Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:24:48 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 42 11 3402 1634 239 Max 69 43 12 3407 1655 244 Sum 3295 2053 571 163437 78995 11593 bravais-lattice index = 14 lattice parameter (alat) = 12.1517 a.u. unit-cell volume = 1654.5431 (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 = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.151694 celldm(2)= 1.000000 celldm(3)= 1.064724 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 1.064724 ) 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 0.939211 ) PseudoPot. # 1 for Br read from file: /home/autes/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 B read from file: /home/autes/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 Br 7.00 79.90400 Br( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 i 4 S6^5 5 S6 6 -E -1 -C3 -2 -C3^2 -3 -i -4 -S6^5 -5 -S6 -6 Cartesian axes number of k points= 19 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 0.2348027), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4696054), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2348027), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4696054), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2348027), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4696054), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2348027), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4696054), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2348027), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4696054), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2348027), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2348027), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2348027), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2348027), 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 = 0.0600000 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 = 0.0600000 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 = 0.0600000 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 = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 163437 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 78995 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 432, 58) NL pseudopotentials 0.37 Mb ( 216, 112) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3407) G-vector shells 0.01 Mb ( 1662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 432, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.20 Mb ( 112, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.99929, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 62.8 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 3.5 total cpu time spent up to now is 84.8 secs total energy = -191.87465650 Ry Harris-Foulkes estimate = -191.91092040 Ry estimated scf accuracy < 0.13794758 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 2.4 total cpu time spent up to now is 92.7 secs total energy = -191.87824469 Ry Harris-Foulkes estimate = -191.88385745 Ry estimated scf accuracy < 0.03649030 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 101.7 secs total energy = -191.87921737 Ry Harris-Foulkes estimate = -191.87992839 Ry estimated scf accuracy < 0.00881977 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.8 total cpu time spent up to now is 109.4 secs total energy = -191.87964632 Ry Harris-Foulkes estimate = -191.87967734 Ry estimated scf accuracy < 0.00046601 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 6.3 total cpu time spent up to now is 120.2 secs total energy = -191.87969079 Ry Harris-Foulkes estimate = -191.87973016 Ry estimated scf accuracy < 0.00011419 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -191.87970964 Ry Harris-Foulkes estimate = -191.87970750 Ry estimated scf accuracy < 0.00000682 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 136.5 secs total energy = -191.87971194 Ry Harris-Foulkes estimate = -191.87971037 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.9 total cpu time spent up to now is 145.7 secs total energy = -191.87971305 Ry Harris-Foulkes estimate = -191.87971214 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.5 secs total energy = -191.87971354 Ry Harris-Foulkes estimate = -191.87971308 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 163.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1306 -14.1306 -13.9108 -13.9108 -12.9309 -12.9309 -12.9296 -12.9296 -12.9095 -12.9095 -12.9085 -12.9085 -5.4034 -5.4034 -5.3323 -5.3323 -3.2092 -3.2092 -3.1180 -3.1180 -3.0094 -3.0094 -2.9189 -2.9189 -2.5845 -2.5845 -1.0039 -1.0039 -0.3530 -0.3530 -0.2078 -0.2078 -0.2036 -0.2036 -0.0948 -0.0948 -0.0331 -0.0331 -0.0206 -0.0206 0.1513 0.1513 0.1934 0.1934 0.2901 0.2901 0.4861 0.4861 4.4200 4.4200 4.5796 4.5796 5.8070 5.8070 6.9178 6.9178 8.0864 8.2321 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 0.2348 ( 9887 PWs) bands (ev): -14.0996 -14.0996 -13.9443 -13.9443 -12.9276 -12.9276 -12.9264 -12.9264 -12.9125 -12.9125 -12.9115 -12.9115 -5.3959 -5.3959 -5.3448 -5.3448 -3.2112 -3.2112 -3.1472 -3.1472 -3.0120 -3.0120 -2.9470 -2.9470 -2.3823 -2.3823 -1.2817 -1.2817 -0.3463 -0.3463 -0.2739 -0.2739 -0.1893 -0.1893 -0.1237 -0.1237 -0.0272 -0.0272 0.0140 0.0140 0.2041 0.2041 0.2506 0.2506 0.3790 0.3790 0.5054 0.5054 4.3944 4.3944 4.5666 4.5666 6.1677 6.1677 6.8708 6.8708 8.1576 8.1578 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 0.0000-0.4696 ( 9918 PWs) bands (ev): -14.0232 -14.0232 -14.0232 -14.0232 -12.9199 -12.9199 -12.9199 -12.9199 -12.9188 -12.9188 -12.9188 -12.9188 -5.3728 -5.3728 -5.3728 -5.3728 -3.1946 -3.1946 -3.1946 -3.1946 -2.9953 -2.9953 -2.9953 -2.9953 -1.8630 -1.8630 -1.8630 -1.8630 -0.3283 -0.3283 -0.3283 -0.3283 -0.1607 -0.1607 -0.1607 -0.1607 -0.0142 -0.0142 -0.0142 -0.0142 0.2929 0.2929 0.2929 0.2929 0.4935 0.4935 0.4935 0.4935 4.4786 4.4786 4.4786 4.4786 6.6591 6.6591 6.6591 6.6591 8.2790 8.2797 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 ( 9868 PWs) bands (ev): -14.0869 -14.0869 -13.8970 -13.8970 -12.9832 -12.9832 -12.9612 -12.9612 -12.9261 -12.9261 -12.8992 -12.8992 -5.3375 -5.3375 -5.2767 -5.2767 -3.1916 -3.1916 -3.0923 -3.0923 -2.9402 -2.9402 -2.8620 -2.8620 -2.4776 -2.4776 -1.1982 -1.1982 -0.4263 -0.4263 -0.3744 -0.3744 -0.2724 -0.2724 -0.1858 -0.1858 -0.0465 -0.0465 -0.0137 -0.0137 0.0866 0.0866 0.1422 0.1422 0.4125 0.4125 0.4513 0.4513 4.5095 4.5095 4.6573 4.6573 6.2319 6.2319 6.9497 6.9497 7.5322 7.5322 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 0.2348 ( 9886 PWs) bands (ev): -14.0595 -14.0595 -13.9251 -13.9251 -12.9756 -12.9756 -12.9522 -12.9522 -12.9350 -12.9350 -12.9083 -12.9083 -5.3314 -5.3314 -5.2879 -5.2879 -3.1905 -3.1905 -3.1192 -3.1192 -2.9461 -2.9461 -2.8897 -2.8897 -2.2891 -2.2891 -1.3760 -1.3760 -0.4352 -0.4352 -0.4073 -0.4073 -0.2847 -0.2847 -0.1945 -0.1945 -0.0620 -0.0620 0.0365 0.0365 0.0970 0.0970 0.2143 0.2143 0.4252 0.4252 0.4723 0.4723 4.4945 4.4945 4.6279 4.6279 6.4839 6.4839 6.9340 6.9340 7.7405 7.7405 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 0.2309-0.4696 ( 9878 PWs) bands (ev): -13.9926 -13.9926 -13.9926 -13.9926 -12.9561 -12.9561 -12.9561 -12.9561 -12.9303 -12.9303 -12.9302 -12.9302 -5.3122 -5.3122 -5.3120 -5.3120 -3.1696 -3.1696 -3.1653 -3.1653 -2.9360 -2.9360 -2.9315 -2.9315 -1.8321 -1.8321 -1.8320 -1.8320 -0.4440 -0.4440 -0.4193 -0.4193 -0.2964 -0.2964 -0.2569 -0.2569 -0.0001 -0.0001 0.0362 0.0362 0.1771 0.1771 0.2224 0.2224 0.4574 0.4574 0.4829 0.4829 4.5464 4.5464 4.5466 4.5466 6.8030 6.8030 6.8131 6.8131 8.0155 8.0168 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 ( 9878 PWs) bands (ev): -13.9926 -13.9926 -13.8908 -13.8908 -13.0570 -13.0570 -12.9948 -12.9948 -12.9731 -12.9731 -12.8996 -12.8996 -5.2231 -5.2231 -5.1763 -5.1763 -3.1950 -3.1950 -3.0333 -3.0333 -2.8047 -2.8047 -2.7428 -2.7428 -2.1995 -2.1995 -1.6058 -1.6058 -0.6416 -0.6416 -0.5983 -0.5983 -0.5463 -0.5463 -0.4130 -0.4130 -0.2606 -0.2606 -0.1373 -0.1373 0.1791 0.1791 0.2117 0.2117 0.6668 0.6668 0.7046 0.7046 4.6616 4.6616 4.7787 4.7787 6.5947 6.5947 6.6245 6.6245 7.2153 7.2153 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 0.2348 ( 9886 PWs) bands (ev): -13.9759 -13.9759 -13.9036 -13.9036 -13.0479 -13.0479 -12.9897 -12.9897 -12.9797 -12.9797 -12.9139 -12.9139 -5.2187 -5.2187 -5.1854 -5.1854 -3.1862 -3.1862 -3.0685 -3.0685 -2.8071 -2.8071 -2.7655 -2.7655 -2.0601 -2.0601 -1.6424 -1.6424 -0.6795 -0.6795 -0.6059 -0.6059 -0.4938 -0.4938 -0.4194 -0.4194 -0.2487 -0.2487 -0.0538 -0.0538 0.0848 0.0848 0.1931 0.1931 0.6611 0.6611 0.6926 0.6926 4.6406 4.6406 4.7366 4.7366 6.6339 6.6339 6.6666 6.6666 7.4504 7.4504 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 0.4619-0.4696 ( 9870 PWs) bands (ev): -13.9379 -13.9379 -13.9379 -13.9379 -13.0213 -13.0213 -13.0212 -13.0212 -12.9476 -12.9476 -12.9476 -12.9476 -5.2045 -5.2045 -5.2042 -5.2042 -3.1432 -3.1432 -3.1375 -3.1375 -2.7993 -2.7993 -2.7933 -2.7933 -1.8005 -1.8005 -1.8005 -1.8005 -0.6797 -0.6797 -0.6631 -0.6631 -0.4413 -0.4413 -0.4061 -0.4061 -0.1597 -0.1597 -0.1280 -0.1280 0.1044 0.1044 0.1288 0.1288 0.6617 0.6617 0.6756 0.6756 4.6571 4.6571 4.6575 4.6575 6.6848 6.6848 6.6988 6.6988 7.6942 7.6949 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 ( 9892 PWs) bands (ev): -14.0161 -14.0161 -13.8873 -13.8873 -13.0418 -13.0418 -12.9985 -12.9985 -12.9346 -12.9346 -12.9196 -12.9196 -5.2396 -5.2396 -5.1961 -5.1961 -3.1864 -3.1864 -3.0544 -3.0544 -2.8416 -2.8416 -2.7844 -2.7844 -2.2789 -2.2789 -1.4784 -1.4784 -0.6956 -0.6956 -0.5391 -0.5391 -0.4745 -0.4745 -0.2491 -0.2491 -0.1941 -0.1941 -0.1412 -0.1412 0.0961 0.0961 0.2152 0.2152 0.6190 0.6190 0.6492 0.6492 4.6360 4.6360 4.7500 4.7500 6.4226 6.4226 6.6417 6.6417 7.4566 7.4566 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 0.2348 ( 9869 PWs) bands (ev): -13.9961 -13.9961 -13.9047 -13.9047 -13.0278 -13.0278 -12.9960 -12.9960 -12.9426 -12.9426 -12.9332 -12.9332 -5.2355 -5.2355 -5.2045 -5.2045 -3.1789 -3.1789 -3.0855 -3.0855 -2.8517 -2.8517 -2.8081 -2.8081 -2.1219 -2.1219 -1.5508 -1.5508 -0.6852 -0.6852 -0.5464 -0.5464 -0.4286 -0.4286 -0.2973 -0.2973 -0.2047 -0.2047 -0.0784 -0.0784 0.0639 0.0639 0.1978 0.1978 0.6186 0.6186 0.6387 0.6387 4.6212 4.6212 4.7090 4.7090 6.5174 6.5174 6.6627 6.6627 7.7604 7.7604 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 0.3464-0.4696 ( 9878 PWs) bands (ev): -13.9492 -13.9492 -13.9491 -13.9491 -13.0007 -13.0007 -13.0001 -13.0001 -12.9523 -12.9523 -12.9517 -12.9517 -5.2229 -5.2229 -5.2213 -5.2213 -3.1572 -3.1572 -3.1290 -3.1290 -2.8580 -2.8580 -2.8320 -2.8320 -1.7963 -1.7963 -1.7962 -1.7962 -0.6408 -0.6408 -0.6033 -0.6033 -0.3967 -0.3967 -0.3727 -0.3727 -0.1059 -0.1059 -0.0531 -0.0531 0.0813 0.0813 0.1166 0.1166 0.6190 0.6190 0.6257 0.6257 4.6407 4.6407 4.6409 4.6409 6.6406 6.6406 6.6462 6.6462 8.1092 8.1098 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 ( 9884 PWs) bands (ev): -13.9477 -13.9477 -13.9023 -13.9023 -13.0858 -13.0858 -12.9880 -12.9880 -12.9746 -12.9746 -12.9268 -12.9268 -5.1683 -5.1683 -5.1417 -5.1417 -3.1758 -3.1758 -2.9922 -2.9922 -2.8314 -2.8314 -2.7619 -2.7619 -2.0249 -2.0249 -1.7693 -1.7693 -0.8279 -0.8279 -0.6566 -0.6566 -0.6148 -0.6148 -0.3753 -0.3753 -0.2860 -0.2860 -0.1238 -0.1238 0.1104 0.1104 0.2684 0.2684 0.7692 0.7692 0.7923 0.7923 4.7281 4.7281 4.7935 4.7935 6.3164 6.3164 6.3783 6.3783 7.5355 7.5355 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 0.2348 ( 9874 PWs) bands (ev): -13.9386 -13.9386 -13.9063 -13.9063 -13.0683 -13.0683 -12.9899 -12.9899 -12.9837 -12.9837 -12.9414 -12.9414 -5.1662 -5.1662 -5.1471 -5.1471 -3.1596 -3.1596 -3.0254 -3.0254 -2.8506 -2.8506 -2.7892 -2.7892 -1.9162 -1.9162 -1.7442 -1.7442 -0.8105 -0.8105 -0.6453 -0.6453 -0.5646 -0.5646 -0.3934 -0.3934 -0.2308 -0.2308 -0.1430 -0.1430 0.0135 0.0135 0.2225 0.2225 0.7606 0.7606 0.7797 0.7797 4.7019 4.7019 4.7572 4.7572 6.3844 6.3844 6.4312 6.4312 7.6750 7.6750 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 0.5774-0.4696 ( 9848 PWs) bands (ev): -13.9199 -13.9199 -13.9199 -13.9199 -13.0276 -13.0276 -13.0269 -13.0269 -12.9688 -12.9688 -12.9680 -12.9680 -5.1597 -5.1597 -5.1568 -5.1568 -3.1282 -3.1282 -3.0726 -3.0726 -2.8666 -2.8666 -2.8153 -2.8153 -1.7639 -1.7639 -1.7639 -1.7639 -0.7720 -0.7720 -0.6941 -0.6941 -0.4623 -0.4623 -0.3608 -0.3608 -0.2252 -0.2252 -0.1997 -0.1997 0.0292 0.0292 0.0804 0.0804 0.7584 0.7584 0.7610 0.7610 4.7040 4.7040 4.7043 4.7043 6.4558 6.4558 6.4660 6.4660 7.8796 7.8804 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 0.2348 ( 9886 PWs) bands (ev): -14.0595 -14.0595 -13.9251 -13.9251 -12.9756 -12.9756 -12.9522 -12.9522 -12.9350 -12.9350 -12.9083 -12.9083 -5.3314 -5.3314 -5.2879 -5.2879 -3.1905 -3.1905 -3.1192 -3.1192 -2.9461 -2.9461 -2.8897 -2.8897 -2.2891 -2.2891 -1.3760 -1.3760 -0.4352 -0.4352 -0.4073 -0.4073 -0.2847 -0.2847 -0.1945 -0.1945 -0.0620 -0.0620 0.0365 0.0365 0.0970 0.0970 0.2143 0.2143 0.4252 0.4252 0.4723 0.4723 4.4945 4.4945 4.6279 4.6279 6.4839 6.4839 6.9340 6.9340 7.7405 7.7405 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 0.2348 ( 9886 PWs) bands (ev): -13.9759 -13.9759 -13.9036 -13.9036 -13.0479 -13.0479 -12.9897 -12.9897 -12.9797 -12.9797 -12.9139 -12.9139 -5.2187 -5.2187 -5.1854 -5.1854 -3.1862 -3.1862 -3.0685 -3.0685 -2.8071 -2.8071 -2.7655 -2.7655 -2.0601 -2.0601 -1.6424 -1.6424 -0.6795 -0.6795 -0.6059 -0.6059 -0.4938 -0.4938 -0.4194 -0.4194 -0.2487 -0.2487 -0.0538 -0.0538 0.0848 0.0848 0.1931 0.1931 0.6611 0.6611 0.6926 0.6926 4.6406 4.6406 4.7366 4.7366 6.6339 6.6339 6.6666 6.6666 7.4504 7.4504 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 0.2348 ( 9869 PWs) bands (ev): -13.9961 -13.9961 -13.9047 -13.9047 -13.0278 -13.0278 -12.9960 -12.9960 -12.9426 -12.9426 -12.9332 -12.9332 -5.2355 -5.2355 -5.2045 -5.2045 -3.1789 -3.1789 -3.0855 -3.0855 -2.8517 -2.8517 -2.8081 -2.8081 -2.1219 -2.1219 -1.5508 -1.5508 -0.6852 -0.6852 -0.5464 -0.5464 -0.4286 -0.4286 -0.2973 -0.2973 -0.2047 -0.2047 -0.0784 -0.0784 0.0639 0.0639 0.1978 0.1978 0.6186 0.6186 0.6387 0.6387 4.6212 4.6212 4.7090 4.7090 6.5174 6.5174 6.6627 6.6627 7.7604 7.7604 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 0.2348 ( 9874 PWs) bands (ev): -13.9386 -13.9386 -13.9063 -13.9063 -13.0683 -13.0683 -12.9899 -12.9899 -12.9837 -12.9837 -12.9414 -12.9414 -5.1662 -5.1662 -5.1471 -5.1471 -3.1596 -3.1596 -3.0254 -3.0254 -2.8506 -2.8506 -2.7892 -2.7892 -1.9162 -1.9162 -1.7442 -1.7442 -0.8105 -0.8105 -0.6453 -0.6453 -0.5646 -0.5646 -0.3934 -0.3934 -0.2308 -0.2308 -0.1430 -0.1430 0.0135 0.0135 0.2225 0.2225 0.7606 0.7606 0.7797 0.7797 4.7019 4.7019 4.7572 4.7572 6.3844 6.3844 6.4312 6.4312 7.6750 7.6750 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 2.6907 ev ! total energy = -191.87971399 Ry Harris-Foulkes estimate = -191.87971354 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -34.89100660 Ry hartree contribution = 34.34790121 Ry xc contribution = -57.71598971 Ry ewald contribution = -133.62061890 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BBr3.save init_run : 5.33s CPU 24.94s WALL ( 1 calls) electrons : 97.23s CPU 100.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 6.38s WALL ( 1 calls) potinit : 0.68s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 81.24s CPU 81.89s WALL ( 11 calls) sum_band : 13.46s CPU 14.30s WALL ( 11 calls) v_of_rho : 0.48s CPU 1.36s WALL ( 11 calls) v_h : 0.02s CPU 0.05s WALL ( 11 calls) v_xc : 0.45s CPU 0.93s WALL ( 11 calls) newd : 1.34s CPU 1.76s WALL ( 11 calls) mix_rho : 0.83s CPU 1.76s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.26s WALL ( 437 calls) cegterg : 79.17s CPU 79.62s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.38s WALL ( 209 calls) addusdens : 0.59s CPU 0.65s WALL ( 11 calls) Called by *egterg: h_psi : 53.01s CPU 54.60s WALL ( 890 calls) s_psi : 2.44s CPU 2.47s WALL ( 890 calls) g_psi : 0.12s CPU 0.13s WALL ( 662 calls) cdiaghg : 12.57s CPU 12.67s WALL ( 852 calls) cegterg:over : 5.12s CPU 4.95s WALL ( 662 calls) cegterg:upda : 1.50s CPU 1.75s WALL ( 662 calls) cegterg:last : 0.78s CPU 0.85s WALL ( 209 calls) Called by h_psi: h_psi:vloc : 46.53s CPU 47.00s WALL ( 890 calls) h_psi:vnl : 6.33s CPU 7.35s WALL ( 890 calls) add_vuspsi : 1.92s CPU 2.29s WALL ( 890 calls) General routines calbec : 6.07s CPU 6.59s WALL ( 1099 calls) fft : 1.03s CPU 1.74s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 52.67s CPU 52.63s WALL ( 144228 calls) interpolate : 0.20s CPU 0.34s WALL ( 88 calls) Parallel routines fft_scatter : 28.73s CPU 28.48s WALL ( 144651 calls) PWSCF : 1m48.47s CPU 2m58.87s WALL This run was terminated on: 6:27:44 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=