Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:23:13 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 35 9 1786 1317 193 Max 43 36 10 1793 1340 202 Sum 3093 2537 717 128923 95577 14243 bravais-lattice index = 14 lattice parameter (alat) = 12.5996 a.u. unit-cell volume = 2000.1660 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.599559 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 128923 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 95577 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 334, 172) NL pseudopotentials 0.98 Mb ( 167, 384) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1791) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.51 Mb ( 334, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.02 Mb ( 384, 2, 172) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.99796, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 5.7 total cpu time spent up to now is 29.3 secs total energy = -1220.56430335 Ry Harris-Foulkes estimate = -1220.66576361 Ry estimated scf accuracy < 0.15523170 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.3 total cpu time spent up to now is 41.2 secs total energy = -1220.50557043 Ry Harris-Foulkes estimate = -1220.76838495 Ry estimated scf accuracy < 0.74884044 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 52.1 secs total energy = -1220.63836206 Ry Harris-Foulkes estimate = -1220.64053079 Ry estimated scf accuracy < 0.00819817 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-06, avg # of iterations = 3.1 total cpu time spent up to now is 62.0 secs total energy = -1220.63967709 Ry Harris-Foulkes estimate = -1220.63968263 Ry estimated scf accuracy < 0.00005038 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 4.3 total cpu time spent up to now is 74.9 secs total energy = -1220.63969697 Ry Harris-Foulkes estimate = -1220.63969645 Ry estimated scf accuracy < 0.00000210 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.3 secs total energy = -1220.63969739 Ry Harris-Foulkes estimate = -1220.63969737 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.8 secs total energy = -1220.63969743 Ry Harris-Foulkes estimate = -1220.63969744 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 103.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -8.6433 -8.6433 -7.9036 -7.9036 -7.9019 -7.9019 -7.9019 -7.9019 -7.7085 -7.7085 -7.7061 -7.7061 -7.7061 -7.7061 -7.4353 -7.4353 1.5126 1.5126 1.5544 1.5544 1.5544 1.5544 1.8235 1.8235 1.8943 1.8943 1.8943 1.8943 2.4899 2.4899 2.5669 2.5669 2.5669 2.5669 2.8023 2.8023 2.8023 2.8023 3.6827 3.6827 3.8905 3.8905 3.9574 3.9574 3.9574 3.9574 4.0357 4.0357 4.0596 4.0596 4.0596 4.0596 4.2518 4.2518 4.2518 4.2518 4.3245 4.3245 4.4000 4.4000 4.4261 4.4261 4.4261 4.4261 6.2128 6.2128 6.2166 6.2166 6.2166 6.2166 6.2799 6.2799 6.2799 6.2799 6.4191 6.4191 6.4191 6.4191 6.4395 6.4395 6.5073 6.5073 6.5073 6.5073 6.5085 6.5085 6.5354 6.5354 6.5553 6.5553 6.5553 6.5553 6.6715 6.6715 6.6730 6.6730 6.6730 6.6730 6.7387 6.7387 6.7387 6.7387 6.7919 6.7919 6.7919 6.7919 6.7959 6.7959 6.7959 6.7959 6.8580 6.8580 6.8858 6.8858 6.9998 6.9998 6.9998 6.9998 7.1216 7.1216 7.2490 7.2490 7.2833 7.2833 7.2833 7.2833 7.3453 7.3453 7.3453 7.3453 7.3552 7.3552 7.4027 7.4027 7.4027 7.4027 7.4136 7.4136 8.3672 8.3672 8.4460 8.4460 8.4460 8.4460 8.7420 8.7420 11.9525 11.9525 12.0680 12.0680 12.0680 12.0680 12.6523 12.6523 12.6538 12.6538 12.6538 12.6538 13.0784 13.0784 13.2285 13.2285 13.2791 13.2791 13.2791 13.2791 13.3001 13.3001 13.6982 13.6982 13.7950 13.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 11916 PWs) bands (ev): -8.5587 -8.5587 -8.0587 -8.0587 -7.8727 -7.8727 -7.8608 -7.8608 -7.7345 -7.7345 -7.6999 -7.6999 -7.6702 -7.6702 -7.4781 -7.4781 1.4004 1.4004 1.5282 1.5282 1.8199 1.8199 1.8424 1.8424 1.9635 1.9635 2.0706 2.0706 2.3826 2.3826 2.6367 2.6367 2.7351 2.7351 2.8231 2.8231 3.0528 3.0528 3.5164 3.5164 3.5809 3.5809 3.6948 3.6948 3.7814 3.7814 3.8395 3.8395 3.9994 3.9994 4.0727 4.0727 4.1695 4.1695 4.2235 4.2235 4.3477 4.3477 4.4336 4.4336 4.5135 4.5135 4.5556 4.5556 6.2025 6.2025 6.2168 6.2168 6.2522 6.2522 6.2769 6.2769 6.3041 6.3041 6.4124 6.4124 6.4406 6.4406 6.4565 6.4565 6.4736 6.4736 6.4890 6.4890 6.5266 6.5266 6.5461 6.5461 6.5464 6.5464 6.5915 6.5915 6.6301 6.6301 6.6394 6.6394 6.6591 6.6591 6.7017 6.7017 6.7127 6.7127 6.7466 6.7466 6.7777 6.7777 6.8039 6.8039 6.8496 6.8496 6.9486 6.9486 6.9849 6.9849 7.0113 7.0113 7.0609 7.0609 7.0921 7.0921 7.1223 7.1223 7.1923 7.1923 7.2582 7.2582 7.2746 7.2746 7.3059 7.3059 7.4321 7.4321 7.6207 7.6207 7.6283 7.6283 7.6443 7.6443 8.1267 8.1267 8.2296 8.2296 8.3018 8.3018 9.5835 9.5835 11.2102 11.2102 11.4839 11.4839 11.5803 11.5803 12.3800 12.3800 12.5420 12.5420 12.7548 12.7548 12.7699 12.7699 13.3255 13.3255 13.3487 13.3487 13.5532 13.5532 14.0287 14.0287 14.2866 14.2866 14.4342 14.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 11948 PWs) bands (ev): -8.3339 -8.3339 -8.3339 -8.3339 -7.8024 -7.8024 -7.8024 -7.8024 -7.7666 -7.7666 -7.7666 -7.7666 -7.5772 -7.5772 -7.5772 -7.5772 1.3632 1.3632 1.3632 1.3632 2.1026 2.1026 2.1026 2.1026 2.1600 2.1600 2.1600 2.1600 2.6708 2.6708 2.6708 2.6708 2.7039 2.7039 2.7039 2.7039 3.0780 3.0780 3.0780 3.0780 3.4784 3.4784 3.4784 3.4784 3.7353 3.7353 3.7353 3.7353 3.9009 3.9009 3.9009 3.9009 4.2199 4.2199 4.2199 4.2199 4.3863 4.3863 4.3863 4.3863 4.6019 4.6019 4.6019 4.6019 6.2138 6.2138 6.2138 6.2138 6.3239 6.3239 6.3239 6.3239 6.3642 6.3642 6.3642 6.3642 6.3929 6.3929 6.3929 6.3929 6.4379 6.4379 6.4379 6.4379 6.5369 6.5369 6.5369 6.5369 6.5830 6.5830 6.5830 6.5830 6.5948 6.5948 6.5948 6.5948 6.6679 6.6679 6.6679 6.6679 6.7582 6.7582 6.7582 6.7582 6.7955 6.7955 6.7955 6.7955 6.9214 6.9214 6.9214 6.9214 6.9661 6.9661 6.9661 6.9661 7.1157 7.1157 7.1157 7.1157 7.1428 7.1428 7.1428 7.1428 7.2415 7.2415 7.2415 7.2415 7.5976 7.5976 7.5976 7.5976 7.7908 7.7908 7.7908 7.7908 7.9144 7.9144 7.9144 7.9144 7.9919 7.9919 7.9919 7.9919 10.6507 10.6507 10.6507 10.6507 10.8636 10.8636 10.8636 10.8636 12.4178 12.4178 12.4178 12.4178 12.7992 12.7992 12.7992 12.7992 13.3996 13.3996 13.3996 13.3996 14.4586 14.4586 14.4586 14.4586 14.5082 14.5082 14.5082 14.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 11916 PWs) bands (ev): -8.4781 -8.4781 -8.0110 -8.0110 -8.0075 -8.0075 -7.8281 -7.8281 -7.7721 -7.7721 -7.6810 -7.6810 -7.6695 -7.6695 -7.5146 -7.5146 1.4473 1.4473 1.6753 1.6753 1.6941 1.6941 1.9680 1.9680 1.9986 1.9986 2.2057 2.2057 2.3742 2.3742 2.6036 2.6036 2.8353 2.8353 2.9585 2.9585 3.1213 3.1213 3.4001 3.4001 3.4609 3.4609 3.6125 3.6125 3.7497 3.7497 3.8868 3.8868 3.9278 3.9278 3.9410 3.9410 4.0246 4.0246 4.1102 4.1102 4.2919 4.2919 4.4753 4.4753 4.5319 4.5319 4.5898 4.5898 6.1714 6.1714 6.2090 6.2090 6.2493 6.2493 6.2805 6.2805 6.3215 6.3215 6.3764 6.3764 6.3978 6.3978 6.4365 6.4365 6.4625 6.4625 6.4891 6.4891 6.5229 6.5229 6.5445 6.5445 6.5540 6.5540 6.5860 6.5860 6.6105 6.6105 6.6361 6.6361 6.6471 6.6471 6.6824 6.6824 6.7117 6.7117 6.7606 6.7606 6.7872 6.7872 6.8346 6.8346 6.8776 6.8776 6.9223 6.9223 6.9352 6.9352 7.0209 7.0209 7.0552 7.0552 7.1227 7.1227 7.2006 7.2006 7.2358 7.2358 7.2851 7.2851 7.3982 7.3982 7.4440 7.4440 7.4619 7.4619 7.5275 7.5275 7.5643 7.5643 7.8298 7.8298 7.9547 7.9547 8.1438 8.1438 8.2748 8.2748 10.0395 10.0395 11.0916 11.0916 11.1560 11.1560 11.3710 11.3710 12.1423 12.1423 12.5666 12.5666 12.7187 12.7187 13.0401 13.0401 13.2465 13.2465 13.4035 13.4035 13.4913 13.4913 13.7180 13.7180 14.2134 14.2134 14.2913 14.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 11946 PWs) bands (ev): -8.2651 -8.2651 -8.2651 -8.2651 -7.8929 -7.8929 -7.8929 -7.8929 -7.7368 -7.7368 -7.7368 -7.7368 -7.6001 -7.6001 -7.6001 -7.6001 1.5578 1.5578 1.5578 1.5578 1.9817 1.9817 1.9817 1.9817 2.0430 2.0430 2.0430 2.0430 2.6691 2.6691 2.6691 2.6691 3.0157 3.0157 3.0157 3.0157 3.1433 3.1433 3.1433 3.1433 3.4652 3.4652 3.4652 3.4652 3.7589 3.7589 3.7589 3.7589 3.8517 3.8517 3.8517 3.8517 3.9375 3.9375 3.9375 3.9375 4.3644 4.3644 4.3644 4.3644 4.6041 4.6041 4.6041 4.6041 6.1754 6.1754 6.1754 6.1754 6.2813 6.2813 6.2813 6.2813 6.3429 6.3429 6.3429 6.3429 6.3803 6.3803 6.3803 6.3803 6.4518 6.4518 6.4518 6.4518 6.5239 6.5239 6.5239 6.5239 6.5535 6.5535 6.5535 6.5535 6.6017 6.6017 6.6017 6.6017 6.6941 6.6941 6.6941 6.6941 6.7383 6.7383 6.7383 6.7383 6.8030 6.8030 6.8030 6.8030 6.8824 6.8824 6.8824 6.8824 6.9732 6.9732 6.9732 6.9732 7.1199 7.1199 7.1199 7.1199 7.2047 7.2047 7.2047 7.2047 7.3727 7.3727 7.3727 7.3727 7.6007 7.6007 7.6007 7.6007 7.6661 7.6661 7.6661 7.6661 7.9440 7.9440 7.9440 7.9440 7.9846 7.9846 7.9846 7.9846 10.7938 10.7938 10.7938 10.7938 11.0357 11.0357 11.0357 11.0357 12.2272 12.2272 12.2272 12.2272 12.6266 12.6266 12.6266 12.6266 13.5438 13.5438 13.5438 13.5438 13.7136 13.7136 13.7136 13.7136 14.1710 14.1710 14.1710 14.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 11920 PWs) bands (ev): -8.0889 -8.0889 -8.0889 -8.0889 -8.0886 -8.0886 -8.0886 -8.0886 -7.6670 -7.6670 -7.6670 -7.6670 -7.6650 -7.6650 -7.6650 -7.6650 1.7743 1.7743 1.7743 1.7743 1.7748 1.7748 1.7748 1.7748 2.3612 2.3612 2.3612 2.3612 2.3907 2.3907 2.3907 2.3907 3.1671 3.1671 3.1671 3.1671 3.2283 3.2283 3.2283 3.2283 3.5601 3.5601 3.5601 3.5601 3.5987 3.5987 3.5987 3.5987 3.8142 3.8142 3.8142 3.8142 3.8256 3.8256 3.8256 3.8256 4.4431 4.4431 4.4431 4.4431 4.4459 4.4459 4.4459 4.4459 6.1374 6.1374 6.1374 6.1374 6.2259 6.2259 6.2259 6.2259 6.3413 6.3413 6.3413 6.3413 6.3598 6.3598 6.3598 6.3598 6.4734 6.4734 6.4734 6.4734 6.4892 6.4892 6.4892 6.4892 6.5493 6.5493 6.5493 6.5493 6.5861 6.5861 6.5861 6.5861 6.6826 6.6826 6.6826 6.6826 6.7301 6.7301 6.7301 6.7301 6.8650 6.8650 6.8650 6.8650 6.8870 6.8870 6.8870 6.8870 7.0097 7.0097 7.0097 7.0097 7.0295 7.0295 7.0295 7.0295 7.3681 7.3681 7.3681 7.3681 7.3820 7.3820 7.3820 7.3820 7.6203 7.6203 7.6203 7.6203 7.6363 7.6363 7.6363 7.6363 7.9358 7.9358 7.9358 7.9358 7.9505 7.9505 7.9505 7.9505 10.9845 10.9845 10.9845 10.9845 10.9929 10.9929 10.9929 10.9929 12.5106 12.5106 12.5106 12.5106 12.5202 12.5202 12.5202 12.5202 13.0658 13.0658 13.0658 13.0658 13.0742 13.0742 13.0742 13.0742 14.7985 14.7985 14.7985 14.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 11923 PWs) bands (ev): -8.4016 -8.4016 -7.9810 -7.9810 -7.9544 -7.9544 -7.9538 -7.9538 -7.7351 -7.7351 -7.7338 -7.7338 -7.6807 -7.6807 -7.5509 -7.5509 1.6145 1.6145 1.6257 1.6257 1.7203 1.7203 1.9959 1.9959 2.1326 2.1326 2.2135 2.2135 2.4297 2.4297 2.7179 2.7179 2.7768 2.7768 3.0909 3.0909 3.1622 3.1622 3.1964 3.1964 3.5317 3.5317 3.6197 3.6197 3.6203 3.6203 3.7719 3.7719 3.8357 3.8357 3.8439 3.8439 4.0978 4.0978 4.1449 4.1449 4.2067 4.2067 4.4252 4.4252 4.4662 4.4662 4.5790 4.5790 6.1770 6.1770 6.2129 6.2129 6.2524 6.2524 6.2845 6.2845 6.2961 6.2961 6.3603 6.3603 6.3981 6.3981 6.4090 6.4090 6.4456 6.4456 6.4941 6.4941 6.5113 6.5113 6.5395 6.5395 6.5723 6.5723 6.5801 6.5801 6.6054 6.6054 6.6463 6.6463 6.6501 6.6501 6.6791 6.6791 6.6977 6.6977 6.8118 6.8118 6.8225 6.8225 6.8426 6.8426 6.8611 6.8611 6.8931 6.8931 6.9575 6.9575 7.0487 7.0487 7.1443 7.1443 7.1797 7.1797 7.2166 7.2166 7.2475 7.2475 7.2673 7.2673 7.3731 7.3731 7.3988 7.3988 7.3997 7.3997 7.6056 7.6056 7.6788 7.6788 7.6997 7.6997 7.9654 7.9654 8.0973 8.0973 8.1082 8.1082 10.3670 10.3670 11.0027 11.0027 11.0686 11.0686 11.1260 11.1260 12.1094 12.1094 12.7485 12.7485 12.7964 12.7964 12.8100 12.8100 13.3489 13.3489 13.7010 13.7010 13.7059 13.7059 13.8656 13.8656 13.9403 13.9403 14.0334 14.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 11944 PWs) bands (ev): -8.2012 -8.2012 -8.2011 -8.2011 -7.8863 -7.8863 -7.8859 -7.8859 -7.7920 -7.7920 -7.7907 -7.7907 -7.6324 -7.6324 -7.6311 -7.6311 1.6179 1.6179 1.6245 1.6245 1.9640 1.9640 1.9685 1.9685 2.2619 2.2619 2.2714 2.2714 2.5997 2.5997 2.6638 2.6638 2.8870 2.8870 2.9371 2.9371 3.1095 3.1095 3.1422 3.1422 3.5083 3.5083 3.5151 3.5151 3.7123 3.7123 3.7263 3.7263 3.8313 3.8313 3.8471 3.8471 3.9882 3.9882 4.0053 4.0053 4.2826 4.2826 4.3131 4.3131 4.4868 4.4868 4.4937 4.4937 6.1775 6.1775 6.1834 6.1834 6.2486 6.2486 6.2902 6.2902 6.3057 6.3057 6.3432 6.3432 6.4042 6.4042 6.4087 6.4087 6.4685 6.4685 6.4825 6.4825 6.5001 6.5001 6.5128 6.5128 6.5613 6.5613 6.5647 6.5647 6.6149 6.6149 6.6254 6.6254 6.6603 6.6603 6.6846 6.6846 6.7308 6.7308 6.7845 6.7845 6.8043 6.8043 6.8087 6.8087 6.9323 6.9323 6.9441 6.9441 7.0195 7.0195 7.0393 7.0393 7.0929 7.0929 7.0988 7.0988 7.1942 7.1942 7.2070 7.2070 7.4023 7.4023 7.4318 7.4318 7.4569 7.4569 7.4910 7.4910 7.6661 7.6661 7.6760 7.6760 7.7775 7.7775 7.7831 7.7831 7.9777 7.9777 7.9916 7.9916 10.7867 10.7867 10.7954 10.7954 11.0087 11.0087 11.0328 11.0328 12.4360 12.4360 12.4381 12.4381 12.7384 12.7384 12.7498 12.7498 13.3272 13.3272 13.3373 13.3373 13.7646 13.7646 13.8045 13.8045 14.1137 14.1137 14.1155 14.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 11944 PWs) bands (ev): -8.0385 -8.0385 -8.0384 -8.0384 -8.0382 -8.0382 -8.0380 -8.0380 -7.7261 -7.7261 -7.7247 -7.7247 -7.7237 -7.7237 -7.7237 -7.7237 1.8288 1.8288 1.8448 1.8448 1.8455 1.8455 1.8487 1.8487 2.3909 2.3909 2.4575 2.4575 2.4635 2.4635 2.4669 2.4669 3.0610 3.0610 3.0649 3.0649 3.0871 3.0871 3.1639 3.1639 3.5882 3.5882 3.6036 3.6036 3.6417 3.6417 3.6494 3.6494 3.8252 3.8252 3.8486 3.8486 3.8615 3.8615 3.9005 3.9005 4.2928 4.2928 4.3141 4.3141 4.3344 4.3344 4.3393 4.3393 6.1850 6.1850 6.2133 6.2133 6.2317 6.2317 6.2937 6.2937 6.3482 6.3482 6.3788 6.3788 6.4032 6.4032 6.4166 6.4166 6.4620 6.4620 6.4627 6.4627 6.4895 6.4895 6.5078 6.5078 6.5564 6.5564 6.5602 6.5602 6.5705 6.5705 6.5707 6.5707 6.6530 6.6530 6.6867 6.6867 6.6869 6.6869 6.7186 6.7186 6.9025 6.9025 6.9125 6.9125 6.9138 6.9138 6.9424 6.9424 7.0545 7.0545 7.0776 7.0776 7.0973 7.0973 7.1010 7.1010 7.3087 7.3087 7.3203 7.3203 7.3461 7.3461 7.3599 7.3599 7.5242 7.5242 7.5599 7.5599 7.5634 7.5634 7.5688 7.5688 7.7729 7.7729 7.7783 7.7783 7.7786 7.7786 7.7844 7.7844 10.9748 10.9748 11.0199 11.0199 11.0227 11.0227 11.0255 11.0255 12.5204 12.5204 12.5549 12.5549 12.5653 12.5653 12.5714 12.5714 13.4460 13.4461 13.4476 13.4476 13.4758 13.4758 13.4823 13.4823 14.2692 14.2743 14.2754 14.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 11992 PWs) bands (ev): -7.9536 -7.9536 -7.9536 -7.9536 -7.9536 -7.9536 -7.9532 -7.9532 -7.8195 -7.8195 -7.8167 -7.8167 -7.8167 -7.8167 -7.8167 -7.8167 1.9090 1.9090 1.9444 1.9444 1.9444 1.9444 1.9444 1.9444 2.3712 2.3712 2.4783 2.4783 2.4783 2.4783 2.4783 2.4783 3.0174 3.0174 3.0174 3.0174 3.0174 3.0174 3.1484 3.1484 3.6911 3.6911 3.6911 3.6911 3.6911 3.6911 3.8311 3.8311 3.8613 3.8613 3.8727 3.8727 3.8727 3.8727 3.8727 3.8727 4.0556 4.0556 4.1658 4.1658 4.1658 4.1658 4.1658 4.1658 6.2522 6.2522 6.2522 6.2522 6.2522 6.2522 6.3835 6.3835 6.4033 6.4033 6.4033 6.4033 6.4033 6.4033 6.4092 6.4092 6.4479 6.4479 6.4817 6.4817 6.4954 6.4954 6.4954 6.4954 6.4954 6.4954 6.5915 6.5915 6.5915 6.5915 6.5915 6.5915 6.7092 6.7092 6.7092 6.7092 6.7092 6.7092 6.7746 6.7746 6.8914 6.8914 6.8914 6.8914 6.8914 6.8914 6.9488 6.9488 7.1577 7.1577 7.1577 7.1577 7.1577 7.1577 7.1946 7.1946 7.3201 7.3201 7.3201 7.3201 7.3201 7.3201 7.3473 7.3473 7.4507 7.4507 7.4507 7.4507 7.4507 7.4507 7.4640 7.4640 7.4937 7.4937 7.5966 7.5966 7.5966 7.5966 7.5966 7.5966 11.1151 11.1151 11.1981 11.1981 11.1981 11.1981 11.1981 11.1981 12.3661 12.3661 12.4695 12.4695 12.4695 12.4695 12.4695 12.4695 13.6561 13.6561 13.6561 13.6561 13.6561 13.6561 13.6881 13.6881 14.5518 14.5518 14.5579 14.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 11946 PWs) bands (ev): -8.2657 -8.2657 -8.2657 -8.2657 -7.8858 -7.8858 -7.8850 -7.8850 -7.7503 -7.7503 -7.7486 -7.7486 -7.5952 -7.5952 -7.5935 -7.5935 1.4518 1.4518 1.4530 1.4530 2.1111 2.1111 2.1341 2.1341 2.2597 2.2597 2.3259 2.3259 2.4629 2.4629 2.4966 2.4966 2.7498 2.7498 2.8139 2.8139 3.1082 3.1082 3.1281 3.1281 3.5075 3.5075 3.5124 3.5124 3.7758 3.7758 3.7905 3.7905 3.8565 3.8565 3.9223 3.9223 3.9874 3.9874 4.0908 4.0908 4.3736 4.3736 4.4420 4.4420 4.5163 4.5163 4.5251 4.5251 6.1535 6.1535 6.1946 6.1946 6.2521 6.2521 6.2995 6.2995 6.3014 6.3014 6.3371 6.3371 6.3954 6.3954 6.4039 6.4039 6.4515 6.4515 6.4767 6.4767 6.5185 6.5185 6.5404 6.5404 6.5445 6.5445 6.5646 6.5646 6.6107 6.6107 6.6289 6.6289 6.6577 6.6577 6.6695 6.6695 6.7505 6.7505 6.7719 6.7719 6.8035 6.8035 6.8183 6.8183 6.8671 6.8671 6.9000 6.9000 6.9968 6.9968 7.0092 7.0092 7.0526 7.0526 7.1103 7.1103 7.2227 7.2227 7.2374 7.2374 7.3437 7.3437 7.3554 7.3554 7.5069 7.5069 7.5429 7.5429 7.7167 7.7167 7.7173 7.7173 7.8475 7.8475 7.8613 7.8613 8.0799 8.0799 8.1113 8.1113 10.6624 10.6624 10.6838 10.6838 10.9564 10.9564 10.9645 10.9645 12.5052 12.5052 12.5344 12.5344 12.7372 12.7372 12.7423 12.7423 13.2402 13.2402 13.2682 13.2682 13.6434 13.6434 13.6467 13.6467 14.4561 14.4562 14.4698 14.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5987 ev ! total energy = -1220.63969743 Ry Harris-Foulkes estimate = -1220.63969743 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -412.60423970 Ry hartree contribution = 361.38485478 Ry xc contribution = -427.86922472 Ry ewald contribution = -741.55108777 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 8 iterations Writing output data file CuBr.save init_run : 3.42s CPU 3.55s WALL ( 1 calls) electrons : 96.81s CPU 97.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 3.19s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 86.30s CPU 87.09s WALL ( 9 calls) sum_band : 9.64s CPU 9.78s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.85s CPU 0.87s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 209 calls) cegterg : 84.59s CPU 85.30s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 99 calls) addusdens : 0.25s CPU 0.25s WALL ( 9 calls) Called by *egterg: h_psi : 45.32s CPU 46.00s WALL ( 433 calls) s_psi : 10.50s CPU 10.49s WALL ( 433 calls) g_psi : 0.07s CPU 0.07s WALL ( 323 calls) cdiaghg : 21.81s CPU 21.95s WALL ( 411 calls) cegterg:over : 3.81s CPU 3.86s WALL ( 323 calls) cegterg:upda : 2.44s CPU 2.43s WALL ( 323 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 99 calls) cdiaghg:chol : 1.01s CPU 1.06s WALL ( 411 calls) cdiaghg:inve : 0.88s CPU 0.84s WALL ( 411 calls) cdiaghg:para : 1.64s CPU 1.75s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 36.63s CPU 37.15s WALL ( 433 calls) h_psi:vnl : 8.61s CPU 8.74s WALL ( 433 calls) add_vuspsi : 4.40s CPU 4.45s WALL ( 433 calls) General routines calbec : 5.67s CPU 5.76s WALL ( 532 calls) fft : 0.13s CPU 0.13s WALL ( 273 calls) ffts : 0.04s CPU 0.05s WALL ( 72 calls) fftw : 41.77s CPU 42.47s WALL ( 226968 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 27.91s CPU 28.58s WALL ( 227313 calls) PWSCF : 1m46.64s CPU 1m49.58s WALL This run was terminated on: 4:25: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=