Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:29:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 19 2911 2893 403 Max 74 74 20 2914 2910 408 Sum 5317 5305 1417 209735 208883 29155 bravais-lattice index = 14 lattice parameter (alat) = 15.4976 a.u. unit-cell volume = 2160.6603 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 80.0000 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)= 15.497643 celldm(2)= 1.000000 celldm(3)= 0.670284 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 0.670284 ) 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 1.491905 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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. # 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 Cr 14.00 51.99610 Cr( 1.00) Ba 10.00 137.32700 Ba( 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 ) ( 0.3351421 ) 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 ) ( 0.3351421 ) 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 ) ( 0.3351421 ) 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 ) ( 0.3351421 ) 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 ) ( 0.3351421 ) 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 ) ( 0.3351421 ) 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 0.2983809), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5967619), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2983809), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5967619), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2983809), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5967619), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2983809), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5967619), 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: 209735 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 208883 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 728, 142) NL pseudopotentials 2.01 Mb ( 364, 362) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2914) G-vector shells 0.01 Mb ( 1416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 728, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.57 Mb ( 362, 2, 142) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 117.89489, renormalised to 118.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 82.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 44.1 secs total energy = -833.96395409 Ry Harris-Foulkes estimate = -845.41000097 Ry estimated scf accuracy < 13.80900351 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 82.3 secs total energy = -832.82789087 Ry Harris-Foulkes estimate = -866.98890101 Ry estimated scf accuracy < 111.92508552 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 109.9 secs total energy = -842.31566491 Ry Harris-Foulkes estimate = -843.41231048 Ry estimated scf accuracy < 3.29538428 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 3.2 total cpu time spent up to now is 134.2 secs total energy = -842.96023935 Ry Harris-Foulkes estimate = -842.98919952 Ry estimated scf accuracy < 0.74335360 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 4.8 total cpu time spent up to now is 158.6 secs total energy = -842.88484537 Ry Harris-Foulkes estimate = -842.97231287 Ry estimated scf accuracy < 0.55227534 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 1.8 total cpu time spent up to now is 178.1 secs total energy = -842.90432808 Ry Harris-Foulkes estimate = -842.91731652 Ry estimated scf accuracy < 0.04739136 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 7.2 total cpu time spent up to now is 208.2 secs total energy = -842.90669177 Ry Harris-Foulkes estimate = -842.90939362 Ry estimated scf accuracy < 0.01269544 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.3 total cpu time spent up to now is 228.7 secs total energy = -842.90583929 Ry Harris-Foulkes estimate = -842.90738464 Ry estimated scf accuracy < 0.00637793 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-06, avg # of iterations = 2.6 total cpu time spent up to now is 250.2 secs total energy = -842.90603406 Ry Harris-Foulkes estimate = -842.90630610 Ry estimated scf accuracy < 0.00116956 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.91E-07, avg # of iterations = 5.2 total cpu time spent up to now is 276.9 secs total energy = -842.90616488 Ry Harris-Foulkes estimate = -842.90616955 Ry estimated scf accuracy < 0.00005052 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-08, avg # of iterations = 3.3 total cpu time spent up to now is 301.7 secs total energy = -842.90617135 Ry Harris-Foulkes estimate = -842.90617445 Ry estimated scf accuracy < 0.00002638 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.9 total cpu time spent up to now is 319.9 secs total energy = -842.90617137 Ry Harris-Foulkes estimate = -842.90617262 Ry estimated scf accuracy < 0.00000582 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 3.1 total cpu time spent up to now is 342.8 secs total energy = -842.90617254 Ry Harris-Foulkes estimate = -842.90617303 Ry estimated scf accuracy < 0.00000253 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 363.9 secs total energy = -842.90617268 Ry Harris-Foulkes estimate = -842.90617273 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.2 total cpu time spent up to now is 391.8 secs total energy = -842.90617273 Ry Harris-Foulkes estimate = -842.90617274 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 411.7 secs total energy = -842.90617273 Ry Harris-Foulkes estimate = -842.90617273 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 434.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26129 PWs) bands (ev): -62.0554 -62.0554 -62.0536 -62.0536 -34.2189 -34.2189 -34.2186 -34.2186 -33.3655 -33.3655 -33.3652 -33.3652 -33.0005 -33.0005 -33.0004 -33.0004 -18.1984 -18.1984 -18.0712 -18.0712 -18.0711 -18.0711 -18.0108 -18.0108 -18.0107 -18.0107 -17.9811 -17.9811 -5.1839 -5.1839 -5.1418 -5.1418 -5.0365 -5.0365 -5.0216 -5.0216 -4.9840 -4.9840 -4.5461 -4.5461 -4.2440 -4.2440 -4.2139 -4.2139 -4.2135 -4.2135 -3.9044 -3.9044 -3.6540 -3.6540 -3.5256 -3.5256 -3.2531 -3.2531 -3.0059 -3.0059 -2.9203 -2.9203 -2.8853 -2.8853 -2.8081 -2.8081 -2.6302 -2.6302 -2.5318 -2.5318 -2.3712 -2.3712 -2.3250 -2.3250 -2.2736 -2.2736 -2.2535 -2.2535 -2.0456 -2.0456 5.7480 5.7480 5.7719 5.7719 5.8008 5.8008 5.8072 5.8072 5.9498 5.9498 6.0273 6.0273 6.4496 6.4496 6.4592 6.4592 6.6512 6.6512 6.6612 6.6612 6.8073 6.8073 6.8334 6.8334 6.9779 6.9779 7.0046 7.0046 7.1452 7.1452 7.1795 7.1795 7.7716 7.7716 7.9537 7.9537 8.6566 8.6566 8.7319 8.7319 9.8494 9.8494 10.8969 10.8969 10.9186 10.9186 10.9476 10.9476 10.9927 10.9927 11.0552 11.0552 11.2083 11.2083 11.2274 11.2274 11.3331 11.3331 11.7629 11.7629 11.7828 11.7828 11.9435 11.9435 11.9868 11.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2984 ( 26015 PWs) bands (ev): -62.0542 -62.0542 -62.0513 -62.0513 -34.2187 -34.2187 -34.2183 -34.2183 -33.3653 -33.3653 -33.3649 -33.3649 -33.0004 -33.0004 -32.9999 -32.9999 -18.1772 -18.1772 -18.0644 -18.0644 -18.0644 -18.0644 -18.0156 -18.0156 -18.0155 -18.0155 -18.0013 -18.0013 -5.3320 -5.3320 -5.2720 -5.2720 -5.1475 -5.1475 -5.1017 -5.1017 -5.0445 -5.0445 -4.7553 -4.7553 -4.3928 -4.3928 -4.2933 -4.2933 -4.0455 -4.0455 -3.8906 -3.8906 -3.6993 -3.6993 -3.5000 -3.5000 -3.0691 -3.0691 -2.8738 -2.8738 -2.8214 -2.8214 -2.7611 -2.7611 -2.5598 -2.5598 -2.5497 -2.5497 -2.5130 -2.5130 -2.2924 -2.2924 -2.2659 -2.2659 -2.1466 -2.1466 -2.0638 -2.0638 -2.0362 -2.0362 5.7439 5.7439 5.7589 5.7589 5.7825 5.7825 5.7929 5.7929 5.9689 5.9689 5.9744 5.9744 6.2080 6.2080 6.2122 6.2122 6.4322 6.4322 6.4534 6.4534 6.8775 6.8775 6.8956 6.8956 6.9754 6.9754 7.0503 7.0503 7.0548 7.0548 7.0765 7.0765 7.7614 7.7614 7.9154 7.9154 8.6894 8.6894 8.7603 8.7603 9.7647 9.7647 10.6634 10.6634 10.6752 10.6752 10.8630 10.8630 10.8845 10.8845 10.9262 10.9262 11.1244 11.1244 11.1417 11.1417 11.4372 11.4372 11.7322 11.7322 11.7730 11.7730 11.7921 11.7921 12.0925 12.0937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5968 ( 26154 PWs) bands (ev): -62.0552 -62.0552 -62.0543 -62.0543 -34.2189 -34.2189 -34.2188 -34.2188 -33.3655 -33.3655 -33.3654 -33.3654 -33.0007 -33.0007 -33.0003 -33.0003 -18.1221 -18.1221 -18.0549 -18.0549 -18.0477 -18.0477 -18.0477 -18.0477 -18.0291 -18.0291 -18.0290 -18.0290 -5.4245 -5.4245 -5.4087 -5.4087 -5.3539 -5.3539 -5.3189 -5.3189 -5.1687 -5.1687 -5.0827 -5.0827 -4.3086 -4.3086 -4.2748 -4.2748 -4.0236 -4.0236 -3.9697 -3.9697 -3.6437 -3.6437 -3.5530 -3.5530 -2.9191 -2.9191 -2.8625 -2.8625 -2.6881 -2.6881 -2.5307 -2.5307 -2.5124 -2.5124 -2.4906 -2.4906 -2.1963 -2.1963 -2.0650 -2.0650 -2.0190 -2.0190 -1.9215 -1.9215 -1.9145 -1.9145 -1.8477 -1.8477 5.7280 5.7280 5.7301 5.7301 5.7518 5.7518 5.7543 5.7543 5.9686 5.9686 5.9810 5.9810 6.0336 6.0336 6.0875 6.0875 6.1216 6.1216 6.1270 6.1270 6.6325 6.6325 6.6739 6.6739 6.8811 6.8811 6.9063 6.9063 6.9688 6.9688 6.9928 6.9928 7.7673 7.7673 7.8164 7.8164 8.6809 8.6809 8.8032 8.8032 9.8930 9.8930 10.4626 10.4626 10.4669 10.4669 10.4763 10.4763 10.4861 10.4861 10.6679 10.6679 11.1056 11.1056 11.1312 11.1312 11.2019 11.2019 11.3557 11.3557 11.3924 11.3924 11.5460 11.5460 12.9095 12.9095 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26102 PWs) bands (ev): -62.0545 -62.0545 -62.0538 -62.0538 -34.2188 -34.2188 -34.2187 -34.2187 -33.3654 -33.3654 -33.3653 -33.3653 -33.0004 -33.0004 -33.0003 -33.0003 -18.1823 -18.1823 -18.0934 -18.0934 -18.0798 -18.0798 -18.0164 -18.0164 -18.0007 -18.0007 -17.9708 -17.9708 -5.2333 -5.2333 -5.1023 -5.1023 -5.0931 -5.0931 -5.0226 -5.0226 -4.9620 -4.9620 -4.6394 -4.6394 -4.2446 -4.2446 -4.1529 -4.1529 -4.0790 -4.0790 -3.8440 -3.8440 -3.6358 -3.6358 -3.5693 -3.5693 -3.2584 -3.2584 -3.0708 -3.0708 -2.9910 -2.9910 -2.8197 -2.8197 -2.7538 -2.7538 -2.6124 -2.6124 -2.5468 -2.5468 -2.5054 -2.5054 -2.3702 -2.3702 -2.2616 -2.2616 -2.1405 -2.1405 -2.0446 -2.0446 5.4901 5.4901 5.4988 5.4988 5.6657 5.6657 5.6827 5.6827 5.9986 5.9986 6.0467 6.0467 6.4630 6.4630 6.4772 6.4772 6.6147 6.6147 6.6383 6.6383 6.9673 6.9673 7.0900 7.0900 7.1640 7.1640 7.1805 7.1805 7.2164 7.2164 7.3408 7.3408 7.7173 7.7173 7.9012 7.9012 8.6381 8.6381 8.6963 8.6963 9.6887 9.6887 10.6536 10.6536 10.8585 10.8585 11.0586 11.0586 11.1820 11.1820 11.2742 11.2742 11.3714 11.3714 11.4351 11.4351 11.5413 11.5413 11.7522 11.7522 11.8430 11.8430 12.1409 12.1409 12.1460 12.1461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2984 ( 26111 PWs) bands (ev): -62.0543 -62.0543 -62.0541 -62.0541 -34.2187 -34.2187 -34.2187 -34.2187 -33.3654 -33.3654 -33.3654 -33.3654 -33.0003 -33.0003 -33.0003 -33.0003 -18.1628 -18.1628 -18.0840 -18.0840 -18.0717 -18.0717 -18.0246 -18.0246 -18.0077 -18.0077 -17.9877 -17.9877 -5.3941 -5.3941 -5.2416 -5.2416 -5.2112 -5.2112 -5.0893 -5.0893 -5.0329 -5.0329 -4.7754 -4.7754 -4.3206 -4.3206 -4.2091 -4.2091 -4.0128 -4.0128 -3.8834 -3.8834 -3.6986 -3.6986 -3.5435 -3.5435 -3.0657 -3.0657 -2.9302 -2.9302 -2.8555 -2.8555 -2.6995 -2.6995 -2.6411 -2.6411 -2.5324 -2.5324 -2.4459 -2.4459 -2.3490 -2.3490 -2.2503 -2.2503 -2.1699 -2.1699 -2.0451 -2.0451 -2.0143 -2.0143 5.4765 5.4765 5.5015 5.5015 5.6485 5.6485 5.6728 5.6728 5.9898 5.9898 6.0122 6.0122 6.2455 6.2455 6.2810 6.2810 6.4297 6.4297 6.4697 6.4697 6.9627 6.9627 6.9992 6.9992 7.0495 7.0495 7.1531 7.1531 7.2334 7.2334 7.3576 7.3576 7.7035 7.7035 7.8587 7.8587 8.6823 8.6823 8.7048 8.7048 9.6768 9.6768 10.6081 10.6081 10.6798 10.6798 10.8033 10.8033 10.8981 10.8981 11.0137 11.0137 11.2051 11.2051 11.3892 11.3892 11.4957 11.4957 11.6558 11.6558 11.9691 11.9691 11.9935 11.9935 12.2303 12.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5968 ( 26102 PWs) bands (ev): -62.0543 -62.0543 -62.0538 -62.0538 -34.2187 -34.2187 -34.2187 -34.2187 -33.3654 -33.3654 -33.3653 -33.3653 -33.0004 -33.0004 -33.0003 -33.0003 -18.1131 -18.1131 -18.0646 -18.0646 -18.0510 -18.0510 -18.0502 -18.0502 -18.0266 -18.0266 -18.0250 -18.0250 -5.5356 -5.5356 -5.4660 -5.4660 -5.3342 -5.3342 -5.2728 -5.2728 -5.1420 -5.1420 -5.0450 -5.0450 -4.2492 -4.2492 -4.2033 -4.2033 -3.9924 -3.9924 -3.9422 -3.9422 -3.6912 -3.6912 -3.6197 -3.6197 -2.9279 -2.9279 -2.8704 -2.8704 -2.6991 -2.6991 -2.5808 -2.5808 -2.4954 -2.4954 -2.4549 -2.4549 -2.1664 -2.1664 -2.0699 -2.0699 -2.0244 -2.0244 -1.9597 -1.9597 -1.9043 -1.9043 -1.8408 -1.8408 5.4920 5.4920 5.5154 5.5154 5.6427 5.6427 5.6886 5.6886 5.9655 5.9655 5.9961 5.9961 6.0459 6.0459 6.0665 6.0665 6.1315 6.1315 6.1741 6.1741 6.5791 6.5791 6.6092 6.6092 7.0304 7.0304 7.1073 7.1073 7.2333 7.2333 7.2960 7.2960 7.6801 7.6801 7.7347 7.7347 8.7099 8.7099 8.7705 8.7705 9.7729 9.7729 10.2184 10.2184 10.4800 10.4800 10.5431 10.5431 10.5669 10.5669 10.6973 10.6973 10.9885 10.9885 11.0383 11.0383 11.5819 11.5819 11.6913 11.6913 11.8235 11.8235 12.0668 12.0668 12.6198 12.6198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26120 PWs) bands (ev): -62.0547 -62.0547 -62.0541 -62.0541 -34.2188 -34.2188 -34.2187 -34.2187 -33.3655 -33.3655 -33.3654 -33.3654 -33.0004 -33.0004 -33.0003 -33.0003 -18.1449 -18.1449 -18.1364 -18.1364 -18.0868 -18.0868 -18.0187 -18.0187 -17.9922 -17.9922 -17.9644 -17.9644 -5.2619 -5.2619 -5.1387 -5.1387 -5.0589 -5.0589 -5.0538 -5.0538 -4.9284 -4.9284 -4.7196 -4.7196 -4.1955 -4.1955 -4.1551 -4.1551 -3.9628 -3.9628 -3.7786 -3.7786 -3.6226 -3.6226 -3.6135 -3.6135 -3.2354 -3.2354 -3.1242 -3.1242 -3.0077 -3.0077 -2.8332 -2.8332 -2.7374 -2.7374 -2.6478 -2.6478 -2.5417 -2.5417 -2.4672 -2.4672 -2.4639 -2.4639 -2.2338 -2.2338 -2.0813 -2.0813 -2.0731 -2.0731 5.3296 5.3296 5.3506 5.3506 5.5564 5.5564 5.5580 5.5580 5.9985 5.9985 6.0425 6.0425 6.4775 6.4775 6.5333 6.5333 6.5438 6.5438 6.6151 6.6151 7.0957 7.0957 7.1740 7.1740 7.2118 7.2118 7.2167 7.2167 7.4632 7.4632 7.5979 7.5979 7.7647 7.7647 7.7788 7.7788 8.6555 8.6555 8.6850 8.6850 9.5242 9.5242 10.5073 10.5073 10.8075 10.8075 11.1304 11.1304 11.2197 11.2197 11.3635 11.3635 11.6160 11.6160 11.6341 11.6341 11.6964 11.6964 11.9316 11.9316 11.9546 11.9546 12.1574 12.1578 12.3366 12.3366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2984 ( 26120 PWs) bands (ev): -62.0544 -62.0544 -62.0544 -62.0544 -34.2188 -34.2188 -34.2188 -34.2188 -33.3655 -33.3655 -33.3654 -33.3654 -33.0003 -33.0003 -33.0003 -33.0003 -18.1278 -18.1278 -18.1240 -18.1240 -18.0775 -18.0775 -18.0273 -18.0273 -18.0013 -18.0013 -17.9806 -17.9806 -5.4284 -5.4284 -5.3009 -5.3009 -5.1833 -5.1833 -5.1006 -5.1006 -5.0019 -5.0019 -4.8161 -4.8161 -4.2321 -4.2321 -4.1406 -4.1406 -4.0015 -4.0015 -3.8335 -3.8335 -3.7365 -3.7365 -3.5771 -3.5771 -3.0341 -3.0341 -2.9833 -2.9833 -2.8376 -2.8376 -2.7602 -2.7602 -2.6435 -2.6435 -2.5485 -2.5485 -2.3847 -2.3847 -2.3538 -2.3538 -2.2833 -2.2833 -2.1616 -2.1616 -2.0625 -2.0625 -1.9919 -1.9919 5.3283 5.3283 5.3540 5.3540 5.5261 5.5261 5.5642 5.5642 5.9844 5.9844 6.0143 6.0143 6.2813 6.2813 6.3606 6.3606 6.3800 6.3800 6.4582 6.4582 6.9666 6.9666 6.9987 6.9987 7.1344 7.1344 7.2472 7.2472 7.4925 7.4925 7.5999 7.5999 7.7324 7.7324 7.7527 7.7527 8.6745 8.6745 8.6969 8.6969 9.5891 9.5891 10.5252 10.5252 10.6010 10.6010 10.7546 10.7546 10.9412 10.9412 11.0166 11.0166 11.2340 11.2340 11.4380 11.4380 11.8473 11.8473 11.9437 11.9437 11.9618 11.9618 12.1178 12.1178 12.3667 12.3667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5968 ( 26104 PWs) bands (ev): -62.0543 -62.0543 -62.0538 -62.0538 -34.2187 -34.2187 -34.2187 -34.2187 -33.3654 -33.3654 -33.3653 -33.3653 -33.0004 -33.0004 -33.0004 -33.0004 -18.0937 -18.0937 -18.0862 -18.0862 -18.0536 -18.0536 -18.0493 -18.0493 -18.0248 -18.0248 -18.0229 -18.0229 -5.5913 -5.5913 -5.5371 -5.5371 -5.2894 -5.2894 -5.2387 -5.2387 -5.1377 -5.1377 -5.0510 -5.0510 -4.1664 -4.1664 -4.0942 -4.0942 -4.0004 -4.0004 -3.8928 -3.8928 -3.7556 -3.7556 -3.7010 -3.7010 -2.9113 -2.9113 -2.8838 -2.8838 -2.7073 -2.7073 -2.6192 -2.6192 -2.4953 -2.4953 -2.4353 -2.4353 -2.1312 -2.1312 -2.0745 -2.0745 -2.0338 -2.0338 -1.9860 -1.9860 -1.9102 -1.9102 -1.8356 -1.8356 5.3636 5.3636 5.3721 5.3721 5.5412 5.5412 5.5951 5.5951 5.9751 5.9751 6.0196 6.0196 6.0715 6.0715 6.0980 6.0980 6.1223 6.1223 6.1435 6.1435 6.5304 6.5304 6.5481 6.5481 7.1531 7.1531 7.2175 7.2175 7.5104 7.5104 7.5506 7.5506 7.6248 7.6248 7.6437 7.6437 8.7282 8.7282 8.7370 8.7370 9.7724 9.7724 10.1146 10.1146 10.4898 10.4898 10.5131 10.5131 10.6047 10.6047 10.6973 10.6973 10.8150 10.8150 10.9238 10.9238 11.8599 11.8599 11.9946 11.9946 12.5123 12.5123 12.5275 12.5275 12.6187 12.6187 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 26106 PWs) bands (ev): -62.0543 -62.0543 -62.0541 -62.0541 -34.2188 -34.2188 -34.2187 -34.2187 -33.3654 -33.3654 -33.3654 -33.3654 -33.0003 -33.0003 -33.0003 -33.0003 -18.1540 -18.1540 -18.1129 -18.1129 -18.1048 -18.1048 -18.0097 -18.0097 -17.9979 -17.9979 -17.9641 -17.9641 -5.2446 -5.2446 -5.1723 -5.1723 -5.0655 -5.0655 -5.0164 -5.0164 -4.9462 -4.9462 -4.7186 -4.7186 -4.1981 -4.1981 -4.1408 -4.1408 -3.9657 -3.9657 -3.7920 -3.7920 -3.6379 -3.6379 -3.6066 -3.6066 -3.2089 -3.2089 -3.1084 -3.1084 -3.0180 -3.0180 -2.8587 -2.8587 -2.7224 -2.7224 -2.6484 -2.6484 -2.5704 -2.5704 -2.4968 -2.4968 -2.4012 -2.4012 -2.2075 -2.2075 -2.1370 -2.1370 -2.0549 -2.0549 5.3686 5.3686 5.4021 5.4021 5.5270 5.5270 5.5588 5.5588 5.9444 5.9444 5.9736 5.9736 6.4781 6.4781 6.5155 6.5155 6.5697 6.5697 6.6056 6.6056 7.1821 7.1821 7.1987 7.1987 7.2161 7.2161 7.2761 7.2761 7.4062 7.4062 7.5650 7.5650 7.7263 7.7263 7.8134 7.8134 8.6548 8.6548 8.6713 8.6713 9.5195 9.5195 10.4731 10.4731 10.9284 10.9284 11.0393 11.0393 11.2631 11.2631 11.3477 11.3477 11.5757 11.5757 11.5871 11.5871 11.7501 11.7501 11.7680 11.7680 11.9474 11.9474 11.9559 11.9559 12.3249 12.3249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2984 ( 26093 PWs) bands (ev): -62.0540 -62.0540 -62.0539 -62.0539 -34.2187 -34.2187 -34.2187 -34.2187 -33.3654 -33.3654 -33.3653 -33.3653 -33.0003 -33.0003 -33.0003 -33.0003 -18.1374 -18.1374 -18.1007 -18.1007 -18.0952 -18.0952 -18.0185 -18.0185 -18.0067 -18.0067 -17.9801 -17.9801 -5.4115 -5.4115 -5.3341 -5.3341 -5.1743 -5.1743 -5.0687 -5.0687 -5.0248 -5.0248 -4.8199 -4.8199 -4.2271 -4.2271 -4.1470 -4.1470 -3.9895 -3.9895 -3.8469 -3.8469 -3.7379 -3.7379 -3.5772 -3.5772 -3.0268 -3.0268 -2.9535 -2.9535 -2.8519 -2.8519 -2.7763 -2.7763 -2.6328 -2.6328 -2.5687 -2.5687 -2.3862 -2.3862 -2.3522 -2.3522 -2.2490 -2.2490 -2.1782 -2.1782 -2.0693 -2.0693 -1.9945 -1.9945 5.3749 5.3749 5.3867 5.3867 5.5249 5.5249 5.5522 5.5522 5.9298 5.9298 5.9485 5.9485 6.2914 6.2914 6.3338 6.3338 6.3933 6.3933 6.4586 6.4586 6.9679 6.9679 7.0015 7.0015 7.2462 7.2462 7.3069 7.3069 7.4292 7.4292 7.5677 7.5677 7.7047 7.7047 7.7757 7.7757 8.6781 8.6781 8.6835 8.6835 9.5817 9.5817 10.4739 10.4739 10.6911 10.6911 10.7761 10.7761 10.8539 10.8539 11.0135 11.0135 11.2735 11.2735 11.3274 11.3274 11.7203 11.7203 11.8843 11.8843 12.1043 12.1043 12.2262 12.2262 12.4171 12.4172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5968 ( 26127 PWs) bands (ev): -62.0544 -62.0544 -62.0544 -62.0544 -34.2188 -34.2188 -34.2188 -34.2188 -33.3654 -33.3654 -33.3654 -33.3654 -33.0004 -33.0004 -33.0004 -33.0004 -18.0975 -18.0975 -18.0757 -18.0757 -18.0677 -18.0677 -18.0394 -18.0394 -18.0290 -18.0290 -18.0213 -18.0213 -5.5832 -5.5832 -5.5492 -5.5492 -5.2793 -5.2793 -5.2226 -5.2226 -5.1572 -5.1572 -5.0571 -5.0571 -4.1581 -4.1581 -4.0992 -4.0992 -3.9942 -3.9942 -3.9038 -3.9038 -3.7570 -3.7570 -3.6971 -3.6971 -2.9081 -2.9081 -2.8647 -2.8647 -2.7284 -2.7284 -2.5902 -2.5902 -2.5339 -2.5339 -2.4226 -2.4226 -2.1383 -2.1383 -2.0682 -2.0682 -2.0340 -2.0340 -1.9803 -1.9803 -1.9207 -1.9207 -1.8326 -1.8326 5.3917 5.3917 5.4101 5.4101 5.5441 5.5441 5.5874 5.5874 5.9710 5.9710 5.9954 5.9954 6.0324 6.0324 6.0694 6.0694 6.0928 6.0928 6.1389 6.1389 6.5337 6.5337 6.5521 6.5521 7.2645 7.2645 7.3041 7.3041 7.4331 7.4331 7.5017 7.5017 7.6215 7.6215 7.6467 7.6467 8.7248 8.7248 8.7384 8.7384 9.7750 9.7750 10.1417 10.1417 10.4812 10.4812 10.5413 10.5413 10.5739 10.5739 10.6843 10.6843 10.7533 10.7533 10.7986 10.7986 12.0192 12.0192 12.1589 12.1589 12.3294 12.3294 12.4285 12.4285 12.7090 12.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9948 ev ! total energy = -842.90617273 Ry Harris-Foulkes estimate = -842.90617273 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -407.95923239 Ry hartree contribution = 255.09611086 Ry xc contribution = -195.79453499 Ry ewald contribution = -494.24851567 Ry smearing contrib. (-TS) = -0.00000054 Ry convergence has been achieved in 17 iterations Writing output data file Ba3CrN3.save init_run : 8.15s CPU 8.35s WALL ( 1 calls) electrons : 422.14s CPU 424.11s WALL ( 1 calls) Called by init_run: wfcinit : 7.10s CPU 7.21s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 366.47s CPU 368.13s WALL ( 17 calls) sum_band : 52.71s CPU 52.98s WALL ( 17 calls) v_of_rho : 0.23s CPU 0.24s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.20s CPU 0.21s WALL ( 18 calls) newd : 2.30s CPU 2.34s WALL ( 18 calls) mix_rho : 0.32s CPU 0.32s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.55s WALL ( 420 calls) cegterg : 359.10s CPU 360.66s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.76s WALL ( 204 calls) addusdens : 0.89s CPU 0.89s WALL ( 17 calls) Called by *egterg: h_psi : 241.53s CPU 242.88s WALL ( 901 calls) s_psi : 8.64s CPU 8.57s WALL ( 901 calls) g_psi : 0.20s CPU 0.19s WALL ( 685 calls) cdiaghg : 81.78s CPU 81.97s WALL ( 889 calls) cegterg:over : 13.49s CPU 13.47s WALL ( 685 calls) cegterg:upda : 7.93s CPU 7.93s WALL ( 685 calls) cegterg:last : 3.41s CPU 3.44s WALL ( 204 calls) cdiaghg:chol : 2.90s CPU 2.92s WALL ( 889 calls) cdiaghg:inve : 2.45s CPU 2.48s WALL ( 889 calls) cdiaghg:para : 7.20s CPU 7.24s WALL ( 1778 calls) Called by h_psi: h_psi:vloc : 219.45s CPU 220.74s WALL ( 901 calls) h_psi:vnl : 21.57s CPU 21.61s WALL ( 901 calls) add_vuspsi : 9.12s CPU 9.17s WALL ( 901 calls) General routines calbec : 17.24s CPU 17.22s WALL ( 1105 calls) fft : 0.81s CPU 0.82s WALL ( 542 calls) ffts : 0.20s CPU 0.20s WALL ( 140 calls) fftw : 259.01s CPU 260.48s WALL ( 345868 calls) interpolate : 0.38s CPU 0.40s WALL ( 140 calls) Parallel routines fft_scatter : 209.62s CPU 210.55s WALL ( 346550 calls) PWSCF : 7m31.13s CPU 7m35.60s WALL This run was terminated on: 22:37: 9 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=