Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:10:31 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 Ga.rel-pbe-dnl-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 63 34 9 2450 991 143 Max 65 35 10 2455 1001 150 Sum 4543 2491 685 176585 71725 10463 bravais-lattice index = 14 lattice parameter (alat) = 14.3317 a.u. unit-cell volume = 1818.5324 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 44.0000 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)= 14.331682 celldm(2)= 1.000000 celldm(3)= 0.713344 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 0.713344 ) 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 1.401848 ) PseudoPot. # 1 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 PseudoPot. # 2 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.3566719 ) 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 ) ( -0.3566719 ) 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 ) ( -0.3566719 ) 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 ) ( -0.3566719 ) 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 ) ( -0.3566719 ) 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 ) ( -0.3566719 ) 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 0.2803697), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5607394), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2803697), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5607394), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2803697), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5607394), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2803697), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5607394), 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: 176585 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 71725 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 274, 140) NL pseudopotentials 0.74 Mb ( 137, 356) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2455) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 274, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.52 Mb ( 356, 2, 140) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 115.94894, renormalised to 116.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 16.7 secs total energy = -883.81008996 Ry Harris-Foulkes estimate = -887.99096972 Ry estimated scf accuracy < 5.48032514 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 4.9 total cpu time spent up to now is 26.8 secs total energy = -883.17974413 Ry Harris-Foulkes estimate = -890.48764524 Ry estimated scf accuracy < 20.12472968 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.8 secs total energy = -886.68929323 Ry Harris-Foulkes estimate = -886.73944940 Ry estimated scf accuracy < 0.26213003 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.1 total cpu time spent up to now is 42.2 secs total energy = -886.66548991 Ry Harris-Foulkes estimate = -886.70217628 Ry estimated scf accuracy < 0.12597464 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.6 total cpu time spent up to now is 49.4 secs total energy = -886.67412293 Ry Harris-Foulkes estimate = -886.67747031 Ry estimated scf accuracy < 0.00969977 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 6.5 total cpu time spent up to now is 60.9 secs total energy = -886.67621259 Ry Harris-Foulkes estimate = -886.67693605 Ry estimated scf accuracy < 0.00161835 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.2 total cpu time spent up to now is 67.7 secs total energy = -886.67650650 Ry Harris-Foulkes estimate = -886.67651052 Ry estimated scf accuracy < 0.00002199 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.4 secs total energy = -886.67651687 Ry Harris-Foulkes estimate = -886.67651877 Ry estimated scf accuracy < 0.00000691 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.3 secs total energy = -886.67651726 Ry Harris-Foulkes estimate = -886.67651803 Ry estimated scf accuracy < 0.00000299 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.4 total cpu time spent up to now is 90.5 secs total energy = -886.67651776 Ry Harris-Foulkes estimate = -886.67651778 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 98.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9021 PWs) bands (ev): -25.5554 -25.5554 -25.4951 -25.4951 -25.4951 -25.4951 -25.4736 -25.4736 -25.4736 -25.4736 -25.4638 -25.4638 -8.5661 -8.5661 -8.5633 -8.5633 -8.5548 -8.5548 -8.5231 -8.5231 -8.4947 -8.4947 -8.2327 -8.2327 -7.6605 -7.6605 -7.5937 -7.5937 -7.5524 -7.5524 -7.4741 -7.4741 -7.4707 -7.4707 -7.3829 -7.3829 -7.3543 -7.3543 -7.2761 -7.2761 -7.2554 -7.2554 -7.2097 -7.2097 -7.1419 -7.1419 -7.0067 -7.0067 -5.9990 -5.9990 -5.9807 -5.9807 -5.9675 -5.9675 -5.9443 -5.9443 -5.6407 -5.6407 -5.6186 -5.6186 -5.4870 -5.4870 -5.4833 -5.4833 -5.3559 -5.3559 -5.3476 -5.3476 -4.2757 -4.2757 -4.0152 -4.0152 -3.0500 -3.0500 -3.0479 -3.0479 -2.9497 -2.9497 -2.9266 -2.9266 3.5927 3.5927 3.9566 3.9566 5.7478 5.7478 5.7598 5.7598 5.7745 5.7745 5.7878 5.7878 6.3513 6.3513 6.7194 6.7194 7.5284 7.5284 7.5293 7.5293 7.5311 7.5311 7.5640 7.5640 7.5831 7.5831 7.7006 7.7006 7.7022 7.7022 7.8679 7.8679 7.9536 7.9536 7.9564 7.9564 8.6126 8.6126 10.0713 10.0713 10.4191 10.4191 10.5305 10.5305 10.9531 10.9531 12.3011 12.3011 12.3113 12.3113 12.7382 12.7382 12.8377 12.8377 12.8411 12.8411 13.0016 13.0016 13.0146 13.0146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2804 ( 8919 PWs) bands (ev): -25.5466 -25.5466 -25.4929 -25.4929 -25.4929 -25.4929 -25.4755 -25.4755 -25.4755 -25.4755 -25.4725 -25.4725 -8.6120 -8.6120 -8.5902 -8.5902 -8.5777 -8.5777 -8.5138 -8.5138 -8.5011 -8.5011 -8.2738 -8.2738 -7.7602 -7.7602 -7.7035 -7.7035 -7.5425 -7.5425 -7.4548 -7.4548 -7.4081 -7.4081 -7.3801 -7.3801 -7.3364 -7.3364 -7.2831 -7.2831 -7.2034 -7.2034 -7.1780 -7.1780 -7.1398 -7.1398 -7.0751 -7.0751 -5.9797 -5.9797 -5.9640 -5.9640 -5.9553 -5.9553 -5.9329 -5.9329 -5.6196 -5.6196 -5.6043 -5.6043 -5.4788 -5.4788 -5.4788 -5.4788 -5.3583 -5.3583 -5.3465 -5.3465 -4.1379 -4.1379 -3.9458 -3.9458 -2.9739 -2.9739 -2.9678 -2.9678 -2.8730 -2.8730 -2.8593 -2.8593 3.6130 3.6130 3.8914 3.8914 5.6728 5.6728 5.6998 5.6998 5.7154 5.7154 5.7440 5.7440 6.1308 6.1308 6.3545 6.3545 7.2325 7.2325 7.2348 7.2348 7.3852 7.3852 7.3975 7.3975 7.5549 7.5549 7.7011 7.7011 7.7044 7.7044 7.7218 7.7218 7.7312 7.7312 7.8025 7.8025 9.0554 9.0554 9.9517 9.9517 10.1553 10.1553 10.7504 10.7504 11.1507 11.1507 11.9171 11.9171 12.6539 12.6539 12.6614 12.6614 12.9941 12.9941 12.9966 12.9966 13.2718 13.2719 13.3711 13.3712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5607 ( 8896 PWs) bands (ev): -25.5236 -25.5236 -25.4953 -25.4953 -25.4872 -25.4872 -25.4872 -25.4872 -25.4806 -25.4806 -25.4806 -25.4806 -8.6638 -8.6638 -8.6512 -8.6512 -8.5875 -8.5875 -8.5588 -8.5588 -8.4591 -8.4591 -8.3718 -8.3718 -7.8286 -7.8286 -7.8078 -7.8078 -7.5340 -7.5340 -7.4975 -7.4975 -7.3670 -7.3670 -7.3487 -7.3487 -7.3415 -7.3415 -7.2537 -7.2537 -7.2322 -7.2322 -7.1689 -7.1689 -7.1125 -7.1125 -7.0827 -7.0827 -5.9478 -5.9478 -5.9411 -5.9411 -5.9350 -5.9350 -5.9257 -5.9257 -5.5859 -5.5859 -5.5815 -5.5815 -5.4723 -5.4723 -5.4711 -5.4711 -5.3568 -5.3568 -5.3502 -5.3502 -3.9043 -3.9043 -3.8420 -3.8420 -2.8426 -2.8426 -2.8370 -2.8370 -2.7455 -2.7455 -2.7436 -2.7436 3.6758 3.6758 3.7710 3.7710 5.5624 5.5624 5.5895 5.5895 5.6057 5.6057 5.6339 5.6339 5.7975 5.7975 5.8620 5.8620 6.9155 6.9155 6.9202 6.9202 6.9716 6.9716 6.9765 6.9765 7.5580 7.5580 7.5642 7.5642 7.5766 7.5766 7.6042 7.6042 7.6104 7.6104 7.6492 7.6492 9.5736 9.5736 9.7547 9.7547 10.1272 10.1272 10.6178 10.6178 11.6840 11.6840 11.7778 11.7778 13.1789 13.1789 13.1884 13.1884 13.5059 13.5059 13.6271 13.6271 13.6422 13.6422 13.7944 13.7944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8978 PWs) bands (ev): -25.5478 -25.5478 -25.5061 -25.5061 -25.4998 -25.4998 -25.4761 -25.4761 -25.4685 -25.4685 -25.4584 -25.4584 -8.5730 -8.5730 -8.5605 -8.5605 -8.5455 -8.5455 -8.5250 -8.5250 -8.4767 -8.4767 -8.2809 -8.2809 -7.6358 -7.6358 -7.5835 -7.5835 -7.5311 -7.5311 -7.4834 -7.4834 -7.4671 -7.4671 -7.4026 -7.4026 -7.3818 -7.3818 -7.3319 -7.3319 -7.2349 -7.2349 -7.1808 -7.1808 -7.1389 -7.1389 -7.0313 -7.0313 -5.9999 -5.9999 -5.9797 -5.9797 -5.9358 -5.9358 -5.9121 -5.9121 -5.6439 -5.6439 -5.6254 -5.6254 -5.4698 -5.4698 -5.4677 -5.4677 -5.3551 -5.3551 -5.3487 -5.3487 -4.1197 -4.1197 -3.9139 -3.9139 -3.1661 -3.1661 -3.1311 -3.1311 -3.0379 -3.0379 -3.0055 -3.0055 3.5181 3.5181 3.7804 3.7804 5.8317 5.8317 5.9184 5.9184 6.1129 6.1129 6.1925 6.1925 6.3466 6.3466 6.5699 6.5699 7.1908 7.1908 7.3266 7.3266 7.4290 7.4290 7.4592 7.4592 7.5740 7.5740 7.7521 7.7521 7.7945 7.7945 7.8656 7.8656 7.9683 7.9683 7.9816 7.9816 9.3767 9.3767 10.3199 10.3199 10.3985 10.3985 10.4689 10.4689 10.5904 10.5904 11.6486 11.6486 12.1179 12.1179 12.4287 12.4287 12.7245 12.7245 12.9641 12.9641 13.1577 13.1578 13.3260 13.3260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2804 ( 8958 PWs) bands (ev): -25.5398 -25.5398 -25.5026 -25.5026 -25.4967 -25.4967 -25.4799 -25.4799 -25.4715 -25.4715 -25.4652 -25.4652 -8.6094 -8.6094 -8.5924 -8.5924 -8.5670 -8.5670 -8.5145 -8.5145 -8.5008 -8.5008 -8.3215 -8.3215 -7.7187 -7.7187 -7.6699 -7.6699 -7.5497 -7.5497 -7.4809 -7.4809 -7.4442 -7.4442 -7.3722 -7.3722 -7.3297 -7.3297 -7.3043 -7.3043 -7.2475 -7.2475 -7.1622 -7.1622 -7.1220 -7.1220 -7.0652 -7.0652 -5.9785 -5.9785 -5.9628 -5.9628 -5.9275 -5.9275 -5.9082 -5.9082 -5.6212 -5.6212 -5.6089 -5.6089 -5.4665 -5.4665 -5.4639 -5.4639 -5.3579 -5.3579 -5.3469 -5.3469 -3.9969 -3.9969 -3.8440 -3.8440 -3.0820 -3.0820 -3.0512 -3.0512 -2.9619 -2.9619 -2.9345 -2.9345 3.5300 3.5300 3.7308 3.7308 5.7424 5.7424 5.8139 5.8139 6.0598 6.0598 6.1131 6.1131 6.1448 6.1448 6.2091 6.2091 7.1207 7.1207 7.2909 7.2909 7.3318 7.3318 7.3823 7.3823 7.4577 7.4577 7.5047 7.5047 7.6231 7.6231 7.6698 7.6698 7.7961 7.7961 7.8554 7.8554 9.6351 9.6351 10.0784 10.0784 10.1752 10.1752 10.8394 10.8394 10.8965 10.8965 11.7694 11.7694 12.2035 12.2035 12.4786 12.4786 12.7012 12.7012 13.2993 13.2993 13.3645 13.3645 13.4343 13.4344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5607 ( 8951 PWs) bands (ev): -25.5192 -25.5192 -25.4977 -25.4977 -25.4898 -25.4898 -25.4889 -25.4889 -25.4795 -25.4795 -25.4793 -25.4793 -8.6582 -8.6582 -8.6400 -8.6400 -8.5922 -8.5922 -8.5592 -8.5592 -8.4825 -8.4825 -8.4104 -8.4104 -7.7761 -7.7761 -7.7564 -7.7564 -7.5538 -7.5538 -7.5233 -7.5233 -7.4356 -7.4356 -7.3767 -7.3767 -7.3057 -7.3057 -7.2836 -7.2836 -7.2086 -7.2086 -7.1383 -7.1383 -7.1071 -7.1071 -7.0817 -7.0817 -5.9473 -5.9473 -5.9403 -5.9403 -5.9133 -5.9133 -5.9055 -5.9055 -5.5864 -5.5864 -5.5830 -5.5830 -5.4620 -5.4620 -5.4604 -5.4604 -5.3562 -5.3562 -5.3500 -5.3500 -3.7876 -3.7876 -3.7374 -3.7374 -2.9410 -2.9410 -2.9190 -2.9190 -2.8331 -2.8331 -2.8138 -2.8138 3.5707 3.5707 3.6391 3.6391 5.5108 5.5108 5.5237 5.5237 5.8693 5.8693 5.9000 5.9000 6.0027 6.0027 6.0357 6.0357 6.8692 6.8692 6.9232 6.9232 6.9888 6.9888 7.0080 7.0080 7.3792 7.3792 7.3892 7.3892 7.4404 7.4404 7.4626 7.4626 7.7225 7.7225 7.7456 7.7456 9.7579 9.7579 9.8232 9.8232 10.3608 10.3608 10.8924 10.8924 11.5978 11.5978 11.7754 11.7754 12.7331 12.7331 13.1301 13.1301 13.2313 13.2313 13.4408 13.4408 13.5869 13.5870 13.7559 13.7559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8954 PWs) bands (ev): -25.5291 -25.5291 -25.5276 -25.5276 -25.5033 -25.5033 -25.4768 -25.4768 -25.4644 -25.4644 -25.4554 -25.4554 -8.5786 -8.5786 -8.5604 -8.5604 -8.5352 -8.5352 -8.5300 -8.5300 -8.4112 -8.4112 -8.3734 -8.3734 -7.6002 -7.6002 -7.5823 -7.5823 -7.5202 -7.5202 -7.4949 -7.4949 -7.4549 -7.4549 -7.3999 -7.3999 -7.3986 -7.3986 -7.3399 -7.3399 -7.3329 -7.3329 -7.1361 -7.1361 -7.0989 -7.0989 -7.0637 -7.0637 -5.9892 -5.9892 -5.9810 -5.9810 -5.9024 -5.9024 -5.8942 -5.8942 -5.6449 -5.6449 -5.6337 -5.6337 -5.4554 -5.4554 -5.4526 -5.4526 -5.3536 -5.3536 -5.3508 -5.3508 -3.8583 -3.8583 -3.7930 -3.7930 -3.3581 -3.3581 -3.2894 -3.2894 -3.1185 -3.1185 -3.0663 -3.0663 3.4990 3.4990 3.6197 3.6197 5.9427 5.9427 6.0901 6.0901 6.3587 6.3587 6.4390 6.4390 6.4780 6.4780 6.5897 6.5897 6.8945 6.8945 7.0851 7.0851 7.3892 7.3892 7.4987 7.4987 7.6016 7.6016 7.6391 7.6391 7.7907 7.7907 7.8867 7.8867 8.0010 8.0010 8.0386 8.0386 10.0971 10.0971 10.1309 10.1309 10.4511 10.4511 10.5798 10.5798 10.6836 10.6836 10.9941 10.9941 11.6834 11.6834 12.4574 12.4574 12.6448 12.6448 12.8469 12.8469 12.9516 12.9516 13.2016 13.2016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2804 ( 8966 PWs) bands (ev): -25.5226 -25.5226 -25.5224 -25.5224 -25.4997 -25.4997 -25.4807 -25.4807 -25.4684 -25.4684 -25.4621 -25.4621 -8.6114 -8.6114 -8.5875 -8.5875 -8.5537 -8.5537 -8.5314 -8.5314 -8.4532 -8.4532 -8.4054 -8.4054 -7.6578 -7.6578 -7.6209 -7.6209 -7.5875 -7.5875 -7.5227 -7.5227 -7.4391 -7.4391 -7.3851 -7.3851 -7.3563 -7.3563 -7.3090 -7.3090 -7.2884 -7.2884 -7.1291 -7.1291 -7.0958 -7.0958 -7.0731 -7.0731 -5.9717 -5.9717 -5.9612 -5.9612 -5.8993 -5.8993 -5.8924 -5.8924 -5.6216 -5.6216 -5.6139 -5.6139 -5.4538 -5.4538 -5.4514 -5.4514 -5.3575 -5.3575 -5.3475 -5.3475 -3.7660 -3.7660 -3.7152 -3.7152 -3.2618 -3.2618 -3.2102 -3.2102 -3.0366 -3.0366 -2.9942 -2.9942 3.4985 3.4985 3.5914 3.5914 5.7992 5.7992 5.8670 5.8670 6.0741 6.0741 6.1917 6.1917 6.4833 6.4833 6.5558 6.5558 6.9132 6.9132 7.1507 7.1507 7.3209 7.3209 7.3491 7.3491 7.4532 7.4532 7.4765 7.4765 7.5436 7.5436 7.7043 7.7043 7.7945 7.7945 7.8234 7.8234 10.0803 10.0803 10.1383 10.1383 10.2711 10.2711 10.8620 10.8620 11.0892 11.0892 11.1903 11.1903 11.8962 11.8962 12.5280 12.5280 12.6709 12.6709 13.0342 13.0342 13.1383 13.1383 13.5018 13.5019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5607 ( 8986 PWs) bands (ev): -25.5103 -25.5103 -25.5065 -25.5065 -25.4903 -25.4903 -25.4899 -25.4899 -25.4792 -25.4792 -25.4784 -25.4784 -8.6543 -8.6543 -8.6297 -8.6297 -8.5774 -8.5774 -8.5467 -8.5467 -8.5128 -8.5128 -8.4717 -8.4717 -7.6901 -7.6901 -7.6717 -7.6717 -7.6156 -7.6156 -7.5833 -7.5833 -7.4683 -7.4683 -7.4315 -7.4315 -7.2951 -7.2951 -7.2554 -7.2554 -7.1945 -7.1945 -7.1304 -7.1304 -7.0996 -7.0996 -7.0818 -7.0818 -5.9436 -5.9436 -5.9382 -5.9382 -5.8929 -5.8929 -5.8903 -5.8903 -5.5864 -5.5864 -5.5842 -5.5842 -5.4516 -5.4516 -5.4507 -5.4507 -5.3557 -5.3557 -5.3498 -5.3498 -3.6087 -3.6087 -3.5908 -3.5908 -3.0987 -3.0987 -3.0819 -3.0819 -2.8931 -2.8931 -2.8770 -2.8770 3.5094 3.5094 3.5414 3.5414 5.4217 5.4217 5.4314 5.4314 5.9526 5.9526 6.0452 6.0452 6.4739 6.4739 6.4975 6.4975 6.7630 6.7630 6.7943 6.7943 6.9583 6.9583 7.0054 7.0054 7.3026 7.3026 7.3240 7.3240 7.3356 7.3356 7.3952 7.3952 7.7136 7.7136 7.7156 7.7156 9.8513 9.8513 9.8823 9.8823 10.6075 10.6075 11.0673 11.0673 11.6142 11.6142 11.7958 11.7958 12.6308 12.6308 12.9647 12.9647 13.2814 13.2814 13.3147 13.3147 13.4953 13.4953 13.8510 13.8515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8961 PWs) bands (ev): -25.5344 -25.5344 -25.5150 -25.5150 -25.5126 -25.5126 -25.4724 -25.4724 -25.4671 -25.4671 -25.4553 -25.4553 -8.5843 -8.5843 -8.5577 -8.5577 -8.5378 -8.5378 -8.5012 -8.5012 -8.4516 -8.4516 -8.3569 -8.3569 -7.6075 -7.6075 -7.5807 -7.5807 -7.5094 -7.5094 -7.4894 -7.4894 -7.4543 -7.4543 -7.4307 -7.4307 -7.3745 -7.3745 -7.3648 -7.3648 -7.3150 -7.3150 -7.1281 -7.1281 -7.1061 -7.1061 -7.0605 -7.0605 -5.9872 -5.9872 -5.9776 -5.9776 -5.9065 -5.9065 -5.8950 -5.8950 -5.6442 -5.6442 -5.6345 -5.6345 -5.4560 -5.4560 -5.4532 -5.4532 -5.3537 -5.3537 -5.3508 -5.3508 -3.8897 -3.8897 -3.7872 -3.7872 -3.2808 -3.2808 -3.2589 -3.2589 -3.1537 -3.1537 -3.1149 -3.1149 3.5039 3.5039 3.6219 3.6219 6.0153 6.0153 6.1026 6.1026 6.3219 6.3219 6.3576 6.3576 6.4380 6.4380 6.5040 6.5040 7.0791 7.0791 7.2105 7.2105 7.3346 7.3346 7.4104 7.4104 7.6222 7.6222 7.6642 7.6642 7.7294 7.7294 7.8913 7.8913 7.9708 7.9708 8.0357 8.0357 9.9717 9.9717 10.2651 10.2651 10.4571 10.4571 10.5235 10.5235 10.6941 10.6941 11.1201 11.1201 11.8505 11.8505 12.4228 12.4228 12.4305 12.4305 12.7519 12.7519 12.9896 12.9896 13.1129 13.1129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2804 ( 8973 PWs) bands (ev): -25.5278 -25.5278 -25.5101 -25.5101 -25.5090 -25.5090 -25.4763 -25.4763 -25.4709 -25.4709 -25.4618 -25.4618 -8.6086 -8.6086 -8.5874 -8.5874 -8.5477 -8.5477 -8.5229 -8.5229 -8.4839 -8.4839 -8.3930 -8.3930 -7.6655 -7.6655 -7.6269 -7.6269 -7.5689 -7.5689 -7.4984 -7.4984 -7.4817 -7.4817 -7.3874 -7.3874 -7.3366 -7.3366 -7.3134 -7.3134 -7.2874 -7.2874 -7.1247 -7.1247 -7.1018 -7.1018 -7.0705 -7.0705 -5.9691 -5.9691 -5.9592 -5.9592 -5.9028 -5.9028 -5.8932 -5.8932 -5.6209 -5.6209 -5.6146 -5.6146 -5.4543 -5.4543 -5.4519 -5.4519 -5.3575 -5.3575 -5.3475 -5.3475 -3.7910 -3.7910 -3.7140 -3.7140 -3.1891 -3.1891 -3.1748 -3.1748 -3.0740 -3.0740 -3.0425 -3.0425 3.5035 3.5035 3.5943 3.5943 5.8316 5.8316 5.8483 5.8483 6.0845 6.0845 6.2444 6.2444 6.3804 6.3804 6.4661 6.4661 7.0470 7.0470 7.1807 7.1807 7.2666 7.2666 7.3607 7.3607 7.4183 7.4183 7.5516 7.5516 7.6004 7.6004 7.6435 7.6435 7.7474 7.7474 7.8061 7.8061 10.0727 10.0727 10.1843 10.1843 10.2171 10.2171 10.8676 10.8676 10.9997 10.9997 11.3208 11.3208 12.0770 12.0770 12.3700 12.3700 12.6508 12.6508 12.9233 12.9233 13.2523 13.2523 13.3774 13.3774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5607 ( 8968 PWs) bands (ev): -25.5119 -25.5119 -25.5022 -25.5022 -25.4968 -25.4968 -25.4849 -25.4849 -25.4804 -25.4804 -25.4783 -25.4783 -8.6435 -8.6435 -8.6281 -8.6281 -8.5812 -8.5812 -8.5591 -8.5591 -8.5160 -8.5160 -8.4660 -8.4660 -7.7004 -7.7004 -7.6812 -7.6812 -7.5948 -7.5948 -7.5531 -7.5531 -7.4983 -7.4983 -7.4452 -7.4452 -7.2842 -7.2842 -7.2407 -7.2407 -7.2019 -7.2019 -7.1324 -7.1324 -7.1036 -7.1036 -7.0798 -7.0798 -5.9421 -5.9421 -5.9362 -5.9362 -5.8965 -5.8965 -5.8900 -5.8900 -5.5862 -5.5862 -5.5844 -5.5844 -5.4521 -5.4521 -5.4509 -5.4509 -5.3557 -5.3557 -5.3498 -5.3498 -3.6234 -3.6234 -3.5970 -3.5970 -3.0405 -3.0405 -3.0324 -3.0324 -2.9382 -2.9382 -2.9199 -2.9199 3.5145 3.5145 3.5456 3.5456 5.4149 5.4149 5.4260 5.4260 5.9948 5.9948 6.1077 6.1077 6.3507 6.3507 6.3970 6.3970 6.7991 6.7991 6.8289 6.8289 6.9817 6.9817 7.0042 7.0042 7.2979 7.2979 7.3065 7.3065 7.4245 7.4245 7.4472 7.4472 7.6619 7.6619 7.6704 7.6704 9.8800 9.8800 9.9099 9.9099 10.5445 10.5445 11.0232 11.0232 11.6219 11.6219 11.7789 11.7789 12.6294 12.6294 13.0416 13.0416 13.2251 13.2251 13.3967 13.3967 13.5361 13.5361 13.7969 13.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3295 ev ! total energy = -886.67651778 Ry Harris-Foulkes estimate = -886.67651778 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -373.93788894 Ry hartree contribution = 257.66263337 Ry xc contribution = -232.19748746 Ry ewald contribution = -538.20377475 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sr3GaN3.save init_run : 3.05s CPU 3.20s WALL ( 1 calls) electrons : 92.45s CPU 93.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.66s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 79.69s CPU 80.48s WALL ( 11 calls) sum_band : 11.07s CPU 11.21s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.56s CPU 1.60s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 276 calls) cegterg : 77.95s CPU 78.68s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.41s WALL ( 132 calls) addusdens : 0.82s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 46.23s CPU 46.80s WALL ( 654 calls) s_psi : 4.18s CPU 4.25s WALL ( 654 calls) g_psi : 0.04s CPU 0.05s WALL ( 510 calls) cdiaghg : 22.94s CPU 22.96s WALL ( 642 calls) cegterg:over : 2.96s CPU 2.96s WALL ( 510 calls) cegterg:upda : 1.78s CPU 1.84s WALL ( 510 calls) cegterg:last : 0.71s CPU 0.72s WALL ( 132 calls) cdiaghg:chol : 0.98s CPU 1.02s WALL ( 642 calls) cdiaghg:inve : 0.77s CPU 0.80s WALL ( 642 calls) cdiaghg:para : 1.63s CPU 1.67s WALL ( 1284 calls) Called by h_psi: h_psi:vloc : 38.31s CPU 38.93s WALL ( 654 calls) h_psi:vnl : 7.86s CPU 7.78s WALL ( 654 calls) add_vuspsi : 4.15s CPU 4.11s WALL ( 654 calls) General routines calbec : 5.04s CPU 5.01s WALL ( 786 calls) fft : 0.22s CPU 0.22s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 43.91s CPU 44.47s WALL ( 237340 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 28.09s CPU 28.20s WALL ( 237788 calls) PWSCF : 1m41.35s CPU 1m43.69s WALL This run was terminated on: 22:12:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=