Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:43 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 207 149 42 4939 3005 463 Max 209 150 44 4940 3016 465 Sum 7471 5377 1531 177821 108367 16703 bravais-lattice index = 14 lattice parameter (alat) = 20.1294 a.u. unit-cell volume = 2413.0788 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 20.129361 celldm(2)= 1.000000 celldm(3)= 0.341626 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.341626 ) 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 2.927178 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( -0.1708130 ) 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 ) ( -0.1708130 ) 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 ) ( -0.1708130 ) 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 ) ( 0.1708130 ) 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 ) ( 0.1708130 ) 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 ) ( 0.1708130 ) 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 = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3658972), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7317944), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.0976917), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.4635889), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3658972), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7317944), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.0976917), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.4635889), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3658972), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7317944), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.0976917), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.4635889), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3333333 0.1250000), wk = 0.1666667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667 k( 9) = ( 0.0000000 0.3333333 0.3750000), wk = 0.1666667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0833333 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 Dense grid: 177821 G-vectors FFT dimensions: ( 108, 108, 36) Smooth grid: 108367 G-vectors FFT dimensions: ( 90, 90, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.08 Mb ( 764, 178) NL pseudopotentials 3.17 Mb ( 382, 544) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4940) G-vector shells 0.02 Mb ( 2210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.30 Mb ( 764, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.96 Mb ( 544, 2, 178) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 147.98951, renormalised to 148.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 93.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 30.7 secs total energy = -1103.14940784 Ry Harris-Foulkes estimate = -1104.66007099 Ry estimated scf accuracy < 1.85195829 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 5.0 total cpu time spent up to now is 61.3 secs total energy = -1099.88615201 Ry Harris-Foulkes estimate = -1108.92179102 Ry estimated scf accuracy < 44.52550215 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 6.9 total cpu time spent up to now is 95.1 secs total energy = -1104.10835349 Ry Harris-Foulkes estimate = -1104.56725548 Ry estimated scf accuracy < 2.17468720 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.4 total cpu time spent up to now is 111.1 secs total energy = -1104.41134366 Ry Harris-Foulkes estimate = -1104.45990361 Ry estimated scf accuracy < 0.17041668 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 132.9 secs total energy = -1104.42276234 Ry Harris-Foulkes estimate = -1104.43884657 Ry estimated scf accuracy < 0.08874751 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 1.7 total cpu time spent up to now is 148.2 secs total energy = -1104.42163282 Ry Harris-Foulkes estimate = -1104.42743071 Ry estimated scf accuracy < 0.03341055 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 3.6 total cpu time spent up to now is 164.8 secs total energy = -1104.42097577 Ry Harris-Foulkes estimate = -1104.42336694 Ry estimated scf accuracy < 0.01137031 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 6.1 total cpu time spent up to now is 184.3 secs total energy = -1104.42172799 Ry Harris-Foulkes estimate = -1104.42197827 Ry estimated scf accuracy < 0.00108679 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 6.1 total cpu time spent up to now is 207.3 secs total energy = -1104.42193386 Ry Harris-Foulkes estimate = -1104.42197541 Ry estimated scf accuracy < 0.00018807 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 222.8 secs total energy = -1104.42195924 Ry Harris-Foulkes estimate = -1104.42196359 Ry estimated scf accuracy < 0.00002284 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.3 total cpu time spent up to now is 241.3 secs total energy = -1104.42196241 Ry Harris-Foulkes estimate = -1104.42196317 Ry estimated scf accuracy < 0.00000241 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.9 total cpu time spent up to now is 259.9 secs total energy = -1104.42196249 Ry Harris-Foulkes estimate = -1104.42196287 Ry estimated scf accuracy < 0.00000169 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 275.2 secs total energy = -1104.42196272 Ry Harris-Foulkes estimate = -1104.42196278 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 1.7 total cpu time spent up to now is 290.2 secs total energy = -1104.42196274 Ry Harris-Foulkes estimate = -1104.42196275 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 4.1 total cpu time spent up to now is 310.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13575 PWs) bands (ev): -42.8681 -42.8681 -42.8656 -42.8656 -42.8656 -42.8656 -42.8175 -42.8175 -42.8154 -42.8154 -42.8154 -42.8154 -20.4922 -20.4922 -20.4902 -20.4902 -20.4802 -20.4802 -20.3842 -20.3842 -20.3817 -20.3817 -20.3673 -20.3673 -18.4772 -18.4772 -18.4666 -18.4666 -18.4542 -18.4542 -18.3722 -18.3722 -18.3561 -18.3561 -18.3391 -18.3391 -18.3389 -18.3389 -18.3320 -18.3320 -18.3300 -18.3300 -18.1758 -18.1758 -18.1665 -18.1665 -18.1633 -18.1633 -1.2067 -1.2067 -0.5589 -0.5589 -0.4783 -0.4783 0.1502 0.1502 0.1614 0.1614 0.3029 0.3029 0.3102 0.3102 0.4585 0.4585 0.8223 0.8223 1.5045 1.5045 1.6878 1.6878 5.6538 5.6538 5.9750 5.9750 6.5004 6.5004 6.5192 6.5192 6.6166 6.6166 6.7620 6.7620 6.8151 6.8151 7.2124 7.2124 7.2979 7.2979 7.3713 7.3713 7.7682 7.7682 8.0433 8.0433 8.3574 8.3574 8.7781 8.7781 8.8465 8.8465 9.1421 9.1421 9.2426 9.2426 9.2439 9.2439 9.8073 9.8073 9.8157 9.8157 10.2031 10.2031 10.2471 10.2471 10.3472 10.3472 10.3584 10.3584 10.4296 10.4296 10.4299 10.4299 10.5085 10.5085 10.6011 10.6011 10.7865 10.7865 11.1405 11.1405 11.4429 11.4429 11.4608 11.4608 11.4801 11.4801 11.5767 11.5767 11.8751 11.8751 11.9884 11.9884 12.0934 12.0934 12.1111 12.1111 12.1401 12.1401 12.1484 12.1484 12.1903 12.1903 12.8730 12.8730 12.9004 12.9004 12.9412 12.9412 12.9875 12.9875 13.3596 13.3596 13.4007 13.4007 13.6908 13.6908 13.7231 13.7231 14.2945 14.2945 14.3039 14.3039 14.3090 14.3090 14.5906 14.5906 14.6700 14.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3659 ( 13587 PWs) bands (ev): -42.8653 -42.8653 -42.8629 -42.8629 -42.8629 -42.8629 -42.8186 -42.8186 -42.8165 -42.8165 -42.8165 -42.8165 -20.4914 -20.4914 -20.4895 -20.4895 -20.4798 -20.4798 -20.3915 -20.3915 -20.3891 -20.3891 -20.3753 -20.3753 -18.4803 -18.4803 -18.4709 -18.4709 -18.4589 -18.4589 -18.3830 -18.3830 -18.3716 -18.3716 -18.3560 -18.3560 -18.3320 -18.3320 -18.3209 -18.3209 -18.3179 -18.3179 -18.1849 -18.1849 -18.1737 -18.1737 -18.1715 -18.1715 -1.0451 -1.0451 -0.3870 -0.3870 -0.0128 -0.0128 0.2475 0.2475 0.2582 0.2582 0.4063 0.4063 0.4127 0.4127 0.4946 0.4946 0.8912 0.8912 1.7698 1.7698 1.9598 1.9598 5.7481 5.7481 6.0799 6.0799 6.5614 6.5614 6.6403 6.6403 6.7098 6.7098 6.8240 6.8240 6.9007 6.9007 7.2754 7.2754 7.4150 7.4150 7.4444 7.4444 7.7449 7.7449 8.0118 8.0118 8.2394 8.2394 8.4546 8.4546 8.5112 8.5112 8.7176 8.7176 9.2193 9.2193 9.3047 9.3047 9.5298 9.5298 9.5447 9.5447 9.8017 9.8017 9.8219 9.8219 9.8265 9.8265 10.1557 10.1557 10.2874 10.2874 10.3006 10.3006 10.3906 10.3906 10.5051 10.5051 10.8185 10.8185 10.9706 10.9706 11.0597 11.0597 11.1695 11.1695 11.2786 11.2786 11.4230 11.4230 11.4993 11.4993 11.5107 11.5107 11.7320 11.7320 12.0253 12.0253 12.1350 12.1350 12.2713 12.2713 12.3453 12.3453 12.9308 12.9308 13.0178 13.0178 13.2067 13.2067 13.2908 13.2908 13.4736 13.4736 13.6321 13.6321 13.6427 13.6427 13.7445 13.7445 13.9349 13.9349 14.1369 14.1369 14.2020 14.2020 14.4479 14.4479 14.4845 14.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2201 0.2201 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7318 ( 13599 PWs) bands (ev): -42.8579 -42.8579 -42.8552 -42.8552 -42.8552 -42.8552 -42.8221 -42.8221 -42.8199 -42.8199 -42.8199 -42.8199 -20.4880 -20.4880 -20.4862 -20.4862 -20.4771 -20.4771 -20.4113 -20.4113 -20.4091 -20.4091 -20.3969 -20.3969 -18.4867 -18.4867 -18.4796 -18.4796 -18.4681 -18.4681 -18.4086 -18.4086 -18.4001 -18.4001 -18.3870 -18.3870 -18.3157 -18.3157 -18.3028 -18.3028 -18.2990 -18.2990 -18.2067 -18.2067 -18.1920 -18.1920 -18.1919 -18.1919 -0.5906 -0.5906 -0.1480 -0.1480 0.5085 0.5085 0.5170 0.5170 0.5501 0.5501 0.6705 0.6705 0.6744 0.6744 1.0513 1.0513 1.5581 1.5581 2.5475 2.5475 2.7558 2.7558 6.0127 6.0127 6.3676 6.3676 6.5862 6.5862 6.7093 6.7093 6.8170 6.8170 6.8984 6.8984 6.9344 6.9344 6.9379 6.9379 7.5557 7.5557 7.6522 7.6522 7.7538 7.7538 7.9022 7.9022 7.9377 7.9377 8.0012 8.0012 8.0785 8.0785 8.3565 8.3565 8.8466 8.8466 9.0956 9.0956 9.1342 9.1342 9.1454 9.1454 9.1566 9.1566 9.3091 9.3091 9.3364 9.3364 9.4051 9.4051 9.5605 9.5605 9.6886 9.6886 9.7609 9.7609 9.7749 9.7749 9.9320 9.9320 10.0805 10.0805 10.5470 10.5470 10.7349 10.7349 11.0280 11.0280 11.0315 11.0315 11.1105 11.1105 11.2679 11.2679 11.3590 11.3590 12.4124 12.4124 12.4387 12.4387 12.5248 12.5248 12.6295 12.6295 13.0727 13.0727 13.1449 13.1449 13.3458 13.3458 13.5477 13.5477 13.5821 13.5821 13.5916 13.5916 13.6311 13.6311 13.7713 13.7713 14.1330 14.1330 14.3513 14.3513 14.4281 14.4281 14.4344 14.4344 14.6439 14.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0977 ( 13521 PWs) bands (ev): -42.8474 -42.8474 -42.8448 -42.8448 -42.8448 -42.8448 -42.8280 -42.8280 -42.8257 -42.8257 -42.8257 -42.8257 -20.4791 -20.4791 -20.4773 -20.4773 -20.4686 -20.4686 -20.4374 -20.4374 -20.4354 -20.4354 -20.4251 -20.4251 -18.4877 -18.4877 -18.4821 -18.4821 -18.4697 -18.4697 -18.4406 -18.4406 -18.4337 -18.4337 -18.4241 -18.4241 -18.2916 -18.2916 -18.2791 -18.2791 -18.2736 -18.2736 -18.2329 -18.2329 -18.2187 -18.2187 -18.2164 -18.2164 0.0406 0.0406 0.1443 0.1443 0.5997 0.5997 0.8301 0.8301 0.8362 0.8362 0.9492 0.9492 0.9500 0.9500 1.1183 1.1183 3.7787 3.7787 3.8312 3.8312 4.0126 4.0126 5.9637 5.9637 6.2332 6.2332 6.3692 6.3692 6.4933 6.4933 6.5913 6.5913 6.7753 6.7753 6.7876 6.7876 6.8238 6.8238 7.1727 7.1727 7.3310 7.3310 7.5529 7.5529 7.6071 7.6071 7.6290 7.6290 7.8254 7.8254 8.0483 8.0483 8.0501 8.0501 8.2096 8.2096 8.2550 8.2550 8.3822 8.3822 8.7033 8.7033 8.8304 8.8304 8.9539 8.9539 8.9692 8.9692 9.0125 9.0125 9.2037 9.2037 9.3354 9.3354 9.5305 9.5305 9.5955 9.5955 9.6295 9.6295 9.6348 9.6348 9.7427 9.7427 10.7835 10.7835 10.7848 10.7848 10.8686 10.8686 10.9322 10.9322 10.9398 10.9398 11.1771 11.1771 12.4527 12.4527 12.8957 12.8957 12.9142 12.9142 13.0016 13.0016 13.0741 13.0741 13.1109 13.1109 13.4885 13.4885 13.7549 13.7549 13.8018 13.8018 13.8113 13.8113 13.8441 13.8441 13.8592 13.8592 13.9682 13.9682 14.2644 14.2644 14.4947 14.4947 14.5484 14.5484 14.9051 14.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.4636 ( 13528 PWs) bands (ev): -42.8368 -42.8368 -42.8368 -42.8368 -42.8345 -42.8345 -42.8345 -42.8345 -42.8345 -42.8345 -42.8345 -42.8345 -20.4619 -20.4619 -20.4619 -20.4619 -20.4601 -20.4601 -20.4601 -20.4601 -20.4510 -20.4510 -20.4510 -20.4510 -18.4788 -18.4788 -18.4788 -18.4788 -18.4579 -18.4579 -18.4579 -18.4579 -18.4550 -18.4550 -18.4550 -18.4550 -18.2654 -18.2654 -18.2654 -18.2654 -18.2462 -18.2462 -18.2462 -18.2462 -18.2446 -18.2446 -18.2446 -18.2446 0.3481 0.3481 0.3481 0.3481 0.8355 0.8355 0.8355 0.8355 1.0283 1.0283 1.0283 1.0283 1.0316 1.0316 1.0316 1.0316 5.3288 5.3288 5.3288 5.3288 5.5870 5.5870 5.5870 5.5870 5.7782 5.7782 5.7782 5.7782 6.3095 6.3095 6.3095 6.3095 6.5563 6.5563 6.5563 6.5563 6.5570 6.5570 6.5570 6.5570 6.9996 6.9996 6.9996 6.9996 7.3292 7.3292 7.3292 7.3292 7.6547 7.6547 7.6547 7.6547 8.0062 8.0062 8.0062 8.0062 8.0189 8.0189 8.0189 8.0189 8.7736 8.7736 8.7736 8.7736 8.9481 8.9481 8.9481 8.9481 9.1908 9.1908 9.1908 9.1908 9.2083 9.2083 9.2083 9.2083 9.6682 9.6682 9.6682 9.6682 9.7392 9.7392 9.7392 9.7392 10.6335 10.6335 10.6335 10.6335 10.6654 10.6654 10.6654 10.6654 11.2869 11.2869 11.2869 11.2869 12.5346 12.5346 12.5346 12.5346 13.0360 13.0360 13.0360 13.0360 13.0482 13.0482 13.0482 13.0482 13.5880 13.5880 13.5880 13.5880 13.9121 13.9121 13.9121 13.9121 13.9349 13.9349 13.9349 13.9349 14.1755 14.1755 14.1755 14.1755 14.7544 14.7544 14.7544 14.7544 14.7738 14.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13570 PWs) bands (ev): -42.8676 -42.8676 -42.8661 -42.8661 -42.8657 -42.8657 -42.8170 -42.8170 -42.8159 -42.8159 -42.8154 -42.8154 -20.4914 -20.4914 -20.4889 -20.4889 -20.4828 -20.4828 -20.3831 -20.3831 -20.3791 -20.3791 -20.3703 -20.3703 -18.4746 -18.4746 -18.4670 -18.4670 -18.4584 -18.4584 -18.3666 -18.3666 -18.3559 -18.3559 -18.3458 -18.3458 -18.3364 -18.3364 -18.3316 -18.3316 -18.3300 -18.3300 -18.1735 -18.1735 -18.1677 -18.1677 -18.1646 -18.1646 -1.0816 -1.0816 -0.6864 -0.6864 -0.5607 -0.5607 -0.0096 -0.0096 0.0236 0.0236 0.4515 0.4515 0.5047 0.5047 0.6015 0.6015 0.7713 0.7713 1.5064 1.5064 1.6894 1.6894 5.6562 5.6562 5.9004 5.9004 5.9602 5.9602 6.0757 6.0757 6.4876 6.4876 6.8941 6.8941 7.0443 7.0443 7.4091 7.4091 7.6987 7.6987 8.0037 8.0037 8.0458 8.0458 8.3543 8.3543 8.5206 8.5206 8.7825 8.7825 8.8638 8.8638 8.9489 8.9489 8.9783 8.9783 9.2614 9.2614 9.4888 9.4888 9.7766 9.7766 9.8280 9.8280 10.0721 10.0721 10.2135 10.2135 10.2922 10.2922 10.3580 10.3580 10.4273 10.4273 10.5377 10.5377 10.6541 10.6541 10.8759 10.8759 10.9131 10.9131 11.0986 11.0986 11.3461 11.3461 11.4676 11.4676 11.8381 11.8381 11.8466 11.8466 11.8746 11.8746 11.9404 11.9404 12.0124 12.0124 12.1603 12.1603 12.1909 12.1909 12.2883 12.2883 12.7264 12.7264 12.8296 12.8296 13.0652 13.0652 13.3509 13.3509 13.5503 13.5503 13.6367 13.6367 13.7765 13.7765 13.9483 13.9483 14.1863 14.1863 14.3238 14.3238 14.4887 14.4887 14.5758 14.5758 14.7594 14.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9905 0.9905 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3659 ( 13555 PWs) bands (ev): -42.8648 -42.8648 -42.8633 -42.8633 -42.8628 -42.8628 -42.8181 -42.8181 -42.8169 -42.8169 -42.8164 -42.8164 -20.4907 -20.4907 -20.4883 -20.4883 -20.4823 -20.4823 -20.3904 -20.3904 -20.3867 -20.3867 -20.3782 -20.3782 -18.4781 -18.4781 -18.4723 -18.4723 -18.4609 -18.4609 -18.3799 -18.3799 -18.3734 -18.3734 -18.3560 -18.3560 -18.3303 -18.3303 -18.3242 -18.3242 -18.3163 -18.3163 -18.1825 -18.1825 -18.1758 -18.1758 -18.1718 -18.1718 -0.9276 -0.9276 -0.5653 -0.5653 -0.0363 -0.0363 0.1108 0.1108 0.1331 0.1331 0.4991 0.4991 0.5876 0.5876 0.6629 0.6629 0.8431 0.8431 1.7716 1.7716 1.9613 1.9613 5.7491 5.7491 6.0266 6.0266 6.1299 6.1299 6.2033 6.2033 6.6262 6.6262 6.9650 6.9650 7.1110 7.1110 7.4223 7.4223 7.6387 7.6387 7.9997 7.9997 8.0623 8.0623 8.2320 8.2320 8.3135 8.3135 8.4563 8.4563 8.5843 8.5843 8.7230 8.7230 9.0309 9.0309 9.0910 9.0910 9.2988 9.2988 9.4855 9.4855 9.6227 9.6227 9.6987 9.6987 9.8533 9.8533 9.9217 9.9217 10.0377 10.0377 10.2049 10.2049 10.4223 10.4223 10.6134 10.6134 10.7850 10.7850 11.0365 11.0365 11.0643 11.0643 11.1872 11.1872 11.3342 11.3342 11.3734 11.3734 11.5720 11.5720 11.6156 11.6156 11.7699 11.7699 11.8311 11.8311 12.0371 12.0371 12.1295 12.1295 12.2567 12.2567 12.8056 12.8056 12.9968 12.9968 13.2984 13.2984 13.5030 13.5030 13.6677 13.6677 13.7094 13.7094 13.8165 13.8165 13.9608 13.9608 14.0837 14.0837 14.2050 14.2050 14.2652 14.2652 14.4251 14.4251 14.6970 14.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4512 0.4512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7318 ( 13566 PWs) bands (ev): -42.8573 -42.8573 -42.8557 -42.8557 -42.8551 -42.8551 -42.8215 -42.8215 -42.8203 -42.8203 -42.8198 -42.8198 -20.4873 -20.4873 -20.4851 -20.4851 -20.4795 -20.4795 -20.4103 -20.4103 -20.4069 -20.4069 -20.3995 -20.3995 -18.4853 -18.4853 -18.4813 -18.4813 -18.4678 -18.4678 -18.4073 -18.4073 -18.4025 -18.4025 -18.3863 -18.3863 -18.3137 -18.3137 -18.3066 -18.3066 -18.2966 -18.2966 -18.2042 -18.2042 -18.1964 -18.1964 -18.1902 -18.1902 -0.4997 -0.4997 -0.2484 -0.2484 0.3352 0.3352 0.4255 0.4255 0.6025 0.6025 0.7920 0.7920 0.8302 0.8302 1.0105 1.0105 1.5583 1.5583 2.5488 2.5488 2.7572 2.7572 6.0035 6.0035 6.3191 6.3191 6.5234 6.5234 6.5971 6.5971 6.8072 6.8072 6.9023 6.9023 7.0095 7.0095 7.1175 7.1175 7.4538 7.4538 7.5401 7.5401 7.8676 7.8676 7.9174 7.9174 7.9799 7.9799 8.1360 8.1360 8.2363 8.2363 8.3659 8.3659 8.7205 8.7205 8.7899 8.7899 8.9333 8.9333 9.0470 9.0470 9.1801 9.1801 9.2387 9.2387 9.3449 9.3449 9.5132 9.5132 9.6429 9.6429 9.7114 9.7114 9.8339 9.8339 9.8867 9.8867 10.0804 10.0804 10.1962 10.1962 10.5856 10.5856 10.6447 10.6447 10.9330 10.9330 11.0634 11.0634 11.1444 11.1444 11.2639 11.2639 11.5872 11.5872 12.0601 12.0601 12.2658 12.2658 12.3209 12.3209 12.5206 12.5206 12.9893 12.9893 13.2381 13.2381 13.4231 13.4231 13.6311 13.6311 13.6527 13.6527 13.8274 13.8274 13.8704 13.8704 14.1104 14.1104 14.1459 14.1459 14.2810 14.2810 14.3353 14.3353 14.5307 14.5307 14.6567 14.6567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2968 0.2968 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.0977 ( 13532 PWs) bands (ev): -42.8470 -42.8470 -42.8454 -42.8454 -42.8448 -42.8448 -42.8275 -42.8275 -42.8262 -42.8262 -42.8257 -42.8257 -20.4784 -20.4784 -20.4763 -20.4763 -20.4711 -20.4711 -20.4366 -20.4366 -20.4334 -20.4334 -20.4271 -20.4271 -18.4864 -18.4864 -18.4831 -18.4831 -18.4690 -18.4690 -18.4404 -18.4404 -18.4364 -18.4364 -18.4232 -18.4232 -18.2896 -18.2896 -18.2825 -18.2825 -18.2717 -18.2717 -18.2306 -18.2306 -18.2229 -18.2229 -18.2147 -18.2147 0.0707 0.0707 0.1284 0.1284 0.6255 0.6255 0.7430 0.7430 0.7950 0.7950 0.9696 0.9696 1.0182 1.0182 1.1136 1.1136 3.7803 3.7803 3.8329 3.8329 4.0145 4.0145 5.9510 5.9510 6.1281 6.1281 6.3728 6.3728 6.5245 6.5245 6.7014 6.7014 6.7695 6.7695 6.9368 6.9368 6.9905 6.9905 7.1288 7.1288 7.3125 7.3125 7.4403 7.4403 7.5398 7.5398 7.6857 7.6857 7.7317 7.7317 7.8523 7.8523 8.0185 8.0185 8.1751 8.1751 8.2994 8.2994 8.5138 8.5138 8.6390 8.6390 8.7654 8.7654 8.8246 8.8246 9.0098 9.0098 9.0931 9.0931 9.2163 9.2163 9.3489 9.3489 9.4427 9.4427 9.5293 9.5293 9.6511 9.6511 9.8089 9.8089 9.9155 9.9155 10.6558 10.6558 10.7276 10.7276 10.8773 10.8773 10.9679 10.9679 11.0572 11.0572 11.3745 11.3745 11.9137 11.9137 12.7548 12.7548 12.8764 12.8764 12.9361 12.9361 12.9941 12.9941 13.4078 13.4078 13.5577 13.5577 13.7368 13.7368 13.8181 13.8181 13.8899 13.8899 13.9592 13.9592 14.0291 14.0291 14.1472 14.1472 14.2664 14.2664 14.4450 14.4450 14.5617 14.5617 14.9339 14.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-1.4636 ( 13514 PWs) bands (ev): -42.8369 -42.8369 -42.8369 -42.8369 -42.8344 -42.8344 -42.8344 -42.8344 -42.8343 -42.8343 -42.8343 -42.8343 -20.4619 -20.4619 -20.4619 -20.4619 -20.4599 -20.4599 -20.4599 -20.4599 -20.4511 -20.4511 -20.4511 -20.4511 -18.4769 -18.4769 -18.4769 -18.4769 -18.4615 -18.4615 -18.4615 -18.4615 -18.4534 -18.4534 -18.4534 -18.4534 -18.2629 -18.2629 -18.2629 -18.2629 -18.2515 -18.2515 -18.2515 -18.2515 -18.2416 -18.2416 -18.2416 -18.2416 0.3496 0.3496 0.3496 0.3496 0.8369 0.8369 0.8370 0.8370 1.0169 1.0169 1.0170 1.0170 1.0401 1.0401 1.0402 1.0402 5.3274 5.3274 5.3275 5.3275 5.5634 5.5634 5.5659 5.5659 5.6895 5.6895 5.6931 5.6931 6.2467 6.2467 6.2501 6.2501 6.6286 6.6286 6.6445 6.6445 6.7839 6.7839 6.8231 6.8231 6.9635 6.9635 7.0048 7.0048 7.2576 7.2576 7.2804 7.2804 7.5877 7.5877 7.5903 7.5903 7.9989 7.9989 8.0535 8.0535 8.2482 8.2482 8.3159 8.3159 8.6793 8.6793 8.6869 8.6869 8.8349 8.8349 8.8576 8.8576 8.9751 8.9751 9.0391 9.0391 9.2078 9.2078 9.3558 9.3558 9.5136 9.5136 9.5828 9.5828 9.6448 9.6448 9.6564 9.6564 10.6719 10.6719 10.6745 10.6745 10.7490 10.7490 10.7550 10.7550 11.3824 11.3824 11.3834 11.3834 12.2175 12.2175 12.2223 12.2223 13.0154 13.0154 13.0154 13.0154 13.2051 13.2051 13.2060 13.2060 13.7455 13.7455 13.7482 13.7482 13.9894 13.9894 14.0022 14.0022 14.0424 14.0424 14.0545 14.0545 14.2179 14.2179 14.2193 14.2193 14.5514 14.5514 14.5549 14.5549 14.9038 14.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.9114 0.9114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 13596 PWs) bands (ev): -42.8669 -42.8669 -42.8669 -42.8669 -42.8658 -42.8658 -42.8165 -42.8165 -42.8165 -42.8165 -42.8154 -42.8154 -20.4912 -20.4912 -20.4867 -20.4867 -20.4855 -20.4855 -20.3829 -20.3829 -20.3752 -20.3752 -20.3741 -20.3741 -18.4725 -18.4725 -18.4675 -18.4675 -18.4609 -18.4609 -18.3631 -18.3631 -18.3548 -18.3548 -18.3500 -18.3500 -18.3361 -18.3361 -18.3315 -18.3315 -18.3299 -18.3299 -18.1713 -18.1713 -18.1694 -18.1694 -18.1651 -18.1651 -0.8958 -0.8958 -0.8933 -0.8933 -0.5682 -0.5682 -0.1911 -0.1911 0.2748 0.2748 0.2771 0.2771 0.6570 0.6570 0.6617 0.6617 0.7184 0.7184 1.5076 1.5076 1.6904 1.6904 5.6597 5.6597 5.6618 5.6618 5.9329 5.9329 6.2843 6.2843 6.3761 6.3761 6.4649 6.4649 7.3953 7.3953 7.4675 7.4675 7.9652 7.9652 8.1473 8.1473 8.3534 8.3534 8.4509 8.4509 8.5343 8.5343 8.8028 8.8028 8.8062 8.8062 8.9046 8.9046 9.0649 9.0649 9.0665 9.0665 9.3549 9.3549 9.7151 9.7151 9.7521 9.7521 9.8983 9.8983 10.2054 10.2054 10.3361 10.3361 10.3958 10.3958 10.4178 10.4178 10.4898 10.4898 10.5051 10.5051 10.6303 10.6303 10.9864 10.9864 11.0633 11.0633 11.0790 11.0790 11.7061 11.7061 11.7155 11.7155 11.8742 11.8742 11.9174 11.9174 11.9720 11.9720 12.0395 12.0395 12.0719 12.0719 12.1901 12.1901 12.2440 12.2440 12.8041 12.8041 12.8105 12.8105 13.1654 13.1654 13.3402 13.3402 13.5277 13.5277 13.5479 13.5479 14.1461 14.1461 14.1741 14.1741 14.2284 14.2284 14.3991 14.3991 14.4255 14.4255 14.7849 14.7849 14.8117 14.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.6763 0.6763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3659 ( 13590 PWs) bands (ev): -42.8641 -42.8641 -42.8641 -42.8641 -42.8629 -42.8629 -42.8176 -42.8176 -42.8176 -42.8176 -42.8164 -42.8164 -20.4905 -20.4905 -20.4861 -20.4861 -20.4850 -20.4850 -20.3903 -20.3903 -20.3829 -20.3829 -20.3819 -20.3819 -18.4759 -18.4759 -18.4740 -18.4740 -18.4618 -18.4618 -18.3771 -18.3771 -18.3756 -18.3756 -18.3560 -18.3560 -18.3285 -18.3285 -18.3265 -18.3265 -18.3159 -18.3159 -18.1802 -18.1802 -18.1780 -18.1780 -18.1719 -18.1719 -0.7557 -0.7557 -0.7535 -0.7535 -0.1254 -0.1254 0.0337 0.0337 0.3479 0.3479 0.3496 0.3496 0.7166 0.7166 0.7219 0.7219 0.7931 0.7931 1.7724 1.7724 1.9620 1.9620 5.7500 5.7500 5.8488 5.8488 6.0335 6.0335 6.4381 6.4381 6.5280 6.5280 6.6079 6.6079 7.3920 7.3920 7.4846 7.4846 7.7931 7.7931 8.1166 8.1166 8.2238 8.2238 8.3533 8.3533 8.3534 8.3534 8.5153 8.5153 8.5931 8.5931 8.7346 8.7346 8.9789 8.9789 9.0334 9.0334 9.2686 9.2686 9.4859 9.4859 9.5077 9.5077 9.6420 9.6420 9.7624 9.7624 9.8285 9.8285 9.8571 9.8571 10.0080 10.0080 10.5429 10.5429 10.6100 10.6100 10.7593 10.7593 11.0688 11.0688 11.1300 11.1300 11.2235 11.2235 11.2476 11.2476 11.3897 11.3897 11.4945 11.4945 11.7696 11.7696 11.7734 11.7734 11.8804 11.8804 11.9633 11.9633 11.9636 11.9636 12.2826 12.2826 12.9674 12.9674 12.9687 12.9687 13.0061 13.0061 13.4923 13.4923 13.6959 13.6959 13.6960 13.6960 14.0317 14.0317 14.0554 14.0554 14.2871 14.2871 14.2964 14.2964 14.4559 14.4559 14.5460 14.5460 14.8359 14.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1088 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.7318 ( 13536 PWs) bands (ev): -42.8565 -42.8565 -42.8565 -42.8565 -42.8551 -42.8551 -42.8208 -42.8208 -42.8208 -42.8208 -42.8197 -42.8197 -20.4872 -20.4872 -20.4831 -20.4831 -20.4819 -20.4819 -20.4102 -20.4102 -20.4036 -20.4036 -20.4026 -20.4026 -18.4837 -18.4837 -18.4830 -18.4830 -18.4677 -18.4677 -18.4052 -18.4052 -18.4051 -18.4051 -18.3859 -18.3859 -18.3120 -18.3120 -18.3088 -18.3088 -18.2960 -18.2960 -18.2016 -18.2016 -18.1992 -18.1992 -18.1899 -18.1899 -0.3744 -0.3744 -0.3730 -0.3730 0.2303 0.2303 0.5291 0.5291 0.5295 0.5295 0.8693 0.8693 0.8753 0.8753 0.9692 0.9692 1.5584 1.5584 2.5495 2.5495 2.7579 2.7579 5.9979 5.9979 6.3022 6.3022 6.3741 6.3741 6.7547 6.7547 6.7875 6.7875 6.9234 6.9234 7.0644 7.0644 7.0966 7.0966 7.3532 7.3532 7.6689 7.6689 7.7841 7.7841 7.8825 7.8825 8.0944 8.0944 8.1591 8.1591 8.1938 8.1938 8.4056 8.4056 8.5793 8.5793 8.8900 8.8900 9.0008 9.0008 9.0345 9.0345 9.0654 9.0654 9.0896 9.0896 9.4148 9.4148 9.4222 9.4222 9.6993 9.6993 9.7747 9.7747 9.8252 9.8252 9.9864 9.9864 10.1464 10.1464 10.2582 10.2582 10.4812 10.4812 10.6460 10.6460 10.9807 10.9807 11.0154 11.0154 11.1036 11.1036 11.2888 11.2888 11.8343 11.8343 11.8535 11.8535 12.2254 12.2254 12.2582 12.2582 12.4520 12.4520 12.9626 12.9626 13.2491 13.2491 13.2912 13.2912 13.7184 13.7184 13.7953 13.7953 13.8279 13.8279 13.9402 13.9402 13.9584 13.9584 14.3387 14.3387 14.3591 14.3591 14.3777 14.3777 14.5260 14.5260 14.8104 14.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8917 0.8917 0.4241 0.4241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 1.0977 ( 13551 PWs) bands (ev): -42.8463 -42.8463 -42.8463 -42.8463 -42.8449 -42.8449 -42.8269 -42.8269 -42.8269 -42.8269 -42.8257 -42.8257 -20.4783 -20.4783 -20.4746 -20.4746 -20.4734 -20.4734 -20.4364 -20.4364 -20.4305 -20.4305 -20.4297 -20.4297 -18.4854 -18.4854 -18.4839 -18.4839 -18.4687 -18.4687 -18.4391 -18.4391 -18.4389 -18.4389 -18.4227 -18.4227 -18.2877 -18.2877 -18.2847 -18.2847 -18.2710 -18.2710 -18.2282 -18.2282 -18.2258 -18.2258 -18.2143 -18.2143 0.1032 0.1032 0.1035 0.1035 0.6581 0.6581 0.7275 0.7275 0.7276 0.7276 1.0163 1.0163 1.0216 1.0216 1.1040 1.1040 3.7811 3.7811 3.8338 3.8338 4.0155 4.0155 6.0069 6.0069 6.0186 6.0186 6.3779 6.3779 6.5329 6.5329 6.7343 6.7343 6.9062 6.9062 6.9338 6.9338 7.0133 7.0133 7.1748 7.1748 7.2937 7.2937 7.3763 7.3763 7.4598 7.4598 7.5893 7.5893 7.7302 7.7302 7.8883 7.8883 7.9867 7.9867 8.2889 8.2889 8.2893 8.2893 8.5866 8.5866 8.6168 8.6168 8.6932 8.6932 8.7526 8.7526 8.8985 8.8985 9.0710 9.0710 9.2194 9.2194 9.4224 9.4224 9.4558 9.4558 9.5959 9.5959 9.6007 9.6007 9.7690 9.7690 10.0541 10.0541 10.7088 10.7088 10.7451 10.7451 10.7620 10.7620 10.9612 10.9612 11.1508 11.1508 11.5815 11.5815 11.5899 11.5899 12.7833 12.7833 12.8033 12.8033 12.8329 12.8329 12.9626 12.9626 13.5919 13.5919 13.6493 13.6493 13.6815 13.6815 13.8571 13.8571 13.8630 13.8630 14.0233 14.0233 14.0458 14.0458 14.0754 14.0754 14.3924 14.3924 14.4295 14.4295 14.4695 14.4695 15.1061 15.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-1.4636 ( 13518 PWs) bands (ev): -42.8370 -42.8370 -42.8370 -42.8370 -42.8343 -42.8343 -42.8343 -42.8343 -42.8343 -42.8343 -42.8343 -42.8343 -20.4621 -20.4621 -20.4618 -20.4618 -20.4601 -20.4601 -20.4597 -20.4597 -20.4512 -20.4512 -20.4511 -20.4511 -18.4771 -18.4771 -18.4742 -18.4742 -18.4633 -18.4633 -18.4632 -18.4632 -18.4548 -18.4548 -18.4514 -18.4514 -18.2611 -18.2611 -18.2609 -18.2609 -18.2565 -18.2565 -18.2500 -18.2500 -18.2444 -18.2444 -18.2388 -18.2388 0.3502 0.3502 0.3505 0.3505 0.8383 0.8383 0.8390 0.8390 1.0073 1.0073 1.0093 1.0093 1.0452 1.0452 1.0479 1.0479 5.3149 5.3149 5.3399 5.3399 5.5039 5.5039 5.6073 5.6073 5.6219 5.6219 5.6898 5.6898 6.2147 6.2147 6.2420 6.2420 6.6999 6.6999 6.7767 6.7767 6.8272 6.8272 6.8400 6.8400 7.0174 7.0174 7.0492 7.0492 7.0550 7.0550 7.3636 7.3636 7.4757 7.4757 7.6220 7.6220 8.0120 8.0120 8.1456 8.1456 8.3769 8.3769 8.5352 8.5352 8.5467 8.5467 8.5588 8.5588 8.6542 8.6542 8.7408 8.7408 9.0837 9.0837 9.2174 9.2174 9.2489 9.2489 9.2879 9.2879 9.4471 9.4471 9.4498 9.4498 9.4847 9.4847 9.5995 9.5995 10.6754 10.6754 10.7144 10.7144 10.7480 10.7480 10.8216 10.8216 11.4471 11.4471 11.4646 11.4646 12.0991 12.0991 12.1022 12.1022 13.0448 13.0448 13.0695 13.0695 13.1582 13.1582 13.2231 13.2231 13.8644 13.8644 13.8817 13.8817 13.9438 13.9438 13.9535 13.9535 14.1352 14.1352 14.1362 14.1362 14.2068 14.2068 14.2460 14.2460 14.5045 14.5045 14.5231 14.5231 15.0785 15.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2540 ev ! total energy = -1104.42196274 Ry Harris-Foulkes estimate = -1104.42196275 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.87745116 Ry hartree contribution = 236.79071766 Ry xc contribution = -290.86364380 Ry ewald contribution = -736.47077310 Ry smearing contrib. (-TS) = -0.00081235 Ry convergence has been achieved in 15 iterations Writing output data file Nb3AgTe4.save init_run : 8.00s CPU 8.42s WALL ( 1 calls) electrons : 292.26s CPU 297.98s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 7.44s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 253.79s CPU 255.89s WALL ( 15 calls) sum_band : 33.76s CPU 35.42s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.12s WALL ( 16 calls) newd : 4.63s CPU 6.64s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.93s WALL ( 465 calls) cegterg : 237.15s CPU 239.11s WALL ( 225 calls) Called by sum_band: sum_band:bec : 4.59s CPU 4.60s WALL ( 225 calls) addusdens : 2.54s CPU 4.07s WALL ( 15 calls) Called by *egterg: h_psi : 128.44s CPU 129.35s WALL ( 1078 calls) s_psi : 25.38s CPU 25.33s WALL ( 1078 calls) g_psi : 0.29s CPU 0.29s WALL ( 838 calls) cdiaghg : 55.83s CPU 56.59s WALL ( 1063 calls) cegterg:over : 11.88s CPU 11.87s WALL ( 838 calls) cegterg:upda : 10.08s CPU 10.06s WALL ( 838 calls) cegterg:last : 3.87s CPU 3.86s WALL ( 225 calls) cdiaghg:chol : 3.64s CPU 3.74s WALL ( 1063 calls) cdiaghg:inve : 2.88s CPU 2.90s WALL ( 1063 calls) cdiaghg:para : 5.29s CPU 5.29s WALL ( 2126 calls) Called by h_psi: h_psi:vloc : 90.38s CPU 91.18s WALL ( 1078 calls) h_psi:vnl : 37.30s CPU 37.38s WALL ( 1078 calls) add_vuspsi : 19.75s CPU 19.77s WALL ( 1078 calls) General routines calbec : 24.28s CPU 24.36s WALL ( 1303 calls) fft : 0.55s CPU 0.56s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 102.00s CPU 102.84s WALL ( 481212 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 34.65s CPU 34.98s WALL ( 481816 calls) PWSCF : 5m 8.04s CPU 5m17.40s WALL This run was terminated on: 19:19: 0 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=