2.9276 2.9276 2.9625 2.9625 3.0165 3.0165 3.0508 3.0508 3.2033 3.2033 3.2164 3.2164 3.2995 3.2995 3.3129 3.3129 3.3456 3.3456 3.4037 3.4037 3.4116 3.4116 3.4673 3.4673 5.6943 5.6943 5.7147 5.7147 6.1258 6.1258 6.1847 6.1847 6.6097 6.6097 6.6421 6.6421 6.6538 6.6538 6.9899 6.9899 7.1623 7.1623 7.2026 7.2026 8.4217 8.4217 8.4235 8.4235 10.2017 10.2017 10.3770 10.3770 10.4164 10.4164 10.4308 10.4308 10.5672 10.5672 10.6116 10.6116 10.6438 10.6438 10.8237 10.8237 10.8380 10.8380 11.0291 11.0291 11.5250 11.5250 11.5273 11.5273 11.6712 11.6712 11.7194 11.7194 11.7651 11.7651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5774-0.7972 ( 20928 PWs) bands (ev): -83.7844 -83.7844 -83.7844 -83.7844 -50.6474 -50.6474 -50.6474 -50.6474 -37.3913 -37.3913 -37.3913 -37.3913 -36.8968 -36.8968 -36.8968 -36.8968 -19.3592 -19.3592 -19.3591 -19.3591 -19.3483 -19.3483 -19.3482 -19.3482 -19.3475 -19.3475 -19.3475 -19.3475 -10.2666 -10.2666 -10.2634 -10.2634 -10.2200 -10.2200 -10.2180 -10.2180 -10.2146 -10.2146 -10.2133 -10.2133 -6.0249 -6.0249 -6.0065 -6.0065 -5.9975 -5.9975 -5.9927 -5.9927 -5.9446 -5.9446 -5.9187 -5.9187 -4.2010 -4.2010 -4.1848 -4.1848 -4.1453 -4.1453 -4.1288 -4.1288 -4.0661 -4.0661 -4.0241 -4.0241 -3.9143 -3.9143 -3.9139 -3.9139 -3.9053 -3.9053 -3.8830 -3.8830 -3.8673 -3.8673 -3.8438 -3.8438 -1.1647 -1.1647 -1.1456 -1.1456 -0.0451 -0.0451 -0.0414 -0.0414 -0.0055 -0.0055 0.0033 0.0033 2.4378 2.4378 2.5077 2.5077 2.5103 2.5103 2.5559 2.5559 2.5660 2.5660 2.5879 2.5879 2.7213 2.7213 2.7658 2.7658 2.8011 2.8011 2.8057 2.8057 2.8106 2.8106 2.8208 2.8208 3.2670 3.2670 3.2904 3.2904 3.3113 3.3113 3.3119 3.3119 3.3570 3.3570 3.4036 3.4036 5.7331 5.7331 5.7482 5.7482 6.1977 6.1977 6.2146 6.2146 6.7125 6.7125 6.7524 6.7524 6.8269 6.8269 6.8886 6.8886 7.1870 7.1870 7.2182 7.2182 8.6929 8.6929 8.6990 8.6990 10.4582 10.4582 10.4809 10.4809 10.4942 10.4942 10.5823 10.5823 10.7332 10.7332 10.7359 10.7359 11.3037 11.3037 11.3624 11.3624 11.3847 11.3847 11.4382 11.4382 11.4704 11.4704 11.4983 11.4983 11.7161 11.7161 11.8507 11.8507 11.8768 11.8768 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 9.0040 ev ! total energy = -1025.51726999 Ry Harris-Foulkes estimate = -1025.51726999 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -478.17487622 Ry hartree contribution = 296.08765687 Ry xc contribution = -260.32527747 Ry ewald contribution = -583.10477317 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ba3IrxCNx3.save init_run : 4.34s CPU 4.55s WALL ( 1 calls) electrons : 166.35s CPU 169.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.58s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 143.62s CPU 144.84s WALL ( 13 calls) sum_band : 19.95s CPU 20.91s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.14s WALL ( 14 calls) newd : 2.55s CPU 3.62s WALL ( 14 calls) mix_rho : 0.13s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 243 calls) cegterg : 138.64s CPU 139.74s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.49s WALL ( 117 calls) addusdens : 1.26s CPU 2.05s WALL ( 13 calls) Called by *egterg: h_psi : 85.82s CPU 86.76s WALL ( 565 calls) s_psi : 8.63s CPU 8.58s WALL ( 565 calls) g_psi : 0.10s CPU 0.13s WALL ( 439 calls) cdiaghg : 30.40s CPU 30.53s WALL ( 556 calls) cegterg:over : 6.37s CPU 6.41s WALL ( 439 calls) cegterg:upda : 5.08s CPU 5.05s WALL ( 439 calls) cegterg:last : 1.94s CPU 1.93s WALL ( 117 calls) cdiaghg:chol : 1.39s CPU 1.43s WALL ( 556 calls) cdiaghg:inve : 1.12s CPU 1.15s WALL ( 556 calls) cdiaghg:para : 2.35s CPU 2.46s WALL ( 1112 calls) Called by h_psi: h_psi:vloc : 70.11s CPU 71.01s WALL ( 565 calls) h_psi:vnl : 15.45s CPU 15.48s WALL ( 565 calls) add_vuspsi : 7.58s CPU 7.58s WALL ( 565 calls) General routines calbec : 10.69s CPU 10.72s WALL ( 682 calls) fft : 0.46s CPU 0.43s WALL ( 418 calls) ffts : 0.06s CPU 0.07s WALL ( 108 calls) fftw : 80.12s CPU 81.07s WALL ( 263960 calls) interpolate : 0.16s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 43.21s CPU 44.08s WALL ( 264486 calls) PWSCF : 2m59.36s CPU 3m 9.25s WALL This run was terminated on: 4:29:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=