Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:22 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 71 70 19 2853 2830 397 Max 72 71 20 2856 2845 400 Sum 5125 5101 1369 205537 204301 28639 bravais-lattice index = 14 lattice parameter (alat) = 15.2123 a.u. unit-cell volume = 2115.5331 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 15.212294 celldm(2)= 1.000000 celldm(3)= 0.693913 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 0.693913 ) 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 1.441103 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( -0.3469565 ) 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 ) ( -0.3469565 ) 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 ) ( -0.3469565 ) 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 ) ( 0.3469565 ) 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 ) ( 0.3469565 ) 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 ) ( 0.3469565 ) 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 0.2882206), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5764411), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2882206), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5764411), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2882206), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5764411), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2882206), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5764411), 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: 205537 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 204301 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 724, 144) NL pseudopotentials 2.00 Mb ( 362, 362) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2855) G-vector shells 0.01 Mb ( 1340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 724, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.59 Mb ( 362, 2, 144) 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 119.89668, renormalised to 120.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 82.0 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 26.6 secs total energy = -904.44403014 Ry Harris-Foulkes estimate = -911.45306379 Ry estimated scf accuracy < 8.59854432 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-03, avg # of iterations = 3.4 total cpu time spent up to now is 41.4 secs total energy = -902.58725064 Ry Harris-Foulkes estimate = -924.28275201 Ry estimated scf accuracy < 73.20597823 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 54.8 secs total energy = -908.99129124 Ry Harris-Foulkes estimate = -910.63478958 Ry estimated scf accuracy < 7.03531805 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-03, avg # of iterations = 2.8 total cpu time spent up to now is 65.3 secs total energy = -909.95145059 Ry Harris-Foulkes estimate = -910.07314220 Ry estimated scf accuracy < 2.30627018 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.4 total cpu time spent up to now is 74.9 secs total energy = -909.74377244 Ry Harris-Foulkes estimate = -910.00170755 Ry estimated scf accuracy < 1.45586536 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -909.92738614 Ry Harris-Foulkes estimate = -909.94950405 Ry estimated scf accuracy < 0.50169418 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 1.7 total cpu time spent up to now is 93.7 secs total energy = -909.91692928 Ry Harris-Foulkes estimate = -909.93428287 Ry estimated scf accuracy < 0.24775624 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.4 total cpu time spent up to now is 103.3 secs total energy = -909.91641207 Ry Harris-Foulkes estimate = -909.92245439 Ry estimated scf accuracy < 0.05067488 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 5.2 total cpu time spent up to now is 115.0 secs total energy = -909.91959102 Ry Harris-Foulkes estimate = -909.91979581 Ry estimated scf accuracy < 0.00064845 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-07, avg # of iterations = 6.2 total cpu time spent up to now is 130.9 secs total energy = -909.91974284 Ry Harris-Foulkes estimate = -909.91985989 Ry estimated scf accuracy < 0.00183219 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-07, avg # of iterations = 1.3 total cpu time spent up to now is 140.0 secs total energy = -909.91972615 Ry Harris-Foulkes estimate = -909.91977971 Ry estimated scf accuracy < 0.00056753 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 1.6 total cpu time spent up to now is 149.3 secs total energy = -909.91973705 Ry Harris-Foulkes estimate = -909.91974436 Ry estimated scf accuracy < 0.00011017 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.5 secs total energy = -909.91973980 Ry Harris-Foulkes estimate = -909.91974202 Ry estimated scf accuracy < 0.00001521 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.1 total cpu time spent up to now is 170.0 secs total energy = -909.91974137 Ry Harris-Foulkes estimate = -909.91974186 Ry estimated scf accuracy < 0.00000247 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.4 total cpu time spent up to now is 180.0 secs total energy = -909.91974169 Ry Harris-Foulkes estimate = -909.91974174 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.2 total cpu time spent up to now is 190.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25579 PWs) bands (ev): -69.5829 -69.5829 -69.5827 -69.5827 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.9568 -17.9568 -17.8173 -17.8173 -17.8173 -17.8173 -17.7474 -17.7474 -17.7474 -17.7474 -17.7300 -17.7300 -5.0063 -5.0063 -4.9614 -4.9614 -4.8801 -4.8801 -4.7900 -4.7900 -4.7636 -4.7636 -4.3393 -4.3393 -4.2096 -4.2096 -4.1076 -4.1076 -4.0782 -4.0782 -3.8355 -3.8355 -3.5484 -3.5484 -3.3534 -3.3534 -2.9972 -2.9972 -2.7842 -2.7842 -2.7381 -2.7381 -2.5738 -2.5738 -2.5587 -2.5587 -2.4356 -2.4356 -2.2548 -2.2548 -2.1174 -2.1174 -2.0862 -2.0862 -1.9862 -1.9862 -1.9819 -1.9819 -1.7997 -1.7997 5.7868 5.7868 5.8273 5.8273 5.8404 5.8404 5.8635 5.8635 5.9611 5.9611 6.0418 6.0418 6.5133 6.5133 6.5258 6.5258 6.7495 6.7495 6.7502 6.7502 6.7653 6.7653 6.7795 6.7795 6.9559 6.9559 6.9833 6.9833 7.2910 7.2910 7.3199 7.3199 7.9353 7.9353 8.1066 8.1066 8.6703 8.6703 8.7040 8.7040 9.9337 9.9337 10.6024 10.6024 10.6265 10.6265 10.8283 10.8283 10.8358 10.8358 10.9201 10.9201 10.9279 10.9279 10.9777 10.9777 11.3502 11.3502 11.5884 11.5884 11.6298 11.6298 11.9449 11.9449 11.9700 11.9700 12.3652 12.3652 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 0.0000 0.0000 k = 0.0000 0.0000 0.2882 ( 25596 PWs) bands (ev): -69.5840 -69.5840 -69.5821 -69.5821 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.9349 -17.9349 -17.8098 -17.8098 -17.8098 -17.8098 -17.7532 -17.7532 -17.7532 -17.7532 -17.7514 -17.7514 -5.1251 -5.1251 -5.1053 -5.1053 -4.9920 -4.9920 -4.8853 -4.8853 -4.8523 -4.8523 -4.5553 -4.5553 -4.2318 -4.2318 -4.1668 -4.1668 -3.9421 -3.9421 -3.7623 -3.7623 -3.5298 -3.5298 -3.3165 -3.3165 -2.8344 -2.8344 -2.6718 -2.6718 -2.5878 -2.5878 -2.5258 -2.5258 -2.3417 -2.3417 -2.3317 -2.3317 -2.2702 -2.2702 -2.0420 -2.0420 -2.0282 -2.0282 -1.9421 -1.9421 -1.8425 -1.8425 -1.8112 -1.8112 5.7941 5.7941 5.8266 5.8266 5.8307 5.8307 5.8559 5.8559 5.9814 5.9814 6.0035 6.0035 6.2823 6.2823 6.2901 6.2901 6.5385 6.5385 6.5642 6.5642 6.8145 6.8145 6.8350 6.8350 6.9914 6.9914 7.0236 7.0236 7.1117 7.1117 7.1883 7.1883 7.9405 7.9405 8.0802 8.0802 8.6376 8.6376 8.7156 8.7156 9.8837 9.8837 10.4059 10.4059 10.4209 10.4209 10.5231 10.5231 10.5448 10.5448 10.9346 10.9346 10.9408 10.9408 10.9815 10.9815 11.4505 11.4505 11.4921 11.4921 11.5769 11.5769 11.7341 11.7341 12.3027 12.3027 12.3229 12.3229 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 0.0000 0.0000 k = 0.0000 0.0000 0.5764 ( 25590 PWs) bands (ev): -69.5834 -69.5834 -69.5827 -69.5827 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8347 -37.8347 -37.8346 -37.8346 -17.8779 -17.8779 -17.8078 -17.8078 -17.7910 -17.7910 -17.7910 -17.7910 -17.7694 -17.7694 -17.7694 -17.7694 -5.2496 -5.2496 -5.1968 -5.1968 -5.1924 -5.1924 -5.0987 -5.0987 -4.9830 -4.9830 -4.8859 -4.8859 -4.1217 -4.1217 -4.1193 -4.1193 -3.8749 -3.8749 -3.7988 -3.7988 -3.4340 -3.4340 -3.3412 -3.3412 -2.7012 -2.7012 -2.6474 -2.6474 -2.3991 -2.3991 -2.2854 -2.2854 -2.2510 -2.2510 -2.2171 -2.2171 -2.0310 -2.0310 -1.8957 -1.8957 -1.8785 -1.8785 -1.7785 -1.7785 -1.7722 -1.7722 -1.7034 -1.7034 5.8046 5.8046 5.8260 5.8260 5.8278 5.8278 5.8406 5.8406 6.0513 6.0513 6.0536 6.0536 6.0642 6.0642 6.0752 6.0752 6.2219 6.2219 6.2346 6.2346 6.7317 6.7317 6.8130 6.8130 6.8237 6.8237 6.8510 6.8510 6.9249 6.9249 6.9530 6.9530 7.9639 7.9639 8.0057 8.0057 8.5915 8.5915 8.6771 8.6771 10.0537 10.0537 10.1630 10.1630 10.1654 10.1654 10.1776 10.1776 10.1900 10.1900 10.7317 10.7317 10.9481 10.9481 10.9929 10.9929 11.1573 11.1573 11.2002 11.2002 11.3731 11.3731 11.8343 11.8343 13.0997 13.0997 13.1152 13.1152 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 0.9947 0.9947 0.9937 0.9937 0.9846 0.9846 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25536 PWs) bands (ev): -69.5829 -69.5829 -69.5810 -69.5810 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.9389 -17.9389 -17.8407 -17.8407 -17.8253 -17.8253 -17.7599 -17.7599 -17.7388 -17.7388 -17.7127 -17.7127 -5.0863 -5.0863 -4.9415 -4.9415 -4.9131 -4.9131 -4.7937 -4.7937 -4.7571 -4.7571 -4.4229 -4.4229 -4.1490 -4.1490 -4.0103 -4.0103 -3.9672 -3.9672 -3.7742 -3.7742 -3.5353 -3.5353 -3.4135 -3.4135 -3.0256 -3.0256 -2.8284 -2.8284 -2.7751 -2.7751 -2.5780 -2.5780 -2.5222 -2.5222 -2.3801 -2.3801 -2.2880 -2.2880 -2.2412 -2.2412 -2.1157 -2.1157 -2.0005 -2.0005 -1.8656 -1.8656 -1.7846 -1.7846 5.4946 5.4946 5.5157 5.5157 5.6856 5.6856 5.7156 5.7156 6.0024 6.0024 6.0490 6.0490 6.5319 6.5319 6.5520 6.5520 6.7136 6.7136 6.7430 6.7430 6.9517 6.9517 7.1059 7.1059 7.2104 7.2104 7.3098 7.3098 7.3206 7.3206 7.3761 7.3761 7.8506 7.8506 8.0372 8.0372 8.6320 8.6320 8.6686 8.6686 9.8143 9.8143 10.4783 10.4783 10.6177 10.6177 10.8216 10.8216 10.8542 10.8542 11.0737 11.0737 11.2312 11.2312 11.2926 11.2926 11.4889 11.4889 11.5272 11.5272 11.7795 11.7795 11.8346 11.8346 12.3007 12.3007 12.5976 12.5977 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 0.0000 0.0000 k = 0.0000 0.2887 0.2882 ( 25568 PWs) bands (ev): -69.5832 -69.5832 -69.5819 -69.5819 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.9188 -17.9188 -17.8308 -17.8308 -17.8165 -17.8165 -17.7700 -17.7700 -17.7466 -17.7466 -17.7299 -17.7299 -5.2291 -5.2291 -5.0785 -5.0785 -5.0286 -5.0286 -4.8963 -4.8963 -4.8247 -4.8247 -4.5547 -4.5547 -4.1549 -4.1549 -4.0608 -4.0608 -3.8951 -3.8951 -3.7436 -3.7436 -3.5418 -3.5418 -3.3805 -3.3805 -2.8435 -2.8435 -2.7011 -2.7011 -2.6364 -2.6364 -2.4762 -2.4762 -2.4202 -2.4202 -2.2937 -2.2937 -2.2299 -2.2299 -2.1256 -2.1256 -2.0257 -2.0257 -1.9510 -1.9510 -1.8141 -1.8141 -1.7733 -1.7733 5.4991 5.4991 5.5145 5.5145 5.6839 5.6839 5.7027 5.7027 6.0000 6.0000 6.0296 6.0296 6.3302 6.3302 6.3705 6.3705 6.5439 6.5439 6.5853 6.5853 6.9773 6.9773 7.0476 7.0476 7.1232 7.1232 7.1745 7.1745 7.2610 7.2610 7.3796 7.3796 7.8522 7.8522 8.0063 8.0063 8.6264 8.6264 8.6545 8.6545 9.7965 9.7965 10.3740 10.3740 10.4024 10.4024 10.5542 10.5542 10.5710 10.5710 10.9117 10.9117 11.1164 11.1164 11.2632 11.2632 11.4385 11.4385 11.6306 11.6306 11.7167 11.7167 12.1114 12.1114 12.1878 12.1878 12.4432 12.4432 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 0.0000 0.0000 k = 0.0000 0.2887 0.5764 ( 25556 PWs) bands (ev): -69.5827 -69.5827 -69.5819 -69.5819 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8673 -17.8673 -17.8139 -17.8139 -17.7967 -17.7967 -17.7940 -17.7940 -17.7674 -17.7674 -17.7674 -17.7674 -5.3626 -5.3626 -5.2969 -5.2969 -5.1428 -5.1428 -5.0832 -5.0832 -4.9287 -4.9287 -4.8238 -4.8238 -4.0644 -4.0644 -4.0384 -4.0384 -3.8299 -3.8299 -3.7642 -3.7642 -3.4945 -3.4945 -3.4196 -3.4196 -2.7075 -2.7075 -2.6482 -2.6482 -2.4330 -2.4330 -2.3257 -2.3257 -2.2441 -2.2441 -2.1892 -2.1892 -2.0003 -2.0003 -1.9128 -1.9128 -1.8729 -1.8729 -1.8287 -1.8287 -1.7510 -1.7510 -1.6845 -1.6845 5.5210 5.5210 5.5351 5.5351 5.6918 5.6918 5.7239 5.7239 6.0453 6.0453 6.0712 6.0712 6.1023 6.1023 6.1255 6.1255 6.2251 6.2251 6.2588 6.2588 6.6702 6.6702 6.7204 6.7204 7.0161 7.0161 7.1032 7.1032 7.2540 7.2540 7.3176 7.3176 7.8469 7.8469 7.9002 7.9002 8.6110 8.6110 8.6525 8.6525 9.8645 9.8645 10.1075 10.1075 10.1756 10.1756 10.2269 10.2269 10.2761 10.2761 10.5029 10.5029 11.0555 11.0555 11.1124 11.1124 11.5167 11.5167 11.6389 11.6389 11.7755 11.7755 11.9458 11.9458 12.7719 12.7719 12.9275 12.9275 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 0.9999 0.9999 0.9867 0.9867 0.6306 0.6306 0.0439 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25516 PWs) bands (ev): -69.5816 -69.5816 -69.5815 -69.5815 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8984 -17.8984 -17.8869 -17.8869 -17.8319 -17.8319 -17.7641 -17.7641 -17.7315 -17.7315 -17.7036 -17.7036 -5.1345 -5.1345 -5.0024 -5.0024 -4.8504 -4.8504 -4.8430 -4.8430 -4.7193 -4.7193 -4.4968 -4.4968 -4.0661 -4.0661 -4.0026 -4.0026 -3.8612 -3.8612 -3.6567 -3.6567 -3.5199 -3.5199 -3.5067 -3.5067 -2.9985 -2.9985 -2.9013 -2.9013 -2.7744 -2.7744 -2.6242 -2.6242 -2.4996 -2.4996 -2.4009 -2.4009 -2.2827 -2.2827 -2.2105 -2.2105 -2.2085 -2.2085 -1.9917 -1.9917 -1.8084 -1.8084 -1.7942 -1.7942 5.3338 5.3338 5.3457 5.3457 5.5576 5.5576 5.5696 5.5696 6.0045 6.0045 6.0410 6.0410 6.5543 6.5543 6.6214 6.6214 6.6398 6.6398 6.7215 6.7215 7.1141 7.1141 7.2446 7.2446 7.3188 7.3188 7.3353 7.3353 7.5267 7.5267 7.6494 7.6494 7.8749 7.8749 7.8833 7.8833 8.6325 8.6325 8.6583 8.6583 9.7078 9.7078 10.3666 10.3666 10.6096 10.6096 10.8450 10.8450 10.8460 10.8460 11.2520 11.2520 11.3897 11.3897 11.4888 11.4888 11.5730 11.5730 11.6158 11.6158 11.7629 11.7629 12.1695 12.1695 12.2652 12.2652 12.4232 12.4232 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2882 ( 25516 PWs) bands (ev): -69.5817 -69.5817 -69.5814 -69.5814 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8804 -17.8804 -17.8746 -17.8746 -17.8220 -17.8220 -17.7735 -17.7735 -17.7410 -17.7410 -17.7213 -17.7213 -5.2811 -5.2811 -5.1533 -5.1533 -4.9767 -4.9767 -4.9097 -4.9097 -4.7934 -4.7934 -4.5964 -4.5964 -4.0582 -4.0582 -3.9653 -3.9653 -3.8603 -3.8603 -3.6928 -3.6928 -3.5750 -3.5750 -3.4534 -3.4534 -2.8128 -2.8128 -2.7462 -2.7462 -2.6196 -2.6196 -2.5448 -2.5448 -2.4245 -2.4245 -2.3033 -2.3033 -2.1875 -2.1875 -2.1407 -2.1407 -2.0701 -2.0701 -1.9442 -1.9442 -1.8139 -1.8139 -1.7442 -1.7442 5.3396 5.3396 5.3549 5.3549 5.5449 5.5449 5.5665 5.5665 5.9986 5.9986 6.0289 6.0289 6.3713 6.3713 6.4626 6.4626 6.4901 6.4901 6.5768 6.5768 7.0504 7.0504 7.0819 7.0819 7.1486 7.1486 7.2918 7.2918 7.5520 7.5520 7.6485 7.6485 7.8547 7.8547 7.8703 7.8703 8.6175 8.6175 8.6389 8.6389 9.7455 9.7455 10.3305 10.3305 10.3897 10.3897 10.5361 10.5361 10.5930 10.5930 10.8441 10.8441 11.2302 11.2302 11.3067 11.3067 11.8203 11.8203 11.8321 11.8321 11.9353 11.9353 11.9595 11.9595 12.2470 12.2470 12.4987 12.4988 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5764 ( 25582 PWs) bands (ev): -69.5828 -69.5828 -69.5827 -69.5827 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8442 -17.8442 -17.8371 -17.8371 -17.7966 -17.7966 -17.7961 -17.7961 -17.7670 -17.7670 -17.7658 -17.7658 -5.4297 -5.4297 -5.3761 -5.3761 -5.0867 -5.0867 -5.0494 -5.0494 -4.9185 -4.9185 -4.8303 -4.8303 -3.9766 -3.9766 -3.9192 -3.9192 -3.8003 -3.8003 -3.7096 -3.7096 -3.5772 -3.5772 -3.5285 -3.5285 -2.6847 -2.6847 -2.6505 -2.6505 -2.4589 -2.4589 -2.3580 -2.3580 -2.2531 -2.2531 -2.1777 -2.1777 -1.9731 -1.9731 -1.9097 -1.9097 -1.9040 -1.9040 -1.8501 -1.8501 -1.7473 -1.7473 -1.6712 -1.6712 5.3728 5.3728 5.3787 5.3787 5.5585 5.5585 5.5951 5.5951 6.0427 6.0427 6.0715 6.0715 6.1431 6.1431 6.1870 6.1870 6.2122 6.2122 6.2683 6.2683 6.6128 6.6128 6.6364 6.6364 7.1742 7.1742 7.2461 7.2461 7.5711 7.5711 7.6090 7.6090 7.7638 7.7638 7.7797 7.7797 8.6170 8.6170 8.6242 8.6242 9.8537 9.8537 10.0735 10.0735 10.1881 10.1881 10.2569 10.2569 10.2874 10.2874 10.4556 10.4556 10.9652 10.9652 10.9986 10.9986 11.8101 11.8101 11.8561 11.8561 12.2952 12.2952 12.3062 12.3062 12.6591 12.6591 12.9059 12.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 0.1582 0.1582 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25542 PWs) bands (ev): -69.5833 -69.5833 -69.5809 -69.5809 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8345 -37.8345 -17.9077 -17.9077 -17.8619 -17.8619 -17.8521 -17.8521 -17.7534 -17.7534 -17.7382 -17.7382 -17.7030 -17.7030 -5.1136 -5.1136 -5.0367 -5.0367 -4.8613 -4.8613 -4.7962 -4.7962 -4.7439 -4.7439 -4.4984 -4.4984 -4.0677 -4.0677 -3.9784 -3.9784 -3.8717 -3.8717 -3.6788 -3.6788 -3.5358 -3.5358 -3.4921 -3.4921 -2.9823 -2.9823 -2.8625 -2.8625 -2.7929 -2.7929 -2.6310 -2.6310 -2.4994 -2.4994 -2.4164 -2.4164 -2.3238 -2.3238 -2.2318 -2.2318 -2.1305 -2.1305 -1.9677 -1.9677 -1.8672 -1.8672 -1.7762 -1.7762 5.3612 5.3612 5.4120 5.4120 5.5337 5.5337 5.5800 5.5800 5.9318 5.9318 5.9598 5.9598 6.5531 6.5531 6.6021 6.6021 6.6671 6.6671 6.7135 6.7135 7.2344 7.2344 7.3080 7.3080 7.3216 7.3216 7.3327 7.3327 7.4739 7.4739 7.6176 7.6176 7.8285 7.8285 7.9244 7.9244 8.6285 8.6285 8.6429 8.6429 9.7022 9.7022 10.3398 10.3398 10.6701 10.6701 10.7583 10.7583 10.9024 10.9024 11.2394 11.2394 11.3575 11.3575 11.4587 11.4587 11.5219 11.5219 11.6759 11.6759 11.8275 11.8275 11.9796 11.9796 12.2144 12.2144 12.4684 12.4685 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2882 ( 25573 PWs) bands (ev): -69.5830 -69.5830 -69.5823 -69.5823 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8904 -17.8904 -17.8493 -17.8493 -17.8425 -17.8425 -17.7628 -17.7628 -17.7475 -17.7475 -17.7204 -17.7204 -5.2623 -5.2623 -5.1864 -5.1864 -4.9705 -4.9705 -4.8645 -4.8645 -4.8286 -4.8286 -4.6023 -4.6023 -4.0478 -4.0478 -3.9709 -3.9709 -3.8584 -3.8584 -3.7003 -3.7003 -3.5803 -3.5803 -3.4507 -3.4507 -2.8036 -2.8036 -2.7150 -2.7150 -2.6218 -2.6218 -2.5594 -2.5594 -2.4220 -2.4220 -2.3442 -2.3442 -2.1806 -2.1806 -2.1343 -2.1343 -2.0356 -2.0356 -1.9517 -1.9517 -1.8333 -1.8333 -1.7446 -1.7446 5.3731 5.3731 5.4020 5.4020 5.5415 5.5415 5.5756 5.5756 5.9240 5.9240 5.9437 5.9437 6.3804 6.3804 6.4350 6.4350 6.5045 6.5045 6.5748 6.5748 7.0542 7.0542 7.0868 7.0868 7.2777 7.2777 7.3469 7.3469 7.4876 7.4876 7.6152 7.6152 7.8210 7.8210 7.8983 7.8983 8.6186 8.6186 8.6248 8.6248 9.7362 9.7362 10.2935 10.2935 10.4365 10.4365 10.5171 10.5171 10.6076 10.6076 10.8292 10.8292 11.1808 11.1808 11.2607 11.2607 11.6215 11.6215 11.8150 11.8150 12.0622 12.0622 12.1803 12.1803 12.2732 12.2732 12.4471 12.4471 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5764 ( 25596 PWs) bands (ev): -69.5833 -69.5833 -69.5828 -69.5828 -39.4532 -39.4532 -39.4532 -39.4532 -38.4211 -38.4211 -38.4211 -38.4211 -37.8346 -37.8346 -37.8346 -37.8346 -17.8491 -17.8491 -17.8246 -17.8246 -17.8146 -17.8146 -17.7831 -17.7831 -17.7707 -17.7707 -17.7647 -17.7647 -5.4215 -5.4215 -5.3885 -5.3885 -5.0756 -5.0756 -5.0268 -5.0268 -4.9449 -4.9449 -4.8386 -4.8386 -3.9700 -3.9700 -3.9141 -3.9141 -3.8036 -3.8036 -3.7185 -3.7185 -3.5819 -3.5819 -3.5215 -3.5215 -2.6857 -2.6857 -2.6259 -2.6259 -2.4698 -2.4698 -2.3358 -2.3358 -2.2863 -2.2863 -2.1704 -2.1704 -1.9808 -1.9808 -1.9150 -1.9150 -1.8891 -1.8891 -1.8525 -1.8525 -1.7576 -1.7576 -1.6679 -1.6679 5.4036 5.4036 5.4161 5.4161 5.5749 5.5749 5.6024 5.6024 5.9759 5.9759 5.9869 5.9869 6.1359 6.1359 6.1783 6.1783 6.2092 6.2092 6.2638 6.2638 6.6194 6.6194 6.6435 6.6435 7.2956 7.2956 7.3386 7.3386 7.4909 7.4909 7.5595 7.5595 7.7567 7.7567 7.7849 7.7849 8.6151 8.6151 8.6237 8.6237 9.8539 9.8539 10.0909 10.0909 10.2222 10.2222 10.2323 10.2323 10.2845 10.2845 10.4624 10.4624 10.8484 10.8484 10.8773 10.8773 11.9300 11.9300 12.0187 12.0187 12.1675 12.1675 12.2057 12.2057 12.7870 12.7870 12.9507 12.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7058 0.7058 0.5342 0.5342 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.2341 ev ! total energy = -909.91974172 Ry Harris-Foulkes estimate = -909.91974173 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -475.01524240 Ry hartree contribution = 290.31175788 Ry xc contribution = -201.50410503 Ry ewald contribution = -523.71131676 Ry smearing contrib. (-TS) = -0.00083541 Ry convergence has been achieved in 16 iterations Writing output data file Ba3MnN3.save init_run : 3.81s CPU 3.95s WALL ( 1 calls) electrons : 177.66s CPU 179.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.38s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 151.59s CPU 152.92s WALL ( 16 calls) sum_band : 23.67s CPU 23.89s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.12s WALL ( 17 calls) newd : 2.12s CPU 2.14s WALL ( 17 calls) mix_rho : 0.16s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.51s WALL ( 396 calls) cegterg : 144.78s CPU 145.93s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.64s WALL ( 192 calls) addusdens : 0.77s CPU 0.80s WALL ( 16 calls) Called by *egterg: h_psi : 95.90s CPU 96.89s WALL ( 798 calls) s_psi : 7.71s CPU 7.77s WALL ( 798 calls) g_psi : 0.16s CPU 0.17s WALL ( 594 calls) cdiaghg : 23.57s CPU 23.63s WALL ( 786 calls) cegterg:over : 6.98s CPU 7.00s WALL ( 594 calls) cegterg:upda : 5.46s CPU 5.50s WALL ( 594 calls) cegterg:last : 2.34s CPU 2.35s WALL ( 192 calls) cdiaghg:chol : 1.17s CPU 1.14s WALL ( 786 calls) cdiaghg:inve : 0.81s CPU 0.88s WALL ( 786 calls) cdiaghg:para : 1.65s CPU 1.69s WALL ( 1572 calls) Called by h_psi: h_psi:vloc : 78.90s CPU 79.93s WALL ( 798 calls) h_psi:vnl : 16.55s CPU 16.56s WALL ( 798 calls) add_vuspsi : 8.41s CPU 8.34s WALL ( 798 calls) General routines calbec : 11.48s CPU 11.55s WALL ( 990 calls) fft : 0.33s CPU 0.31s WALL ( 511 calls) ffts : 0.10s CPU 0.08s WALL ( 132 calls) fftw : 92.10s CPU 93.15s WALL ( 318788 calls) interpolate : 0.17s CPU 0.16s WALL ( 132 calls) Parallel routines fft_scatter : 46.14s CPU 47.15s WALL ( 319431 calls) PWSCF : 3m 9.71s CPU 3m19.22s WALL This run was terminated on: 22:43:41 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=