Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 19 5242 5242 757 Max 72 72 20 5252 5252 764 Sum 2585 2585 717 188813 188813 27397 bravais-lattice index = 14 lattice parameter (alat) = 10.0603 a.u. unit-cell volume = 1953.1124 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.060334 celldm(2)= 1.000000 celldm(3)= 1.918183 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 1.918183 ) 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 0.521327 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ag 11.00 107.86820 Ag( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1737756), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1737756), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1737756), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1737756), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1737756), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1737756), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 188813 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 1336, 82) NL pseudopotentials 2.53 Mb ( 668, 248) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5244) G-vector shells 0.02 Mb ( 2508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.69 Mb ( 1336, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.62 Mb ( 248, 2, 82) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 67.92273, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 97.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 5.3 total cpu time spent up to now is 24.8 secs total energy = -367.34673731 Ry Harris-Foulkes estimate = -367.50553061 Ry estimated scf accuracy < 0.23187116 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 4.4 total cpu time spent up to now is 34.8 secs total energy = -367.40308709 Ry Harris-Foulkes estimate = -367.43994527 Ry estimated scf accuracy < 0.06136333 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 3.6 total cpu time spent up to now is 43.8 secs total energy = -367.41974178 Ry Harris-Foulkes estimate = -367.42306282 Ry estimated scf accuracy < 0.00690453 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.5 total cpu time spent up to now is 53.6 secs total energy = -367.42152869 Ry Harris-Foulkes estimate = -367.42167348 Ry estimated scf accuracy < 0.00060407 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 3.6 total cpu time spent up to now is 62.6 secs total energy = -367.42167551 Ry Harris-Foulkes estimate = -367.42169074 Ry estimated scf accuracy < 0.00006965 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.1 total cpu time spent up to now is 71.5 secs total energy = -367.42169640 Ry Harris-Foulkes estimate = -367.42171041 Ry estimated scf accuracy < 0.00003177 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 2.2 total cpu time spent up to now is 79.5 secs total energy = -367.42170370 Ry Harris-Foulkes estimate = -367.42170368 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 91.3 secs total energy = -367.42170408 Ry Harris-Foulkes estimate = -367.42170405 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-11, avg # of iterations = 2.2 total cpu time spent up to now is 99.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23567 PWs) bands (ev): -15.6370 -15.6370 -15.6282 -15.6282 -10.6592 -10.6592 -10.1810 -10.1810 -9.8420 -9.8420 -9.8138 -9.8138 -4.4040 -4.4040 -4.3889 -4.3889 -3.0083 -3.0083 -2.9806 -2.9806 -2.9603 -2.9603 -2.9133 -2.9133 -0.2734 -0.2734 -0.1901 -0.1901 0.2424 0.2424 0.3900 0.3900 0.5033 0.5033 0.5635 0.5635 0.7618 0.7618 0.8923 0.8923 1.2450 1.2450 1.3983 1.3983 1.5877 1.5877 1.8173 1.8173 1.8453 1.8453 2.0224 2.0224 2.3450 2.3450 2.3977 2.3977 2.5868 2.5868 2.8040 2.8040 2.8596 2.8596 3.0349 3.0349 3.1982 3.1982 3.4334 3.4334 5.6231 5.6231 6.2904 6.2904 7.7608 7.7608 7.9335 7.9335 8.8724 8.8724 8.9099 8.9099 9.2300 9.2300 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 0.0000 0.0000 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 0.1738 ( 23607 PWs) bands (ev): -15.6361 -15.6361 -15.6291 -15.6291 -10.6599 -10.6599 -10.1810 -10.1810 -9.8443 -9.8443 -9.8107 -9.8107 -4.4145 -4.4145 -4.3771 -4.3771 -3.0415 -3.0415 -2.9542 -2.9542 -2.9378 -2.9378 -2.9198 -2.9198 -0.2715 -0.2715 -0.1896 -0.1896 0.1525 0.1525 0.3899 0.3899 0.5033 0.5033 0.6071 0.6071 0.7713 0.7713 0.8941 0.8941 1.2449 1.2449 1.3986 1.3986 1.6029 1.6029 1.8174 1.8174 1.8564 1.8564 1.9473 1.9473 2.2685 2.2685 2.4764 2.4764 2.6723 2.6723 2.8268 2.8268 2.9121 2.9121 3.0347 3.0347 3.1587 3.1587 3.2927 3.2927 5.9563 5.9563 6.4210 6.4210 7.7814 7.7814 8.1062 8.1062 8.5022 8.5022 8.5860 8.5860 8.8834 8.8834 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 0.0000 0.0000 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 0.2500-0.0000 ( 23609 PWs) bands (ev): -15.6324 -15.6324 -15.6262 -15.6262 -10.5829 -10.5829 -10.2428 -10.2428 -9.8436 -9.8436 -9.8242 -9.8242 -4.4027 -4.4027 -4.3884 -4.3884 -3.0115 -3.0115 -2.9808 -2.9808 -2.9492 -2.9492 -2.9148 -2.9148 -0.2574 -0.2574 -0.1183 -0.1183 0.2823 0.2823 0.3709 0.3709 0.4964 0.4964 0.5476 0.5476 0.6859 0.6859 0.9907 0.9907 1.1980 1.1980 1.2928 1.2928 1.4963 1.4963 1.5107 1.5107 1.7352 1.7352 2.0308 2.0308 2.1011 2.1011 2.4304 2.4304 2.5199 2.5199 2.6127 2.6127 2.7758 2.7758 2.9920 2.9920 3.0626 3.0626 3.2762 3.2762 6.6276 6.6276 7.0029 7.0029 8.4911 8.4911 8.5161 8.5161 9.1966 9.1966 9.3067 9.3067 9.3966 9.3966 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 0.0000 0.0000 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 0.1738 ( 23624 PWs) bands (ev): -15.6318 -15.6318 -15.6268 -15.6268 -10.5837 -10.5837 -10.2429 -10.2429 -9.8456 -9.8456 -9.8215 -9.8215 -4.4089 -4.4089 -4.3805 -4.3805 -3.0303 -3.0303 -2.9573 -2.9573 -2.9406 -2.9406 -2.9163 -2.9163 -0.2594 -0.2594 -0.1174 -0.1174 0.2516 0.2516 0.2708 0.2708 0.4888 0.4888 0.5514 0.5514 0.7731 0.7731 0.9942 0.9942 1.1874 1.1874 1.2839 1.2839 1.4905 1.4905 1.5151 1.5151 1.7506 1.7506 2.0395 2.0395 2.0543 2.0543 2.3323 2.3323 2.5897 2.5897 2.7260 2.7260 2.8406 2.8406 2.9712 2.9712 3.0725 3.0725 3.2279 3.2279 6.8838 6.8838 7.1460 7.1460 8.4486 8.4486 8.6101 8.6101 8.8531 8.8531 9.0044 9.0044 9.0674 9.0674 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 0.0000 0.0000 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 0.0000 ( 23652 PWs) bands (ev): -15.6260 -15.6260 -15.6260 -15.6260 -10.4059 -10.4059 -10.4059 -10.4059 -9.8397 -9.8397 -9.8397 -9.8397 -4.3948 -4.3948 -4.3948 -4.3948 -3.0011 -3.0011 -3.0011 -3.0011 -2.9231 -2.9231 -2.9231 -2.9231 0.0270 0.0270 0.0270 0.0270 0.1643 0.1643 0.1643 0.1643 0.4869 0.4869 0.4869 0.4869 0.7154 0.7154 0.7154 0.7154 1.1700 1.1700 1.1700 1.1700 1.3513 1.3513 1.3513 1.3513 1.9012 1.9012 1.9012 1.9012 2.2341 2.2341 2.2341 2.2341 2.5626 2.5626 2.5626 2.5626 2.8565 2.8565 2.8565 2.8565 2.9447 2.9447 2.9447 2.9447 7.8062 7.8062 7.8062 7.8062 8.9568 8.9568 8.9568 8.9568 9.4229 9.4229 9.4229 9.4229 10.0788 10.0789 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 0.0000 0.0000 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 0.1738 ( 23596 PWs) bands (ev): -15.6259 -15.6259 -15.6259 -15.6259 -10.4064 -10.4064 -10.4064 -10.4064 -9.8393 -9.8393 -9.8393 -9.8393 -4.3936 -4.3936 -4.3936 -4.3936 -2.9984 -2.9984 -2.9984 -2.9984 -2.9188 -2.9188 -2.9188 -2.9188 0.0004 0.0004 0.0004 0.0004 0.1660 0.1660 0.1660 0.1660 0.4211 0.4211 0.4211 0.4211 0.7806 0.7806 0.7806 0.7806 1.1444 1.1444 1.1444 1.1444 1.3484 1.3484 1.3484 1.3484 1.8984 1.8984 1.8984 1.8984 2.2477 2.2477 2.2477 2.2477 2.5964 2.5964 2.5964 2.5964 2.8574 2.8574 2.8574 2.8574 2.9788 2.9788 2.9788 2.9788 7.9387 7.9387 7.9387 7.9387 9.0794 9.0794 9.0794 9.0794 9.3281 9.3281 9.3281 9.3281 9.7479 9.7479 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 0.0000 0.0000 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 0.2500-0.0000 ( 23600 PWs) bands (ev): -15.6286 -15.6286 -15.6242 -15.6242 -10.5229 -10.5229 -10.2804 -10.2804 -9.8401 -9.8401 -9.8268 -9.8268 -4.4146 -4.4146 -4.4065 -4.4065 -3.0283 -3.0283 -3.0084 -3.0084 -2.9722 -2.9722 -2.9510 -2.9510 -0.4532 -0.4532 0.0621 0.0621 0.1579 0.1579 0.2974 0.2974 0.4502 0.4502 0.4996 0.4996 0.8433 0.8433 1.0654 1.0654 1.0996 1.0996 1.2323 1.2323 1.4380 1.4380 1.6184 1.6184 1.6656 1.6656 1.8254 1.8254 2.2270 2.2270 2.3151 2.3151 2.5269 2.5269 2.5515 2.5515 2.6529 2.6529 2.9535 2.9535 3.1049 3.1049 3.6007 3.6007 7.0682 7.0682 7.5807 7.5807 8.7124 8.7124 8.8967 8.8967 9.1236 9.1236 9.2481 9.2481 9.5579 9.5579 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 0.0000 0.0000 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 0.1738 ( 23609 PWs) bands (ev): -15.6281 -15.6281 -15.6246 -15.6246 -10.5235 -10.5235 -10.2804 -10.2804 -9.8421 -9.8421 -9.8244 -9.8244 -4.4190 -4.4190 -4.3998 -4.3998 -3.0467 -3.0467 -2.9844 -2.9844 -2.9625 -2.9625 -2.9507 -2.9507 -0.4671 -0.4671 0.0597 0.0597 0.1258 0.1258 0.2916 0.2916 0.3351 0.3351 0.4963 0.4963 0.9585 0.9585 1.0624 1.0624 1.0949 1.0949 1.2216 1.2216 1.4414 1.4414 1.6103 1.6103 1.6786 1.6786 1.8223 1.8223 2.2520 2.2520 2.3106 2.3106 2.4870 2.4870 2.5298 2.5298 2.7418 2.7418 3.0169 3.0169 3.0994 3.0994 3.5998 3.5998 7.2797 7.2797 7.6915 7.6915 8.5412 8.5412 8.9059 8.9059 8.9678 8.9678 9.1043 9.1043 9.3741 9.3741 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 0.0000 0.0000 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 0.0000 ( 23600 PWs) bands (ev): -15.6235 -15.6235 -15.6235 -15.6235 -10.3907 -10.3907 -10.3904 -10.3904 -9.8329 -9.8329 -9.8328 -9.8328 -4.4295 -4.4295 -4.4209 -4.4209 -3.0327 -3.0327 -3.0323 -3.0323 -3.0068 -3.0068 -2.9919 -2.9919 -0.3616 -0.3616 -0.3577 -0.3577 0.2513 0.2513 0.2940 0.2940 0.4843 0.4843 0.4949 0.4949 0.9252 0.9252 0.9405 0.9405 1.1746 1.1746 1.2671 1.2671 1.3817 1.3817 1.4417 1.4417 1.7096 1.7096 1.8173 1.8173 2.2298 2.2298 2.2412 2.2412 2.5308 2.5308 2.5727 2.5727 2.7255 2.7255 2.7596 2.7596 3.4258 3.4258 3.4409 3.4409 7.9483 7.9483 7.9692 7.9692 8.5281 8.5281 8.5392 8.5392 9.7319 9.7320 9.7329 9.7330 9.8290 9.8293 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 0.0000 0.0000 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 0.1738 ( 23564 PWs) bands (ev): -15.6235 -15.6235 -15.6235 -15.6235 -10.3910 -10.3910 -10.3906 -10.3906 -9.8329 -9.8329 -9.8328 -9.8328 -4.4275 -4.4275 -4.4199 -4.4199 -3.0431 -3.0431 -3.0267 -3.0267 -3.0022 -3.0022 -2.9722 -2.9722 -0.3949 -0.3949 -0.3833 -0.3833 0.2417 0.2417 0.2943 0.2943 0.4358 0.4358 0.4414 0.4414 0.9651 0.9651 0.9675 0.9675 1.1684 1.1684 1.2737 1.2737 1.3960 1.3960 1.4390 1.4390 1.7069 1.7069 1.8272 1.8272 2.2434 2.2434 2.2456 2.2456 2.5076 2.5076 2.5449 2.5449 2.8119 2.8119 2.8350 2.8350 3.4336 3.4336 3.4528 3.4528 7.9788 7.9788 8.0039 8.0039 8.6662 8.6662 8.6718 8.6718 9.3651 9.3651 9.3810 9.3810 9.8019 9.8019 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 0.0000 0.0000 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 0.0000 ( 23624 PWs) bands (ev): -15.6210 -15.6210 -15.6210 -15.6210 -10.3751 -10.3751 -10.3751 -10.3751 -9.8260 -9.8260 -9.8260 -9.8260 -4.4560 -4.4560 -4.4560 -4.4560 -3.0810 -3.0810 -3.0810 -3.0810 -3.0536 -3.0536 -3.0536 -3.0536 -0.6048 -0.6048 -0.6048 -0.6048 0.3582 0.3582 0.3582 0.3582 0.4885 0.4885 0.4885 0.4885 1.0116 1.0116 1.0116 1.0116 1.1999 1.1999 1.1999 1.1999 1.5456 1.5456 1.5456 1.5456 1.7073 1.7073 1.7073 1.7073 2.2793 2.2793 2.2793 2.2793 2.5351 2.5351 2.5351 2.5351 2.6340 2.6340 2.6340 2.6340 3.8377 3.8377 3.8377 3.8377 7.9940 7.9940 7.9940 7.9940 8.1991 8.1991 8.1991 8.1991 10.1202 10.1202 10.1202 10.1202 10.3931 10.3931 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 0.0000 0.0000 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 0.1738 ( 23604 PWs) bands (ev): -15.6210 -15.6210 -15.6210 -15.6210 -10.3751 -10.3751 -10.3751 -10.3751 -9.8263 -9.8263 -9.8263 -9.8263 -4.4543 -4.4543 -4.4543 -4.4543 -3.0923 -3.0923 -3.0923 -3.0923 -3.0299 -3.0299 -3.0299 -3.0299 -0.6406 -0.6406 -0.6406 -0.6406 0.3581 0.3581 0.3581 0.3581 0.4469 0.4469 0.4469 0.4469 1.0209 1.0209 1.0209 1.0209 1.2087 1.2087 1.2087 1.2087 1.5455 1.5455 1.5455 1.5455 1.6994 1.6994 1.6994 1.6994 2.2608 2.2608 2.2608 2.2608 2.6002 2.6002 2.6002 2.6002 2.6941 2.6941 2.6941 2.6941 3.8375 3.8375 3.8375 3.8375 7.9895 7.9895 7.9895 7.9895 8.3039 8.3039 8.3039 8.3039 9.4292 9.4292 9.4292 9.4292 10.3089 10.3090 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 0.0000 0.0000 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 4.7143 ev ! total energy = -367.42170409 Ry Harris-Foulkes estimate = -367.42170409 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.42933965 Ry hartree contribution = 114.97330986 Ry xc contribution = -92.23245984 Ry ewald contribution = -232.73321446 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAgBr2.save init_run : 2.95s CPU 3.11s WALL ( 1 calls) electrons : 88.82s CPU 92.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.31s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 76.30s CPU 79.01s WALL ( 10 calls) sum_band : 9.92s CPU 10.42s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 2.63s CPU 3.12s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.48s WALL ( 252 calls) cegterg : 68.50s CPU 71.06s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 120 calls) addusdens : 0.59s CPU 1.03s WALL ( 10 calls) Called by *egterg: h_psi : 49.38s CPU 49.73s WALL ( 601 calls) s_psi : 2.94s CPU 2.97s WALL ( 601 calls) g_psi : 0.14s CPU 0.16s WALL ( 469 calls) cdiaghg : 7.27s CPU 7.36s WALL ( 577 calls) cegterg:over : 3.97s CPU 3.99s WALL ( 469 calls) cegterg:upda : 3.75s CPU 3.77s WALL ( 469 calls) cegterg:last : 1.17s CPU 1.16s WALL ( 120 calls) cdiaghg:chol : 0.48s CPU 0.44s WALL ( 577 calls) cdiaghg:inve : 0.28s CPU 0.31s WALL ( 577 calls) cdiaghg:para : 0.60s CPU 0.56s WALL ( 1154 calls) Called by h_psi: h_psi:vloc : 41.49s CPU 41.82s WALL ( 601 calls) h_psi:vnl : 7.57s CPU 7.57s WALL ( 601 calls) add_vuspsi : 4.08s CPU 4.03s WALL ( 601 calls) General routines calbec : 4.60s CPU 4.64s WALL ( 721 calls) fft : 0.15s CPU 0.16s WALL ( 192 calls) fftw : 45.87s CPU 46.07s WALL ( 135800 calls) Parallel routines fft_scatter : 13.30s CPU 13.33s WALL ( 135992 calls) PWSCF : 1m36.22s CPU 1m43.83s WALL This run was terminated on: 19:15:12 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=