Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:31:23 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 70 40 11 2838 1224 175 Max 71 41 12 2841 1239 179 Sum 5077 2905 805 204445 88737 12757 bravais-lattice index = 14 lattice parameter (alat) = 15.1443 a.u. unit-cell volume = 2104.9114 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 15.144264 celldm(2)= 1.000000 celldm(3)= 0.699775 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 0.699775 ) 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 1.429030 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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) Fe 8.00 55.84500 Fe( 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 ) ( -0.3498877 ) 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 ) ( -0.3498877 ) 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 ) ( -0.3498877 ) 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 ) ( 0.3498877 ) 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 ) ( 0.3498877 ) 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 ) ( 0.3498877 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2858060), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5716120), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2858060), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5716120), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2858060), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5716120), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2858060), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5716120), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 204445 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 88737 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 324, 128) NL pseudopotentials 0.89 Mb ( 162, 362) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2841) G-vector shells 0.01 Mb ( 1396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 324, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.41 Mb ( 362, 2, 128) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 105.89665, renormalised to 106.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 82.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 18.5 secs total energy = -618.86793267 Ry Harris-Foulkes estimate = -623.76565495 Ry estimated scf accuracy < 6.22030260 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.1 secs total energy = -616.25565220 Ry Harris-Foulkes estimate = -629.99556021 Ry estimated scf accuracy < 45.09286618 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-03, avg # of iterations = 3.7 total cpu time spent up to now is 41.2 secs total energy = -620.96956727 Ry Harris-Foulkes estimate = -624.46872047 Ry estimated scf accuracy < 26.09505102 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-03, avg # of iterations = 3.7 total cpu time spent up to now is 50.4 secs total energy = -622.50922447 Ry Harris-Foulkes estimate = -622.59438847 Ry estimated scf accuracy < 0.68442091 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.3 secs total energy = -622.53783696 Ry Harris-Foulkes estimate = -622.54742968 Ry estimated scf accuracy < 0.07945927 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-05, avg # of iterations = 2.4 total cpu time spent up to now is 64.4 secs total energy = -622.53229533 Ry Harris-Foulkes estimate = -622.54131273 Ry estimated scf accuracy < 0.04433492 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 2.5 total cpu time spent up to now is 72.0 secs total energy = -622.53574124 Ry Harris-Foulkes estimate = -622.53596284 Ry estimated scf accuracy < 0.00108080 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 6.1 total cpu time spent up to now is 86.5 secs total energy = -622.53630225 Ry Harris-Foulkes estimate = -622.53636923 Ry estimated scf accuracy < 0.00030147 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -622.53630178 Ry Harris-Foulkes estimate = -622.53633474 Ry estimated scf accuracy < 0.00007695 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.9 total cpu time spent up to now is 103.0 secs total energy = -622.53631189 Ry Harris-Foulkes estimate = -622.53631508 Ry estimated scf accuracy < 0.00000810 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 2.3 total cpu time spent up to now is 111.5 secs total energy = -622.53631300 Ry Harris-Foulkes estimate = -622.53631330 Ry estimated scf accuracy < 0.00000134 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.5 total cpu time spent up to now is 119.7 secs total energy = -622.53631310 Ry Harris-Foulkes estimate = -622.53631318 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.8 total cpu time spent up to now is 129.4 secs total energy = -622.53631305 Ry Harris-Foulkes estimate = -622.53631324 Ry estimated scf accuracy < 0.00000145 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 137.7 secs total energy = -622.53631316 Ry Harris-Foulkes estimate = -622.53631316 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-11, avg # of iterations = 1.1 total cpu time spent up to now is 143.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11063 PWs) bands (ev): -18.3311 -18.3311 -18.1854 -18.1854 -18.1853 -18.1853 -18.1218 -18.1218 -18.1218 -18.1218 -18.1083 -18.1083 -5.4265 -5.4265 -5.4249 -5.4249 -5.2986 -5.2986 -5.1726 -5.1726 -5.1567 -5.1567 -4.7452 -4.7452 -4.6533 -4.6533 -4.5475 -4.5475 -4.4768 -4.4768 -4.2816 -4.2816 -3.9494 -3.9494 -3.7447 -3.7447 -3.3664 -3.3664 -3.1714 -3.1714 -3.0947 -3.0947 -2.9573 -2.9573 -2.9113 -2.9113 -2.7687 -2.7687 -2.6146 -2.6146 -2.4762 -2.4762 -2.4676 -2.4676 -2.3615 -2.3615 -2.3443 -2.3443 -2.1868 -2.1868 5.2374 5.2374 5.2985 5.2985 5.3052 5.3052 5.3508 5.3508 5.4291 5.4291 5.5282 5.5282 6.1365 6.1365 6.1552 6.1552 6.2787 6.2787 6.3178 6.3178 6.3250 6.3250 6.3499 6.3499 6.4691 6.4691 6.5021 6.5021 6.8709 6.8709 6.9809 6.9809 7.5575 7.5575 7.6708 7.6708 8.1695 8.1695 8.1904 8.1904 9.4167 9.4167 9.9215 9.9215 9.9513 9.9513 10.1055 10.1055 10.1202 10.1202 10.2735 10.2735 10.3313 10.3313 10.4487 10.4487 10.7631 10.7631 10.8085 10.8085 11.0815 11.0815 11.4792 11.4792 11.5030 11.5030 11.8157 11.8157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2858 ( 11135 PWs) bands (ev): -18.3097 -18.3097 -18.1785 -18.1785 -18.1785 -18.1785 -18.1294 -18.1294 -18.1270 -18.1270 -18.1270 -18.1270 -5.5543 -5.5543 -5.5374 -5.5374 -5.4121 -5.4121 -5.3043 -5.3043 -5.2227 -5.2227 -4.9635 -4.9635 -4.6861 -4.6861 -4.5874 -4.5874 -4.3275 -4.3275 -4.1970 -4.1970 -3.9199 -3.9199 -3.7108 -3.7108 -3.2167 -3.2167 -3.0545 -3.0545 -2.9607 -2.9607 -2.9018 -2.9018 -2.7193 -2.7193 -2.6586 -2.6586 -2.6349 -2.6349 -2.4146 -2.4146 -2.4010 -2.4010 -2.3273 -2.3273 -2.2023 -2.2023 -2.1936 -2.1936 5.2505 5.2505 5.2996 5.2996 5.3058 5.3058 5.3459 5.3459 5.4523 5.4523 5.4968 5.4968 5.9001 5.9001 5.9165 5.9165 6.1184 6.1184 6.1524 6.1524 6.3404 6.3404 6.3678 6.3678 6.5093 6.5093 6.5468 6.5468 6.6745 6.6745 6.8579 6.8579 7.5565 7.5565 7.6421 7.6421 8.1203 8.1203 8.1670 8.1670 9.4474 9.4474 9.6894 9.6894 9.7127 9.7127 9.8002 9.8002 9.8293 9.8293 10.2532 10.2532 10.3088 10.3088 10.4815 10.4815 10.6557 10.6557 10.7021 10.7021 11.2299 11.2299 11.2791 11.2791 11.8862 11.8862 11.9048 11.9048 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 0.8489 0.8489 0.5036 0.5036 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5716 ( 11081 PWs) bands (ev): -18.2538 -18.2538 -18.1848 -18.1848 -18.1613 -18.1613 -18.1613 -18.1613 -18.1416 -18.1416 -18.1416 -18.1416 -5.6599 -5.6599 -5.6370 -5.6370 -5.6072 -5.6072 -5.5302 -5.5302 -5.3641 -5.3641 -5.2806 -5.2806 -4.5637 -4.5637 -4.5393 -4.5393 -4.2607 -4.2607 -4.2106 -4.2106 -3.8211 -3.8211 -3.7321 -3.7321 -3.0761 -3.0761 -3.0191 -3.0191 -2.7772 -2.7772 -2.6700 -2.6700 -2.6354 -2.6354 -2.5880 -2.5880 -2.3948 -2.3948 -2.2924 -2.2924 -2.2563 -2.2563 -2.1592 -2.1592 -2.1418 -2.1418 -2.0584 -2.0584 5.2853 5.2853 5.3038 5.3038 5.3322 5.3322 5.3397 5.3397 5.5443 5.5443 5.5472 5.5472 5.6633 5.6633 5.6673 5.6673 5.8161 5.8161 5.8320 5.8320 6.3133 6.3133 6.3355 6.3355 6.3740 6.3740 6.4397 6.4397 6.4407 6.4407 6.4740 6.4740 7.5768 7.5768 7.5966 7.5966 8.0314 8.0314 8.0806 8.0806 9.4138 9.4138 9.4284 9.4284 9.4434 9.4434 9.4631 9.4631 9.6957 9.6957 10.2482 10.2482 10.3021 10.3021 10.3325 10.3325 10.4140 10.4140 10.4642 10.4642 10.9700 10.9700 11.4451 11.4451 12.6451 12.6451 12.6637 12.6637 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 0.7799 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 11080 PWs) bands (ev): -18.3126 -18.3126 -18.2107 -18.2107 -18.1944 -18.1944 -18.1358 -18.1358 -18.1122 -18.1122 -18.0883 -18.0883 -5.5327 -5.5327 -5.3672 -5.3672 -5.3334 -5.3334 -5.1976 -5.1976 -5.1418 -5.1418 -4.8144 -4.8144 -4.5782 -4.5782 -4.4357 -4.4357 -4.3902 -4.3902 -4.2225 -4.2225 -3.9447 -3.9447 -3.8123 -3.8123 -3.3932 -3.3932 -3.1975 -3.1975 -3.1587 -3.1587 -2.9406 -2.9406 -2.8922 -2.8922 -2.7316 -2.7316 -2.6448 -2.6448 -2.6004 -2.6004 -2.4926 -2.4926 -2.3739 -2.3739 -2.2365 -2.2365 -2.1556 -2.1556 4.9913 4.9913 5.0088 5.0088 5.1568 5.1568 5.2060 5.2060 5.4643 5.4643 5.5177 5.5177 6.1535 6.1535 6.1764 6.1764 6.2992 6.2992 6.3303 6.3303 6.4764 6.4764 6.6103 6.6103 6.7450 6.7450 6.8643 6.8643 6.8982 6.8982 6.9852 6.9852 7.4835 7.4835 7.6311 7.6311 8.1044 8.1044 8.1281 8.1281 9.3009 9.3009 9.8805 9.8805 9.9529 9.9529 10.1078 10.1078 10.1476 10.1476 10.5049 10.5049 10.5926 10.5926 10.6737 10.6737 10.8401 10.8401 10.8575 10.8575 10.9123 10.9123 11.3384 11.3384 11.8804 11.8804 11.9718 11.9718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2858 ( 11092 PWs) bands (ev): -18.2930 -18.2930 -18.2013 -18.2013 -18.1861 -18.1861 -18.1459 -18.1459 -18.1196 -18.1196 -18.1045 -18.1045 -5.6645 -5.6645 -5.5064 -5.5064 -5.4438 -5.4438 -5.3082 -5.3082 -5.2031 -5.2031 -4.9489 -4.9489 -4.6080 -4.6080 -4.4848 -4.4848 -4.2892 -4.2892 -4.1724 -4.1724 -3.9320 -3.9320 -3.7804 -3.7804 -3.2315 -3.2315 -3.0858 -3.0858 -3.0160 -3.0160 -2.8569 -2.8569 -2.7833 -2.7833 -2.6513 -2.6513 -2.5836 -2.5836 -2.4985 -2.4985 -2.3973 -2.3973 -2.3325 -2.3325 -2.1872 -2.1872 -2.1349 -2.1349 4.9959 4.9959 5.0144 5.0144 5.1637 5.1637 5.1959 5.1959 5.4688 5.4688 5.5035 5.5035 5.9533 5.9533 5.9934 5.9934 6.1345 6.1345 6.1807 6.1807 6.4976 6.4976 6.5926 6.5926 6.7037 6.7037 6.7146 6.7146 6.8472 6.8472 6.8942 6.8942 7.4761 7.4761 7.5936 7.5936 8.0810 8.0810 8.0960 8.0960 9.2910 9.2910 9.6991 9.6991 9.7267 9.7267 9.8354 9.8354 9.8598 9.8598 10.3199 10.3199 10.4630 10.4630 10.6675 10.6675 10.8034 10.8034 10.8714 10.8714 11.1360 11.1360 11.5398 11.5398 11.7037 11.7037 11.9121 11.9121 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 0.7341 0.7341 0.2668 0.2668 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5716 ( 11099 PWs) bands (ev): -18.2429 -18.2429 -18.1898 -18.1898 -18.1683 -18.1683 -18.1647 -18.1647 -18.1395 -18.1395 -18.1393 -18.1393 -5.7891 -5.7891 -5.7222 -5.7222 -5.5580 -5.5580 -5.4990 -5.4990 -5.3110 -5.3110 -5.2149 -5.2149 -4.5115 -4.5115 -4.4673 -4.4673 -4.2190 -4.2190 -4.1729 -4.1729 -3.8766 -3.8766 -3.8094 -3.8094 -3.0918 -3.0918 -3.0292 -3.0292 -2.8189 -2.8189 -2.7066 -2.7066 -2.6302 -2.6302 -2.5623 -2.5623 -2.3678 -2.3678 -2.3054 -2.3054 -2.2467 -2.2467 -2.2020 -2.2020 -2.1170 -2.1170 -2.0434 -2.0434 5.0214 5.0214 5.0384 5.0384 5.1860 5.1860 5.2164 5.2164 5.5321 5.5321 5.5548 5.5548 5.7108 5.7108 5.7434 5.7434 5.8271 5.8271 5.8600 5.8600 6.2541 6.2541 6.3273 6.3273 6.5327 6.5327 6.6106 6.6106 6.7742 6.7742 6.8255 6.8255 7.4678 7.4678 7.5052 7.5052 8.0326 8.0326 8.0550 8.0550 9.3031 9.3031 9.4224 9.4224 9.4478 9.4478 9.4869 9.4869 9.6249 9.6249 9.9093 9.9093 10.4081 10.4081 10.5238 10.5238 10.8607 10.8607 11.0719 11.0719 11.1318 11.1318 11.3508 11.3508 12.3078 12.3078 12.4984 12.4984 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11132 PWs) bands (ev): -18.2677 -18.2677 -18.2624 -18.2624 -18.2018 -18.2018 -18.1395 -18.1395 -18.1042 -18.1042 -18.0787 -18.0787 -5.5772 -5.5772 -5.4378 -5.4378 -5.2530 -5.2530 -5.2456 -5.2456 -5.1169 -5.1169 -4.8856 -4.8856 -4.4833 -4.4833 -4.4117 -4.4117 -4.3031 -4.3031 -4.1008 -4.1008 -3.9267 -3.9267 -3.9245 -3.9245 -3.3751 -3.3751 -3.2632 -3.2632 -3.1410 -3.1410 -3.0172 -3.0172 -2.8642 -2.8642 -2.7581 -2.7581 -2.6508 -2.6508 -2.5883 -2.5883 -2.5565 -2.5565 -2.3687 -2.3687 -2.1736 -2.1736 -2.1582 -2.1582 4.8369 4.8369 4.8497 4.8497 5.0406 5.0406 5.0712 5.0712 5.4741 5.4741 5.5002 5.5002 6.1730 6.1730 6.2265 6.2265 6.2465 6.2465 6.3147 6.3147 6.6320 6.6320 6.7648 6.7648 6.9098 6.9098 6.9699 6.9699 7.0540 7.0540 7.1545 7.1545 7.5009 7.5009 7.5213 7.5213 8.0721 8.0721 8.0979 8.0979 9.2303 9.2303 9.8242 9.8242 9.9546 9.9546 10.1154 10.1154 10.1647 10.1647 10.5465 10.5465 10.7532 10.7532 10.7620 10.7620 10.8571 10.8571 10.9268 10.9268 11.1950 11.1950 11.3274 11.3274 11.7389 11.7389 11.8019 11.8019 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2858 ( 11088 PWs) bands (ev): -18.2504 -18.2504 -18.2502 -18.2502 -18.1922 -18.1922 -18.1487 -18.1487 -18.1135 -18.1135 -18.0956 -18.0956 -5.7141 -5.7141 -5.5852 -5.5852 -5.3894 -5.3894 -5.3024 -5.3024 -5.1903 -5.1903 -4.9878 -4.9878 -4.5009 -4.5009 -4.3785 -4.3785 -4.2850 -4.2850 -4.1045 -4.1045 -3.9570 -3.9570 -3.8659 -3.8659 -3.2116 -3.2116 -3.1320 -3.1320 -3.0050 -3.0050 -2.9220 -2.9220 -2.7876 -2.7876 -2.6696 -2.6696 -2.5595 -2.5595 -2.5078 -2.5078 -2.4335 -2.4335 -2.3225 -2.3225 -2.1769 -2.1769 -2.1066 -2.1066 4.8460 4.8460 4.8591 4.8591 5.0512 5.0512 5.0543 5.0543 5.4714 5.4714 5.4965 5.4965 5.9939 5.9939 6.0628 6.0628 6.1013 6.1013 6.1814 6.1814 6.6163 6.6163 6.6799 6.6799 6.6888 6.6888 6.8324 6.8324 7.0733 7.0733 7.1605 7.1605 7.4673 7.4673 7.4941 7.4941 8.0478 8.0478 8.0655 8.0655 9.2324 9.2324 9.6991 9.6991 9.7211 9.7211 9.8539 9.8539 9.8708 9.8708 10.1944 10.1944 10.5988 10.5988 10.7022 10.7022 11.0838 11.0838 11.1684 11.1684 11.2800 11.2800 11.3101 11.3101 11.5798 11.5798 11.9007 11.9007 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 0.7342 0.7342 0.3547 0.3547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5716 ( 11072 PWs) bands (ev): -18.2205 -18.2205 -18.2106 -18.2106 -18.1692 -18.1692 -18.1676 -18.1676 -18.1393 -18.1393 -18.1376 -18.1376 -5.8552 -5.8552 -5.8021 -5.8021 -5.5030 -5.5030 -5.4579 -5.4579 -5.3022 -5.3022 -5.2167 -5.2167 -4.4226 -4.4226 -4.3569 -4.3569 -4.2051 -4.2051 -4.1138 -4.1138 -3.9453 -3.9453 -3.9133 -3.9133 -3.0750 -3.0750 -3.0506 -3.0506 -2.8458 -2.8458 -2.7370 -2.7370 -2.6408 -2.6408 -2.5509 -2.5509 -2.3559 -2.3559 -2.3004 -2.3004 -2.2643 -2.2643 -2.2174 -2.2174 -2.1085 -2.1085 -2.0320 -2.0320 4.8809 4.8809 4.8856 4.8856 5.0671 5.0671 5.0898 5.0898 5.5275 5.5275 5.5512 5.5512 5.7542 5.7542 5.7908 5.7908 5.8345 5.8345 5.8891 5.8891 6.2003 6.2003 6.2374 6.2374 6.6818 6.6818 6.7532 6.7532 7.0827 7.0827 7.1185 7.1185 7.3872 7.3872 7.4066 7.4066 8.0243 8.0243 8.0296 8.0296 9.2593 9.2593 9.4162 9.4162 9.4637 9.4637 9.5170 9.5170 9.6420 9.6420 9.8170 9.8170 10.4340 10.4340 10.4689 10.4689 11.1153 11.1153 11.1280 11.1280 11.4718 11.4718 11.5224 11.5224 12.1895 12.1895 12.4396 12.4396 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 0.9946 0.9946 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 11104 PWs) bands (ev): -18.2799 -18.2799 -18.2323 -18.2323 -18.2251 -18.2251 -18.1276 -18.1276 -18.1115 -18.1115 -18.0779 -18.0779 -5.5564 -5.5564 -5.4717 -5.4717 -5.2626 -5.2626 -5.1972 -5.1972 -5.1435 -5.1435 -4.8891 -4.8891 -4.4818 -4.4818 -4.3909 -4.3909 -4.3148 -4.3148 -4.1166 -4.1166 -3.9493 -3.9493 -3.9053 -3.9053 -3.3555 -3.3555 -3.2302 -3.2302 -3.1605 -3.1605 -3.0111 -3.0111 -2.8709 -2.8709 -2.7800 -2.7800 -2.7000 -2.7000 -2.5821 -2.5821 -2.4986 -2.4986 -2.3366 -2.3366 -2.2445 -2.2445 -2.1331 -2.1331 4.8643 4.8643 4.9046 4.9046 5.0305 5.0305 5.0734 5.0734 5.4085 5.4085 5.4363 5.4363 6.1730 6.1730 6.2140 6.2140 6.2670 6.2670 6.3062 6.3062 6.7394 6.7394 6.8227 6.8227 6.9118 6.9118 6.9627 6.9627 6.9982 6.9982 7.1384 7.1384 7.4637 7.4637 7.5464 7.5464 8.0731 8.0731 8.0810 8.0810 9.2305 9.2305 9.7964 9.7964 9.9967 9.9967 10.0745 10.0745 10.1858 10.1858 10.5522 10.5522 10.6756 10.6756 10.7006 10.7006 10.8113 10.8113 10.9819 10.9819 11.3531 11.3531 11.3778 11.3778 11.5628 11.5628 11.8399 11.8399 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2858 ( 11090 PWs) bands (ev): -18.2634 -18.2634 -18.2196 -18.2196 -18.2160 -18.2160 -18.1366 -18.1366 -18.1204 -18.1204 -18.0945 -18.0945 -5.6957 -5.6957 -5.6169 -5.6169 -5.3768 -5.3768 -5.2662 -5.2662 -5.2238 -5.2238 -4.9955 -4.9955 -4.4913 -4.4913 -4.3859 -4.3859 -4.2814 -4.2814 -4.1070 -4.1070 -3.9650 -3.9650 -3.8626 -3.8626 -3.2042 -3.2042 -3.1002 -3.1002 -2.9980 -2.9980 -2.9427 -2.9427 -2.7883 -2.7883 -2.7125 -2.7125 -2.5515 -2.5515 -2.4956 -2.4956 -2.4099 -2.4099 -2.3194 -2.3194 -2.2056 -2.2056 -2.1016 -2.1016 4.8760 4.8760 4.9024 4.9024 5.0411 5.0411 5.0734 5.0734 5.4055 5.4055 5.4249 5.4249 6.0005 6.0005 6.0515 6.0515 6.1109 6.1109 6.1776 6.1776 6.6287 6.6287 6.6849 6.6849 6.8038 6.8038 6.8771 6.8771 7.0064 7.0064 7.1331 7.1331 7.4430 7.4430 7.5064 7.5064 8.0485 8.0485 8.0559 8.0559 9.2286 9.2286 9.6895 9.6895 9.7439 9.7439 9.8179 9.8179 9.8955 9.8955 10.2188 10.2188 10.5208 10.5208 10.6155 10.6155 10.9377 10.9377 11.2081 11.2081 11.3490 11.3490 11.4592 11.4592 11.7362 11.7362 11.8626 11.8626 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 0.8480 0.8480 0.0929 0.0929 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5716 ( 11073 PWs) bands (ev): -18.2245 -18.2245 -18.2005 -18.2005 -18.1851 -18.1851 -18.1551 -18.1551 -18.1427 -18.1427 -18.1368 -18.1368 -5.8473 -5.8473 -5.8138 -5.8138 -5.4901 -5.4901 -5.4392 -5.4392 -5.3306 -5.3306 -5.2223 -5.2223 -4.4277 -4.4277 -4.3387 -4.3387 -4.2100 -4.2100 -4.1171 -4.1171 -3.9547 -3.9547 -3.9053 -3.9053 -3.0873 -3.0873 -3.0119 -3.0119 -2.8543 -2.8543 -2.7220 -2.7220 -2.6732 -2.6732 -2.5419 -2.5419 -2.3620 -2.3620 -2.3041 -2.3041 -2.2613 -2.2613 -2.2096 -2.2096 -2.1231 -2.1231 -2.0266 -2.0266 4.9047 4.9047 4.9240 4.9240 5.0737 5.0737 5.1057 5.1057 5.4639 5.4639 5.4712 5.4712 5.7581 5.7581 5.7975 5.7975 5.8265 5.8265 5.8811 5.8811 6.2055 6.2055 6.2402 6.2402 6.7956 6.7956 6.8381 6.8381 7.0044 7.0044 7.0763 7.0763 7.3818 7.3818 7.4013 7.4013 8.0230 8.0230 8.0307 8.0307 9.2564 9.2564 9.4327 9.4327 9.4817 9.4817 9.5052 9.5052 9.6444 9.6444 9.8494 9.8494 10.2873 10.2873 10.3319 10.3319 11.2380 11.2380 11.3188 11.3188 11.3655 11.3655 11.4466 11.4466 12.2829 12.2829 12.5528 12.5528 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 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7129 ev ! total energy = -622.53631316 Ry Harris-Foulkes estimate = -622.53631316 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.22306421 Ry hartree contribution = 117.99732712 Ry xc contribution = -217.57026326 Ry ewald contribution = -415.73945191 Ry smearing contrib. (-TS) = -0.00086090 Ry convergence has been achieved in 15 iterations Writing output data file Ba3FeN3.save init_run : 3.29s CPU 3.44s WALL ( 1 calls) electrons : 135.69s CPU 136.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.71s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 115.60s CPU 116.59s WALL ( 15 calls) sum_band : 17.41s CPU 17.57s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.13s CPU 0.12s WALL ( 16 calls) newd : 2.48s CPU 2.53s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 372 calls) cegterg : 112.82s CPU 113.70s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.90s WALL ( 180 calls) addusdens : 1.33s CPU 1.34s WALL ( 15 calls) Called by *egterg: h_psi : 71.24s CPU 72.01s WALL ( 772 calls) s_psi : 4.96s CPU 4.96s WALL ( 772 calls) g_psi : 0.08s CPU 0.07s WALL ( 580 calls) cdiaghg : 28.21s CPU 28.24s WALL ( 760 calls) cegterg:over : 4.43s CPU 4.51s WALL ( 580 calls) cegterg:upda : 2.53s CPU 2.55s WALL ( 580 calls) cegterg:last : 1.08s CPU 1.04s WALL ( 180 calls) cdiaghg:chol : 1.27s CPU 1.16s WALL ( 760 calls) cdiaghg:inve : 0.90s CPU 0.92s WALL ( 760 calls) cdiaghg:para : 1.93s CPU 2.03s WALL ( 1520 calls) Called by h_psi: h_psi:vloc : 60.81s CPU 61.58s WALL ( 772 calls) h_psi:vnl : 10.33s CPU 10.30s WALL ( 772 calls) add_vuspsi : 5.37s CPU 5.27s WALL ( 772 calls) General routines calbec : 6.92s CPU 7.00s WALL ( 952 calls) fft : 0.39s CPU 0.37s WALL ( 480 calls) ffts : 0.05s CPU 0.06s WALL ( 124 calls) fftw : 69.76s CPU 70.76s WALL ( 287892 calls) interpolate : 0.15s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 47.90s CPU 48.11s WALL ( 288496 calls) PWSCF : 2m25.99s CPU 2m29.72s WALL This run was terminated on: 22:33:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=