Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:56: 6 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 23 6 1996 837 124 Max 43 24 7 2002 864 131 Sum 3025 1711 475 143903 61355 9203 bravais-lattice index = 14 lattice parameter (alat) = 11.6029 a.u. unit-cell volume = 1454.8063 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 11.602918 celldm(2)= 1.000000 celldm(3)= 1.075407 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 1.075407 ) 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 0.929880 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 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 ) ( -0.5377036 ) 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 ) ( -0.5377036 ) 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 ) ( -0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2324701), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4649402), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2324701), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4649402), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2324701), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4649402), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2324701), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4649402), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2324701), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4649402), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 143903 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61355 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 216, 58) NL pseudopotentials 0.38 Mb ( 108, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2000) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 216, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.41 Mb ( 232, 2, 58) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99940, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.4 total cpu time spent up to now is 9.3 secs total energy = -220.36260544 Ry Harris-Foulkes estimate = -220.52215754 Ry estimated scf accuracy < 0.26858238 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.5 secs total energy = -220.36499342 Ry Harris-Foulkes estimate = -220.57268870 Ry estimated scf accuracy < 0.49769376 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.9 secs total energy = -220.46629218 Ry Harris-Foulkes estimate = -220.46851597 Ry estimated scf accuracy < 0.00919808 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.5 total cpu time spent up to now is 20.5 secs total energy = -220.46757448 Ry Harris-Foulkes estimate = -220.46769219 Ry estimated scf accuracy < 0.00037607 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-07, avg # of iterations = 8.3 total cpu time spent up to now is 26.0 secs total energy = -220.46768716 Ry Harris-Foulkes estimate = -220.46768803 Ry estimated scf accuracy < 0.00000981 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.1 total cpu time spent up to now is 29.5 secs total energy = -220.46768917 Ry Harris-Foulkes estimate = -220.46768948 Ry estimated scf accuracy < 0.00000065 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.3 secs total energy = -220.46768936 Ry Harris-Foulkes estimate = -220.46768941 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3536 -14.3536 -14.0746 -14.0746 -13.5089 -13.5089 -13.5089 -13.5089 -13.4937 -13.4937 -13.4937 -13.4937 -5.8617 -5.8617 -5.6287 -5.6287 -3.5747 -3.5747 -3.5425 -3.5425 -3.5345 -3.5345 -3.5025 -3.5025 -2.9978 -2.9978 -1.6848 -1.6848 -1.4622 -1.4622 -1.1318 -1.1318 -1.1201 -1.1201 -1.1173 -1.1173 -1.0585 -1.0585 -1.0544 -1.0544 -0.7183 -0.7183 -0.6510 -0.6510 -0.6073 -0.6073 -0.5448 -0.5448 2.8041 2.8041 3.2489 3.2489 3.6101 3.6101 3.6992 3.6992 6.4356 6.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 ( 7671 PWs) bands (ev): -14.3147 -14.3147 -14.1175 -14.1175 -13.5064 -13.5064 -13.5064 -13.5064 -13.4957 -13.4957 -13.4957 -13.4957 -5.8272 -5.8272 -5.6622 -5.6622 -3.5902 -3.5902 -3.5675 -3.5675 -3.5503 -3.5503 -3.5277 -3.5277 -2.7730 -2.7730 -1.6982 -1.6982 -1.5066 -1.5066 -1.4391 -1.4391 -1.1014 -1.1014 -1.0990 -1.0990 -1.0677 -1.0677 -1.0621 -1.0621 -0.6516 -0.6516 -0.5942 -0.5942 -0.5846 -0.5846 -0.5261 -0.5261 2.9580 2.9580 3.3727 3.3727 3.5382 3.5382 3.6686 3.6686 6.4370 6.4370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4649 ( 7670 PWs) bands (ev): -14.2182 -14.2182 -14.2182 -14.2182 -13.5009 -13.5009 -13.5009 -13.5009 -13.5009 -13.5009 -13.5009 -13.5009 -5.7442 -5.7442 -5.7442 -5.7442 -3.5987 -3.5987 -3.5987 -3.5987 -3.5590 -3.5590 -3.5590 -3.5590 -2.1885 -2.1885 -2.1885 -2.1885 -1.5861 -1.5861 -1.5861 -1.5861 -1.0830 -1.0830 -1.0830 -1.0830 -1.0723 -1.0723 -1.0723 -1.0723 -0.5737 -0.5737 -0.5737 -0.5737 -0.5220 -0.5220 -0.5220 -0.5220 3.2892 3.2892 3.2892 3.2892 3.5616 3.5616 3.5616 3.5616 6.4520 6.4540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7688 PWs) bands (ev): -14.2895 -14.2895 -14.0321 -14.0321 -13.5843 -13.5843 -13.5538 -13.5538 -13.5131 -13.5131 -13.4920 -13.4920 -5.8305 -5.8305 -5.6370 -5.6370 -3.5848 -3.5848 -3.5178 -3.5178 -3.4023 -3.4023 -3.3559 -3.3559 -2.8830 -2.8830 -1.5505 -1.5505 -1.4968 -1.4968 -1.3581 -1.3581 -1.2936 -1.2936 -1.0958 -1.0958 -0.9963 -0.9963 -0.9542 -0.9542 -0.8857 -0.8857 -0.8667 -0.8667 -0.6813 -0.6813 -0.5978 -0.5978 2.9189 2.9189 3.4309 3.4309 3.5909 3.5909 3.7196 3.7196 6.2726 6.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2325 ( 7678 PWs) bands (ev): -14.2531 -14.2531 -14.0709 -14.0709 -13.5745 -13.5745 -13.5453 -13.5453 -13.5233 -13.5233 -13.5011 -13.5011 -5.8034 -5.8034 -5.6667 -5.6667 -3.5968 -3.5968 -3.5486 -3.5486 -3.4111 -3.4111 -3.3779 -3.3779 -2.6704 -2.6704 -1.6462 -1.6462 -1.4719 -1.4719 -1.4073 -1.4073 -1.2443 -1.2443 -1.2137 -1.2137 -1.0810 -1.0810 -0.9862 -0.9862 -0.8824 -0.8824 -0.7820 -0.7820 -0.6371 -0.6371 -0.5782 -0.5782 3.0327 3.0327 3.5018 3.5018 3.5152 3.5152 3.6969 3.6969 6.3161 6.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4649 ( 7674 PWs) bands (ev): -14.1632 -14.1632 -14.1632 -14.1632 -13.5500 -13.5500 -13.5500 -13.5500 -13.5226 -13.5226 -13.5225 -13.5225 -5.7364 -5.7364 -5.7364 -5.7364 -3.5933 -3.5933 -3.5929 -3.5929 -3.4091 -3.4091 -3.4091 -3.4091 -2.1383 -2.1383 -2.1382 -2.1382 -1.4719 -1.4719 -1.4717 -1.4717 -1.2003 -1.2003 -1.1978 -1.1978 -1.1041 -1.1041 -1.1040 -1.1040 -0.7804 -0.7804 -0.7749 -0.7749 -0.5828 -0.5828 -0.5746 -0.5746 3.2900 3.2900 3.2903 3.2903 3.6226 3.6226 3.6237 3.6237 6.3486 6.3488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7648 PWs) bands (ev): -14.1316 -14.1316 -13.9741 -13.9741 -13.7007 -13.7007 -13.6125 -13.6125 -13.5882 -13.5882 -13.5096 -13.5096 -5.7629 -5.7629 -5.6384 -5.6384 -3.5574 -3.5574 -3.4531 -3.4531 -3.1933 -3.1933 -3.1475 -3.1475 -2.5731 -2.5731 -2.0056 -2.0056 -1.4735 -1.4735 -1.4297 -1.4297 -1.4110 -1.4110 -1.3508 -1.3508 -1.3129 -1.3129 -1.0960 -1.0960 -0.7946 -0.7946 -0.7646 -0.7646 -0.5917 -0.5917 -0.5464 -0.5464 3.1380 3.1380 3.5204 3.5204 3.5280 3.5280 3.5918 3.5918 6.1121 6.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2325 ( 7675 PWs) bands (ev): -14.1042 -14.1042 -13.9896 -13.9896 -13.6950 -13.6950 -13.6244 -13.6244 -13.5838 -13.5838 -13.5232 -13.5232 -5.7487 -5.7487 -5.6607 -5.6607 -3.5671 -3.5671 -3.4892 -3.4892 -3.1923 -3.1923 -3.1600 -3.1600 -2.3978 -2.3978 -1.9734 -1.9734 -1.5070 -1.5070 -1.4569 -1.4569 -1.4224 -1.4224 -1.3315 -1.3315 -1.1947 -1.1947 -1.1318 -1.1318 -0.8937 -0.8937 -0.8354 -0.8354 -0.5902 -0.5902 -0.5490 -0.5490 3.1662 3.1662 3.4465 3.4465 3.5449 3.5449 3.5875 3.5875 6.1426 6.1426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4649 ( 7654 PWs) bands (ev): -14.0416 -14.0416 -14.0416 -14.0416 -13.6654 -13.6654 -13.6654 -13.6654 -13.5550 -13.5550 -13.5549 -13.5549 -5.7087 -5.7087 -5.7086 -5.7086 -3.5495 -3.5495 -3.5493 -3.5493 -3.1811 -3.1811 -3.1800 -3.1800 -2.0732 -2.0732 -2.0724 -2.0724 -1.5133 -1.5133 -1.5128 -1.5128 -1.3794 -1.3794 -1.3747 -1.3747 -1.1116 -1.1116 -1.1050 -1.1050 -0.9746 -0.9746 -0.9660 -0.9660 -0.5744 -0.5744 -0.5667 -0.5667 3.2858 3.2858 3.2867 3.2867 3.5704 3.5704 3.5717 3.5717 6.1914 6.1928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7667 PWs) bands (ev): -14.1767 -14.1767 -13.9758 -13.9758 -13.6472 -13.6472 -13.6368 -13.6368 -13.5493 -13.5493 -13.5213 -13.5213 -5.7685 -5.7685 -5.6379 -5.6379 -3.5532 -3.5532 -3.4957 -3.4957 -3.2317 -3.2317 -3.2111 -3.2111 -2.6667 -2.6667 -1.8071 -1.8071 -1.5563 -1.5563 -1.4118 -1.4118 -1.3737 -1.3737 -1.3053 -1.3053 -1.2881 -1.2881 -0.9893 -0.9893 -0.8554 -0.8554 -0.7693 -0.7693 -0.6013 -0.6013 -0.5457 -0.5457 3.0948 3.0948 3.4906 3.4906 3.5372 3.5372 3.6106 3.6106 6.1921 6.1922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2325 ( 7665 PWs) bands (ev): -14.1459 -14.1459 -14.0024 -14.0024 -13.6373 -13.6373 -13.6263 -13.6263 -13.5620 -13.5620 -13.5368 -13.5368 -5.7525 -5.7525 -5.6604 -5.6604 -3.5656 -3.5656 -3.5260 -3.5260 -3.2385 -3.2385 -3.2257 -3.2257 -2.4783 -2.4783 -1.8337 -1.8337 -1.5318 -1.5318 -1.4130 -1.4130 -1.3842 -1.3842 -1.2593 -1.2593 -1.2298 -1.2298 -1.0983 -1.0983 -0.9062 -0.9062 -0.8389 -0.8389 -0.5806 -0.5806 -0.5482 -0.5482 3.1459 3.1459 3.4549 3.4549 3.5231 3.5231 3.5994 3.5994 6.2552 6.2553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4649 ( 7656 PWs) bands (ev): -14.0723 -14.0723 -14.0723 -14.0723 -13.6166 -13.6166 -13.6166 -13.6166 -13.5682 -13.5682 -13.5682 -13.5682 -5.7097 -5.7097 -5.7097 -5.7097 -3.5664 -3.5664 -3.5651 -3.5651 -3.2418 -3.2418 -3.2401 -3.2401 -2.0780 -2.0780 -2.0768 -2.0768 -1.4843 -1.4843 -1.4749 -1.4749 -1.3421 -1.3421 -1.3372 -1.3372 -1.1060 -1.1060 -1.1024 -1.1024 -0.9588 -0.9588 -0.9584 -0.9584 -0.5615 -0.5615 -0.5604 -0.5604 3.2928 3.2928 3.2931 3.2931 3.5641 3.5641 3.5644 3.5644 6.3154 6.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7672 PWs) bands (ev): -14.0455 -14.0455 -13.9818 -13.9818 -13.7117 -13.7117 -13.6359 -13.6359 -13.6170 -13.6170 -13.5418 -13.5418 -5.7067 -5.7067 -5.6411 -5.6411 -3.4817 -3.4817 -3.3985 -3.3985 -3.2502 -3.2502 -3.2049 -3.2049 -2.3686 -2.3686 -2.1467 -2.1467 -1.6715 -1.6715 -1.4843 -1.4843 -1.4634 -1.4634 -1.3942 -1.3942 -1.3546 -1.3546 -0.9530 -0.9530 -0.8236 -0.8236 -0.7290 -0.7290 -0.4864 -0.4864 -0.4598 -0.4598 3.2585 3.2585 3.4390 3.4390 3.4490 3.4490 3.4621 3.4621 6.0910 6.0910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2325 ( 7658 PWs) bands (ev): -14.0274 -14.0274 -13.9798 -13.9798 -13.7016 -13.7016 -13.6420 -13.6420 -13.6263 -13.6263 -13.5603 -13.5603 -5.7013 -5.7013 -5.6548 -5.6548 -3.4916 -3.4916 -3.4308 -3.4308 -3.2560 -3.2560 -3.2235 -3.2235 -2.2149 -2.2149 -2.0685 -2.0685 -1.6415 -1.6415 -1.5093 -1.5093 -1.4338 -1.4338 -1.3882 -1.3882 -1.2582 -1.2582 -1.0490 -1.0490 -0.9324 -0.9324 -0.8043 -0.8043 -0.4898 -0.4898 -0.4693 -0.4693 3.2446 3.2446 3.3846 3.3846 3.4506 3.4506 3.4718 3.4718 6.1331 6.1331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4649 ( 7644 PWs) bands (ev): -13.9932 -13.9932 -13.9932 -13.9932 -13.6764 -13.6764 -13.6764 -13.6764 -13.6010 -13.6010 -13.6010 -13.6010 -5.6822 -5.6822 -5.6822 -5.6822 -3.4829 -3.4829 -3.4794 -3.4794 -3.2522 -3.2522 -3.2477 -3.2477 -2.0140 -2.0140 -2.0101 -2.0101 -1.5983 -1.5983 -1.5803 -1.5803 -1.3312 -1.3312 -1.3216 -1.3216 -1.1834 -1.1834 -1.1725 -1.1725 -1.0076 -1.0076 -1.0006 -1.0006 -0.4867 -0.4867 -0.4864 -0.4864 3.2922 3.2922 3.2923 3.2923 3.4581 3.4581 3.4583 3.4583 6.1997 6.2010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2657 ev ! total energy = -220.46768938 Ry Harris-Foulkes estimate = -220.46768938 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.08203874 Ry hartree contribution = 38.00386928 Ry xc contribution = -69.58956771 Ry ewald contribution = -146.79995220 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BCl3.save init_run : 1.41s CPU 1.51s WALL ( 1 calls) electrons : 33.02s CPU 33.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.06s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.63s CPU 28.03s WALL ( 9 calls) sum_band : 4.63s CPU 4.69s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.05s CPU 0.04s WALL ( 9 calls) newd : 0.72s CPU 0.73s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 285 calls) cegterg : 26.72s CPU 27.05s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.90s WALL ( 135 calls) addusdens : 0.29s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 16.90s CPU 17.27s WALL ( 594 calls) s_psi : 0.94s CPU 0.87s WALL ( 594 calls) g_psi : 0.02s CPU 0.02s WALL ( 444 calls) cdiaghg : 7.86s CPU 7.84s WALL ( 564 calls) cegterg:over : 0.77s CPU 0.80s WALL ( 444 calls) cegterg:upda : 0.50s CPU 0.49s WALL ( 444 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 135 calls) cdiaghg:chol : 0.32s CPU 0.35s WALL ( 564 calls) cdiaghg:inve : 0.20s CPU 0.18s WALL ( 564 calls) cdiaghg:para : 0.54s CPU 0.52s WALL ( 1128 calls) Called by h_psi: h_psi:vloc : 14.89s CPU 15.13s WALL ( 594 calls) h_psi:vnl : 1.98s CPU 2.12s WALL ( 594 calls) add_vuspsi : 1.03s CPU 1.06s WALL ( 594 calls) General routines calbec : 1.31s CPU 1.40s WALL ( 729 calls) fft : 0.14s CPU 0.14s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 17.18s CPU 17.54s WALL ( 100144 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 12.33s CPU 12.51s WALL ( 100489 calls) PWSCF : 37.98s CPU 40.08s WALL This run was terminated on: 23:56:46 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=