Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:58 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 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 84 82 22 3310 3196 454 Max 85 83 23 3315 3211 459 Sum 6079 5935 1627 238457 230633 32845 bravais-lattice index = 14 lattice parameter (alat) = 16.4280 a.u. unit-cell volume = 2388.0796 (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 = 80.0000 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)= 16.428031 celldm(2)= 1.000000 celldm(3)= 0.621959 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 0.621959 ) 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 1.607823 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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. # 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 Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.3109794 ) 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 ) ( 0.3109794 ) 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 ) ( 0.3109794 ) 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 ) ( 0.3109794 ) 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 ) ( 0.3109794 ) 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 ) ( 0.3109794 ) 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 0.4019558), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8039117), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4019558), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8039117), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4019558), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8039117), 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: 238457 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 230633 G-vectors FFT dimensions: ( 96, 96, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.23 Mb ( 822, 178) NL pseudopotentials 2.76 Mb ( 411, 440) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3312) G-vector shells 0.01 Mb ( 1615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.93 Mb ( 822, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.39 Mb ( 440, 2, 178) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 147.95353, renormalised to 148.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 98.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 23.3 secs total energy = -1178.46810714 Ry Harris-Foulkes estimate = -1182.91453742 Ry estimated scf accuracy < 5.78297607 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 4.0 total cpu time spent up to now is 38.9 secs total energy = -1177.20807190 Ry Harris-Foulkes estimate = -1187.29589312 Ry estimated scf accuracy < 29.95131976 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 3.6 total cpu time spent up to now is 53.1 secs total energy = -1179.91028613 Ry Harris-Foulkes estimate = -1182.28883233 Ry estimated scf accuracy < 10.39690090 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 3.1 total cpu time spent up to now is 64.7 secs total energy = -1181.56336187 Ry Harris-Foulkes estimate = -1181.81789779 Ry estimated scf accuracy < 2.83304231 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.2 total cpu time spent up to now is 74.2 secs total energy = -1181.33932170 Ry Harris-Foulkes estimate = -1181.62454730 Ry estimated scf accuracy < 1.39838187 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.1 secs total energy = -1181.48401128 Ry Harris-Foulkes estimate = -1181.50592476 Ry estimated scf accuracy < 0.11850038 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 4.2 total cpu time spent up to now is 95.8 secs total energy = -1181.49914676 Ry Harris-Foulkes estimate = -1181.50000786 Ry estimated scf accuracy < 0.00735433 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 7.6 total cpu time spent up to now is 110.9 secs total energy = -1181.49960540 Ry Harris-Foulkes estimate = -1181.49970065 Ry estimated scf accuracy < 0.00067675 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 2.4 total cpu time spent up to now is 121.3 secs total energy = -1181.49967237 Ry Harris-Foulkes estimate = -1181.49967262 Ry estimated scf accuracy < 0.00000472 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 136.2 secs total energy = -1181.49967683 Ry Harris-Foulkes estimate = -1181.49967717 Ry estimated scf accuracy < 0.00000136 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 147.3 secs total energy = -1181.49967701 Ry Harris-Foulkes estimate = -1181.49967703 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 159.2 secs total energy = -1181.49967702 Ry Harris-Foulkes estimate = -1181.49967703 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 1.8 total cpu time spent up to now is 169.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28883 PWs) bands (ev): -84.3746 -84.3746 -84.3743 -84.3743 -50.1447 -50.1447 -50.1446 -50.1446 -48.6225 -48.6225 -48.6224 -48.6224 -47.9637 -47.9637 -47.9635 -47.9635 -27.3382 -27.3382 -27.3144 -27.3144 -27.3144 -27.3144 -27.3128 -27.3128 -27.3128 -27.3128 -27.2993 -27.2993 -10.7832 -10.7832 -10.7275 -10.7275 -10.6196 -10.6196 -10.5862 -10.5862 -10.5379 -10.5379 -10.4903 -10.4903 -10.2425 -10.2425 -10.1723 -10.1723 -10.1543 -10.1543 -10.0878 -10.0878 -9.9286 -9.9286 -9.8932 -9.8932 -9.2002 -9.2002 -9.1457 -9.1457 -9.1249 -9.1249 -9.1086 -9.1086 -9.0222 -9.0222 -9.0079 -9.0079 -8.9948 -8.9948 -8.9811 -8.9811 -8.9627 -8.9627 -8.9026 -8.9026 -8.8508 -8.8508 -8.8032 -8.8032 -1.0125 -1.0125 -0.9967 -0.9967 -0.0978 -0.0978 -0.0956 -0.0956 -0.0896 -0.0896 -0.0741 -0.0741 1.9505 1.9505 2.0803 2.0803 2.1042 2.1042 2.1180 2.1180 2.1233 2.1233 2.3021 2.3021 2.8383 2.8383 2.8952 2.8952 2.9007 2.9007 2.9110 2.9110 2.9116 2.9116 2.9187 2.9187 2.9719 2.9719 2.9812 2.9812 3.0029 3.0029 3.1470 3.1470 3.1647 3.1647 3.2557 3.2557 5.9794 5.9794 6.0273 6.0273 6.1582 6.1582 6.2059 6.2059 6.2244 6.2244 6.2358 6.2358 6.3632 6.3632 6.4950 6.4950 6.7434 6.7434 6.7895 6.7895 7.2019 7.2019 7.4547 7.4547 9.0904 9.0904 9.7514 9.7514 9.7704 9.7704 10.0497 10.0497 10.0709 10.0709 10.1184 10.1184 10.4005 10.4005 10.4362 10.4362 10.4772 10.4772 10.5990 10.5990 10.6005 10.6005 10.6589 10.6589 10.6723 10.6723 10.7355 10.7355 12.0931 12.0934 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 0.4020 ( 28919 PWs) bands (ev): -84.3747 -84.3747 -84.3745 -84.3745 -50.1448 -50.1448 -50.1447 -50.1447 -48.6225 -48.6225 -48.6225 -48.6225 -47.9636 -47.9636 -47.9636 -47.9636 -27.3321 -27.3321 -27.3138 -27.3138 -27.3137 -27.3137 -27.3126 -27.3126 -27.3126 -27.3126 -27.3046 -27.3046 -10.9656 -10.9656 -10.9331 -10.9331 -10.8774 -10.8774 -10.8563 -10.8563 -10.8048 -10.8048 -10.7907 -10.7907 -10.0603 -10.0603 -10.0562 -10.0562 -10.0002 -10.0002 -9.9398 -9.9398 -9.8499 -9.8499 -9.8150 -9.8150 -9.0878 -9.0878 -9.0853 -9.0853 -9.0767 -9.0767 -8.9859 -8.9859 -8.9758 -8.9758 -8.9676 -8.9676 -8.9124 -8.9124 -8.7835 -8.7835 -8.7622 -8.7622 -8.7574 -8.7574 -8.7296 -8.7296 -8.7020 -8.7020 -1.0341 -1.0341 -1.0233 -1.0233 -0.1304 -0.1304 -0.1272 -0.1272 -0.1259 -0.1259 -0.1133 -0.1133 1.9414 1.9414 2.0158 2.0158 2.0236 2.0236 2.0272 2.0272 2.0345 2.0345 2.2531 2.2531 2.5188 2.5188 2.6105 2.6105 2.6139 2.6139 2.6642 2.6642 2.6646 2.6646 2.8073 2.8073 2.9068 2.9068 2.9356 2.9356 2.9668 2.9668 2.9741 2.9741 3.0997 3.0997 3.1101 3.1101 6.0194 6.0194 6.0683 6.0683 6.1343 6.1343 6.1836 6.1836 6.3169 6.3169 6.3389 6.3389 6.5230 6.5230 6.6132 6.6132 6.6888 6.6888 6.7314 6.7314 7.4015 7.4015 7.6330 7.6330 9.3237 9.3237 9.9706 9.9706 10.1369 10.1369 10.1505 10.1505 10.3048 10.3048 10.3575 10.3575 10.3708 10.3708 10.4418 10.4418 10.6035 10.6035 10.6305 10.6305 10.7331 10.7331 10.7540 10.7540 10.9784 10.9784 10.9886 10.9886 11.9131 11.9133 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 0.0000-0.8039 ( 28794 PWs) bands (ev): -84.3741 -84.3741 -84.3741 -84.3741 -50.1446 -50.1446 -50.1446 -50.1446 -48.6224 -48.6224 -48.6224 -48.6224 -47.9634 -47.9634 -47.9634 -47.9634 -27.3180 -27.3180 -27.3180 -27.3180 -27.3128 -27.3128 -27.3128 -27.3128 -27.3128 -27.3128 -27.3128 -27.3128 -11.0971 -11.0971 -11.0971 -11.0971 -11.0350 -11.0350 -11.0350 -11.0350 -10.9754 -10.9754 -10.9754 -10.9754 -9.9894 -9.9894 -9.9894 -9.9894 -9.9176 -9.9176 -9.9176 -9.9176 -9.7919 -9.7919 -9.7919 -9.7919 -9.0755 -9.0755 -9.0755 -9.0755 -9.0181 -9.0181 -9.0181 -9.0181 -8.9543 -8.9543 -8.9543 -8.9543 -8.6255 -8.6255 -8.6255 -8.6255 -8.5718 -8.5718 -8.5718 -8.5718 -8.5496 -8.5496 -8.5496 -8.5496 -1.0515 -1.0515 -1.0515 -1.0515 -0.1635 -0.1635 -0.1635 -0.1635 -0.1538 -0.1538 -0.1538 -0.1538 1.8863 1.8863 1.8863 1.8863 1.8925 1.8925 1.8925 1.8925 1.9666 1.9666 1.9666 1.9666 2.4279 2.4279 2.4279 2.4279 2.4339 2.4339 2.4339 2.4339 2.4567 2.4567 2.4567 2.4567 2.8431 2.8431 2.8431 2.8431 3.0139 3.0139 3.0139 3.0139 3.0231 3.0231 3.0231 3.0231 6.0914 6.0914 6.0914 6.0914 6.1414 6.1414 6.1414 6.1414 6.5181 6.5181 6.5181 6.5181 6.5501 6.5501 6.5501 6.5501 6.7346 6.7346 6.7346 6.7346 7.6166 7.6166 7.6166 7.6166 9.8529 9.8529 9.8529 9.8529 10.3433 10.3433 10.3433 10.3433 10.5588 10.5588 10.5588 10.5588 10.5714 10.5714 10.5714 10.5714 11.0838 11.0838 11.0838 11.0838 11.0867 11.0867 11.0867 11.0867 11.5402 11.5402 11.5402 11.5402 11.5600 11.5600 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 ( 28896 PWs) bands (ev): -84.3746 -84.3746 -84.3744 -84.3744 -50.1447 -50.1447 -50.1447 -50.1447 -48.6225 -48.6225 -48.6225 -48.6225 -47.9636 -47.9636 -47.9636 -47.9636 -27.3339 -27.3339 -27.3235 -27.3235 -27.3196 -27.3196 -27.3084 -27.3084 -27.3057 -27.3057 -27.3006 -27.3006 -10.7525 -10.7525 -10.7103 -10.7103 -10.6600 -10.6600 -10.6265 -10.6265 -10.5462 -10.5462 -10.4984 -10.4984 -10.2135 -10.2135 -10.1654 -10.1654 -10.1098 -10.1098 -10.0433 -10.0433 -9.9637 -9.9637 -9.9441 -9.9441 -9.1922 -9.1922 -9.1617 -9.1617 -9.1491 -9.1491 -9.0574 -9.0574 -9.0259 -9.0259 -8.9984 -8.9984 -8.9866 -8.9866 -8.9733 -8.9733 -8.9528 -8.9528 -8.9015 -8.9015 -8.8577 -8.8577 -8.8311 -8.8311 -1.1347 -1.1347 -1.1243 -1.1243 -0.0783 -0.0783 -0.0622 -0.0622 -0.0021 -0.0021 0.0096 0.0096 1.9559 1.9559 2.0734 2.0734 2.1601 2.1601 2.2581 2.2581 2.3799 2.3799 2.4432 2.4432 2.7084 2.7084 2.8011 2.8011 2.8166 2.8166 2.8680 2.8680 2.8766 2.8766 2.8961 2.8961 2.9894 2.9894 3.0078 3.0078 3.0260 3.0260 3.0572 3.0572 3.1489 3.1489 3.1939 3.1939 5.9402 5.9402 5.9840 5.9840 6.0179 6.0179 6.1160 6.1160 6.1870 6.1870 6.2918 6.2918 6.4444 6.4444 6.5032 6.5032 6.5963 6.5963 6.7094 6.7094 7.4451 7.4451 7.6106 7.6106 9.3720 9.3720 9.5406 9.5406 9.7320 9.7320 9.8039 9.8039 9.8833 9.8833 10.1529 10.1529 10.2519 10.2519 10.3603 10.3603 10.5583 10.5583 10.6624 10.6624 10.7528 10.7528 10.8192 10.8192 10.9704 10.9704 11.1452 11.1452 11.6688 11.6688 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 0.4020 ( 28863 PWs) bands (ev): -84.3745 -84.3745 -84.3743 -84.3743 -50.1447 -50.1447 -50.1447 -50.1447 -48.6225 -48.6225 -48.6224 -48.6224 -47.9636 -47.9636 -47.9636 -47.9636 -27.3288 -27.3288 -27.3206 -27.3206 -27.3175 -27.3175 -27.3098 -27.3098 -27.3078 -27.3078 -27.3049 -27.3049 -10.9487 -10.9487 -10.9304 -10.9304 -10.8902 -10.8902 -10.8696 -10.8696 -10.8052 -10.8052 -10.7986 -10.7986 -10.0451 -10.0451 -10.0290 -10.0290 -9.9785 -9.9785 -9.9298 -9.9298 -9.8784 -9.8784 -9.8573 -9.8573 -9.1020 -9.1020 -9.0767 -9.0767 -9.0516 -9.0516 -8.9996 -8.9996 -8.9832 -8.9832 -8.9551 -8.9551 -8.8711 -8.8711 -8.8036 -8.8036 -8.7722 -8.7722 -8.7498 -8.7498 -8.7356 -8.7356 -8.7081 -8.7081 -1.1603 -1.1603 -1.1530 -1.1530 -0.1084 -0.1084 -0.0991 -0.0991 -0.0326 -0.0326 -0.0246 -0.0246 1.9027 1.9027 1.9988 1.9988 2.0919 2.0919 2.1591 2.1591 2.3348 2.3348 2.4079 2.4079 2.4957 2.4957 2.5640 2.5640 2.5899 2.5899 2.6156 2.6156 2.6531 2.6531 2.7307 2.7307 2.8313 2.8313 2.9051 2.9051 2.9317 2.9317 2.9635 2.9635 2.9851 2.9851 3.0925 3.0925 5.9966 5.9966 6.0276 6.0276 6.0921 6.0921 6.1305 6.1305 6.1848 6.1848 6.3805 6.3805 6.5291 6.5291 6.5559 6.5559 6.6136 6.6136 6.7163 6.7163 7.6173 7.6173 7.7666 7.7666 9.5390 9.5390 9.9176 9.9176 10.0777 10.0777 10.1472 10.1472 10.1603 10.1603 10.2636 10.2636 10.3130 10.3130 10.3907 10.3907 10.4744 10.4744 10.7068 10.7068 10.7591 10.7591 10.9722 10.9722 11.1704 11.1704 11.3008 11.3008 11.7287 11.7287 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 0.3849-0.8039 ( 28828 PWs) bands (ev): -84.3742 -84.3742 -84.3742 -84.3742 -50.1446 -50.1446 -50.1446 -50.1446 -48.6224 -48.6224 -48.6224 -48.6224 -47.9635 -47.9635 -47.9635 -47.9635 -27.3176 -27.3176 -27.3176 -27.3176 -27.3131 -27.3131 -27.3131 -27.3131 -27.3128 -27.3128 -27.3128 -27.3128 -11.0932 -11.0932 -11.0922 -11.0922 -11.0430 -11.0430 -11.0417 -11.0417 -10.9770 -10.9770 -10.9768 -10.9768 -9.9732 -9.9732 -9.9635 -9.9635 -9.9114 -9.9114 -9.8949 -9.8949 -9.8321 -9.8321 -9.8250 -9.8250 -9.0704 -9.0704 -9.0588 -9.0588 -9.0236 -9.0236 -9.0056 -9.0056 -8.9628 -8.9628 -8.9565 -8.9565 -8.6138 -8.6138 -8.6133 -8.6133 -8.5790 -8.5790 -8.5787 -8.5787 -8.5548 -8.5548 -8.5545 -8.5545 -1.1829 -1.1829 -1.1828 -1.1828 -0.1374 -0.1374 -0.1365 -0.1365 -0.0609 -0.0609 -0.0595 -0.0595 1.8239 1.8239 1.8251 1.8251 1.9673 1.9673 1.9689 1.9689 2.1735 2.1735 2.1757 2.1757 2.3970 2.3970 2.4001 2.4001 2.4332 2.4332 2.4343 2.4343 2.4766 2.4766 2.4796 2.4796 2.8116 2.8116 2.8131 2.8131 2.9059 2.9059 2.9110 2.9110 2.9853 2.9853 2.9895 2.9895 6.0611 6.0611 6.0647 6.0647 6.1215 6.1215 6.1279 6.1279 6.3766 6.3766 6.3823 6.3823 6.5199 6.5199 6.5229 6.5229 6.7572 6.7572 6.7573 6.7573 7.7794 7.7794 7.7800 7.7800 9.9290 9.9290 9.9340 9.9340 10.4561 10.4561 10.4623 10.4623 10.5146 10.5146 10.5203 10.5203 10.7342 10.7342 10.7351 10.7351 10.8005 10.8005 10.8088 10.8088 10.9432 10.9432 10.9448 10.9448 11.5820 11.5820 11.5889 11.5889 11.7076 11.7076 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 ( 28794 PWs) bands (ev): -84.3741 -84.3741 -84.3741 -84.3741 -50.1446 -50.1446 -50.1446 -50.1446 -48.6224 -48.6224 -48.6224 -48.6224 -47.9635 -47.9635 -47.9635 -47.9635 -27.3276 -27.3276 -27.3276 -27.3276 -27.3247 -27.3247 -27.3043 -27.3043 -27.3043 -27.3043 -27.3032 -27.3032 -10.7438 -10.7438 -10.7005 -10.7005 -10.6600 -10.6600 -10.5947 -10.5947 -10.5718 -10.5718 -10.5682 -10.5682 -10.1460 -10.1460 -10.1456 -10.1456 -10.0925 -10.0925 -10.0531 -10.0531 -9.9915 -9.9915 -9.9717 -9.9717 -9.1768 -9.1768 -9.1656 -9.1656 -9.1551 -9.1551 -9.0445 -9.0445 -9.0266 -9.0266 -9.0170 -9.0170 -8.9733 -8.9733 -8.9663 -8.9663 -8.9478 -8.9478 -8.8936 -8.8936 -8.8907 -8.8907 -8.8219 -8.8219 -1.1833 -1.1833 -1.1797 -1.1797 -0.0673 -0.0673 -0.0384 -0.0384 0.0254 0.0254 0.0270 0.0270 2.0609 2.0609 2.0670 2.0670 2.2241 2.2241 2.3992 2.3992 2.3998 2.3998 2.4654 2.4654 2.6417 2.6417 2.7711 2.7711 2.7721 2.7721 2.8041 2.8041 2.8751 2.8751 2.8777 2.8777 2.9981 2.9981 3.0269 3.0269 3.0280 3.0280 3.0949 3.0949 3.0963 3.0963 3.1104 3.1104 5.8991 5.8991 5.9406 5.9406 6.0132 6.0132 6.0699 6.0699 6.1711 6.1711 6.3707 6.3707 6.3861 6.3861 6.4694 6.4694 6.6236 6.6236 6.6530 6.6530 7.6454 7.6454 7.6463 7.6463 9.4143 9.4143 9.6281 9.6281 9.6403 9.6403 9.6853 9.6853 9.7887 9.7887 10.0486 10.0486 10.0618 10.0618 10.5713 10.5713 10.5735 10.5735 10.5848 10.5848 11.0793 11.0794 11.1911 11.1911 11.2121 11.2121 11.3819 11.3819 11.3871 11.3871 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 0.4020 ( 28872 PWs) bands (ev): -84.3744 -84.3744 -84.3744 -84.3744 -50.1447 -50.1447 -50.1447 -50.1447 -48.6225 -48.6225 -48.6225 -48.6225 -47.9636 -47.9636 -47.9636 -47.9636 -27.3240 -27.3240 -27.3240 -27.3240 -27.3212 -27.3212 -27.3072 -27.3072 -27.3072 -27.3072 -27.3060 -27.3060 -10.9528 -10.9528 -10.9296 -10.9296 -10.8753 -10.8753 -10.8381 -10.8381 -10.8360 -10.8360 -10.8210 -10.8210 -10.0166 -10.0166 -10.0013 -10.0013 -9.9737 -9.9737 -9.9472 -9.9472 -9.8939 -9.8939 -9.8808 -9.8808 -9.0934 -9.0934 -9.0778 -9.0778 -9.0423 -9.0423 -8.9976 -8.9976 -8.9931 -8.9931 -8.9558 -8.9558 -8.8386 -8.8386 -8.8214 -8.8214 -8.7980 -8.7980 -8.7471 -8.7471 -8.7336 -8.7336 -8.7011 -8.7011 -1.2114 -1.2114 -1.2078 -1.2078 -0.0942 -0.0942 -0.0765 -0.0765 -0.0074 -0.0074 -0.0056 -0.0056 1.9905 1.9905 1.9934 1.9934 2.1878 2.1878 2.3127 2.3127 2.3544 2.3544 2.3548 2.3548 2.5497 2.5497 2.5577 2.5577 2.5615 2.5615 2.5699 2.5699 2.6295 2.6295 2.6330 2.6330 2.8752 2.8752 2.8990 2.8990 2.9025 2.9025 2.9642 2.9642 2.9848 2.9848 2.9882 2.9882 5.9247 5.9247 6.0478 6.0478 6.0753 6.0753 6.0983 6.0983 6.1371 6.1371 6.4407 6.4407 6.4769 6.4769 6.4769 6.4769 6.6778 6.6778 6.6914 6.6914 7.7856 7.7856 7.7858 7.7858 9.7574 9.7574 9.8539 9.8539 10.0116 10.0116 10.0231 10.0231 10.1724 10.1724 10.1857 10.1857 10.1915 10.1915 10.4568 10.4568 10.4821 10.4821 10.4853 10.4853 11.1305 11.1306 11.1533 11.1533 11.3862 11.3862 11.5070 11.5070 11.5121 11.5121 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 0.5774-0.8039 ( 28848 PWs) bands (ev): -84.3743 -84.3743 -84.3743 -84.3743 -50.1447 -50.1447 -50.1447 -50.1447 -48.6225 -48.6225 -48.6225 -48.6225 -47.9635 -47.9635 -47.9635 -47.9635 -27.3174 -27.3174 -27.3174 -27.3174 -27.3132 -27.3132 -27.3132 -27.3132 -27.3129 -27.3129 -27.3129 -27.3129 -11.1067 -11.1067 -11.0891 -11.0891 -11.0264 -11.0264 -11.0133 -11.0133 -11.0014 -11.0014 -10.9929 -10.9929 -9.9461 -9.9461 -9.9184 -9.9184 -9.9180 -9.9180 -9.9158 -9.9158 -9.8620 -9.8620 -9.8396 -9.8396 -9.0532 -9.0532 -9.0416 -9.0416 -9.0340 -9.0340 -9.0178 -9.0178 -8.9711 -8.9711 -8.9515 -8.9515 -8.6043 -8.6043 -8.6024 -8.6024 -8.5993 -8.5993 -8.5808 -8.5808 -8.5639 -8.5639 -8.5432 -8.5432 -1.2385 -1.2385 -1.2350 -1.2350 -0.1196 -0.1196 -0.1150 -0.1150 -0.0397 -0.0397 -0.0378 -0.0378 1.8508 1.8508 1.8515 1.8515 2.0660 2.0660 2.0661 2.0661 2.1704 2.1704 2.1726 2.1726 2.4005 2.4005 2.4122 2.4122 2.4275 2.4275 2.4281 2.4281 2.4526 2.4526 2.4553 2.4553 2.8603 2.8603 2.8610 2.8610 2.8706 2.8706 2.8758 2.8758 2.8977 2.8977 2.9100 2.9100 5.9962 5.9962 6.0490 6.0490 6.0890 6.0890 6.1463 6.1463 6.3170 6.3170 6.3547 6.3547 6.4978 6.4978 6.5407 6.5407 6.7640 6.7640 6.7654 6.7654 7.8582 7.8582 7.8602 7.8602 10.0377 10.0377 10.0710 10.0710 10.2966 10.2966 10.3046 10.3046 10.6356 10.6356 10.6433 10.6433 10.6922 10.6922 10.6966 10.6966 10.7217 10.7217 10.7314 10.7314 11.0959 11.0959 11.1194 11.1194 11.4798 11.4798 11.4810 11.4810 11.6977 11.6981 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 8.3502 ev ! total energy = -1181.49967702 Ry Harris-Foulkes estimate = -1181.49967702 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -777.37948595 Ry hartree contribution = 443.34381811 Ry xc contribution = -230.38318216 Ry ewald contribution = -617.08082702 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sr3CoxCNx3.save init_run : 5.28s CPU 5.44s WALL ( 1 calls) electrons : 159.48s CPU 160.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.65s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 137.85s CPU 138.56s WALL ( 13 calls) sum_band : 19.64s CPU 19.82s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 1.72s CPU 1.77s WALL ( 14 calls) mix_rho : 0.13s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 243 calls) cegterg : 132.60s CPU 133.21s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 117 calls) addusdens : 0.82s CPU 0.82s WALL ( 13 calls) Called by *egterg: h_psi : 86.46s CPU 87.00s WALL ( 515 calls) s_psi : 8.40s CPU 8.42s WALL ( 515 calls) g_psi : 0.14s CPU 0.16s WALL ( 389 calls) cdiaghg : 22.09s CPU 22.16s WALL ( 506 calls) cegterg:over : 6.91s CPU 6.87s WALL ( 389 calls) cegterg:upda : 5.55s CPU 5.54s WALL ( 389 calls) cegterg:last : 2.34s CPU 2.34s WALL ( 117 calls) cdiaghg:chol : 1.10s CPU 1.13s WALL ( 506 calls) cdiaghg:inve : 0.87s CPU 0.87s WALL ( 506 calls) cdiaghg:para : 1.79s CPU 1.74s WALL ( 1012 calls) Called by h_psi: h_psi:vloc : 69.50s CPU 70.07s WALL ( 515 calls) h_psi:vnl : 16.46s CPU 16.48s WALL ( 515 calls) add_vuspsi : 8.24s CPU 8.27s WALL ( 515 calls) General routines calbec : 11.40s CPU 11.40s WALL ( 632 calls) fft : 0.28s CPU 0.28s WALL ( 418 calls) ffts : 0.06s CPU 0.07s WALL ( 108 calls) fftw : 79.37s CPU 80.26s WALL ( 252044 calls) interpolate : 0.14s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 38.38s CPU 38.78s WALL ( 252570 calls) PWSCF : 2m53.40s CPU 2m58.10s WALL This run was terminated on: 4:28:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=