Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 9 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 333 333 88 18938 18938 2569 Max 334 334 89 18942 18942 2571 Sum 12009 12009 3173 681825 681825 92525 bravais-lattice index = 14 lattice parameter (alat) = 34.5234 a.u. unit-cell volume = 7054.3037 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 34.523404 celldm(2)= 0.396136 celldm(3)= 0.452460 celldm(4)= 0.291704 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 0.396136 0.000000 ) a(3) = ( 0.000000 0.131985 0.432782 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.524389 -0.769856 ) b(3) = ( 0.000000 0.000000 2.310630 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Fe 8.00 55.84500 Fe( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0659923 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2163912 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0659923 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2163912 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.7702101), wk = 0.0740741 k( 3) = ( 0.0000000 0.8414629 -0.2566188), wk = 0.0740741 k( 4) = ( 0.0000000 0.8414629 0.5135913), wk = 0.0740741 k( 5) = ( 0.0000000 0.8414629 -1.0268289), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.7702101), wk = 0.1481481 k( 8) = ( 0.3333333 0.8414629 -0.2566188), wk = 0.1481481 k( 9) = ( 0.3333333 0.8414629 0.5135913), wk = 0.1481481 k( 10) = ( 0.3333333 0.8414629 -1.0268289), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 681825 G-vectors FFT dimensions: ( 200, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.75 Mb ( 4778, 216) NL pseudopotentials 33.83 Mb ( 2389, 928) Each V/rho on FFT grid 0.73 Mb ( 48000) Each G-vector array 0.14 Mb ( 18941) G-vector shells 0.14 Mb ( 18339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 62.99 Mb ( 4778, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 6.12 Mb ( 928, 2, 216) Arrays for rho mixing 5.86 Mb ( 48000, 8) Initial potential from superposition of free atoms starting charge 179.84383, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 33.0 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 5.1 total cpu time spent up to now is 196.1 secs total energy = -936.77735167 Ry Harris-Foulkes estimate = -937.78040672 Ry estimated scf accuracy < 1.32317174 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 7.2 total cpu time spent up to now is 332.4 secs total energy = -931.25051121 Ry Harris-Foulkes estimate = -942.17377602 Ry estimated scf accuracy < 82.71447251 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 448.6 secs total energy = -937.58663091 Ry Harris-Foulkes estimate = -937.63654222 Ry estimated scf accuracy < 0.28463046 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.8 total cpu time spent up to now is 520.1 secs total energy = -937.59921844 Ry Harris-Foulkes estimate = -937.63297493 Ry estimated scf accuracy < 0.11260031 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 589.3 secs total energy = -937.61310289 Ry Harris-Foulkes estimate = -937.61787002 Ry estimated scf accuracy < 0.01718539 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 5.5 total cpu time spent up to now is 684.1 secs total energy = -937.61505344 Ry Harris-Foulkes estimate = -937.61722113 Ry estimated scf accuracy < 0.00743907 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 5.8 total cpu time spent up to now is 764.8 secs total energy = -937.61574621 Ry Harris-Foulkes estimate = -937.61719821 Ry estimated scf accuracy < 0.00540439 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 1.4 total cpu time spent up to now is 835.8 secs total energy = -937.61641944 Ry Harris-Foulkes estimate = -937.61645674 Ry estimated scf accuracy < 0.00008967 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 4.2 total cpu time spent up to now is 948.2 secs total energy = -937.61647150 Ry Harris-Foulkes estimate = -937.61649280 Ry estimated scf accuracy < 0.00007586 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1017.7 secs total energy = -937.61648075 Ry Harris-Foulkes estimate = -937.61648296 Ry estimated scf accuracy < 0.00000626 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 2.7 total cpu time spent up to now is 1104.2 secs total energy = -937.61648230 Ry Harris-Foulkes estimate = -937.61648324 Ry estimated scf accuracy < 0.00000294 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1173.3 secs total energy = -937.61648274 Ry Harris-Foulkes estimate = -937.61648282 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1265.3 secs total energy = -937.61648281 Ry Harris-Foulkes estimate = -937.61648284 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1338.4 secs total energy = -937.61648282 Ry Harris-Foulkes estimate = -937.61648284 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1408.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 85263 PWs) bands (ev): -16.6975 -16.6975 -16.6968 -16.6968 -16.6958 -16.6958 -16.6952 -16.6952 -9.2957 -9.2957 -9.2066 -9.2066 -9.1690 -9.1690 -8.9910 -8.9910 -8.8651 -8.8651 -8.8128 -8.8128 -8.7923 -8.7923 -8.7914 -8.7914 -8.7864 -8.7864 -8.7582 -8.7582 -8.7190 -8.7190 -8.7143 -8.7143 -8.7133 -8.7133 -8.6915 -8.6915 -8.6889 -8.6889 -8.6856 -8.6856 -5.4751 -5.4751 -5.4693 -5.4693 -5.4644 -5.4644 -5.4608 -5.4608 -4.0628 -4.0628 -4.0522 -4.0522 -4.0463 -4.0463 -4.0415 -4.0415 -4.0329 -4.0329 -4.0246 -4.0246 -4.0214 -4.0214 -4.0064 -4.0064 -0.9825 -0.9825 -0.9358 -0.9358 -0.8175 -0.8175 -0.7129 -0.7129 -0.2236 -0.2236 -0.1760 -0.1760 -0.1180 -0.1180 -0.0978 -0.0978 -0.0312 -0.0312 -0.0281 -0.0281 0.0977 0.0977 0.0983 0.0983 0.1911 0.1911 0.3589 0.3589 0.4621 0.4621 0.5659 0.5659 0.5950 0.5950 0.6996 0.6996 0.7292 0.7292 0.7719 0.7719 0.8275 0.8275 0.8541 0.8541 0.8633 0.8633 0.9046 0.9046 0.9407 0.9407 0.9529 0.9529 1.0349 1.0349 1.0599 1.0599 1.1161 1.1161 1.1817 1.1817 1.1878 1.1878 1.3072 1.3072 1.3871 1.3871 1.3947 1.3947 1.4687 1.4687 1.4698 1.4698 1.5697 1.5697 1.6217 1.6217 1.6747 1.6747 1.7221 1.7221 1.8791 1.8791 1.9334 1.9334 2.0571 2.0571 2.0985 2.0985 2.1496 2.1496 2.2219 2.2219 2.2353 2.2353 2.3331 2.3331 3.1391 3.1391 3.1471 3.1471 3.1788 3.1788 3.2465 3.2465 3.2610 3.2610 3.2893 3.2893 3.2898 3.2898 3.4026 3.4026 3.5178 3.5178 3.6016 3.6016 3.6250 3.6250 3.6676 3.6676 3.7061 3.7061 3.8292 3.8292 3.8360 3.8360 3.8455 3.8455 3.9959 3.9959 4.0027 4.0027 4.0706 4.0706 4.1428 4.1428 6.7646 6.7646 7.2586 7.2586 7.4574 7.4574 7.6336 7.6336 7.8234 7.8234 7.8521 7.8521 7.9005 7.9006 7.9082 7.9082 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.9658 0.0565 0.0565 0.0106 0.0106 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7702 ( 85268 PWs) bands (ev): -16.6969 -16.6969 -16.6965 -16.6965 -16.6960 -16.6960 -16.6957 -16.6957 -9.2249 -9.2249 -9.1587 -9.1587 -9.1335 -9.1335 -9.0634 -9.0634 -8.8914 -8.8914 -8.8795 -8.8795 -8.8354 -8.8354 -8.8266 -8.8266 -8.7735 -8.7735 -8.7373 -8.7373 -8.7191 -8.7191 -8.7169 -8.7169 -8.7065 -8.7065 -8.7010 -8.7010 -8.6911 -8.6911 -8.6690 -8.6690 -5.4643 -5.4643 -5.4611 -5.4611 -5.4575 -5.4575 -5.4562 -5.4562 -4.0419 -4.0419 -4.0364 -4.0364 -4.0339 -4.0339 -4.0316 -4.0316 -4.0188 -4.0188 -4.0146 -4.0146 -4.0094 -4.0094 -3.9977 -3.9977 -0.8264 -0.8264 -0.7492 -0.7492 -0.7037 -0.7037 -0.6345 -0.6345 -0.1759 -0.1759 -0.1656 -0.1656 -0.0864 -0.0864 -0.0707 -0.0707 0.0009 0.0009 0.0425 0.0425 0.0770 0.0770 0.1322 0.1322 0.1827 0.1827 0.2418 0.2418 0.3427 0.3427 0.4731 0.4731 0.6266 0.6266 0.6567 0.6567 0.7072 0.7072 0.7422 0.7422 0.7714 0.7714 0.8173 0.8173 0.8366 0.8366 0.8974 0.8974 0.9271 0.9271 0.9814 0.9814 1.0357 1.0357 1.0711 1.0711 1.1155 1.1155 1.1400 1.1400 1.2157 1.2157 1.2535 1.2535 1.3233 1.3233 1.3736 1.3736 1.4405 1.4405 1.4656 1.4656 1.5109 1.5109 1.5843 1.5843 1.6001 1.6001 1.6431 1.6431 1.8031 1.8031 1.8717 1.8717 1.9059 1.9059 1.9672 1.9672 2.0576 2.0576 2.1079 2.1079 2.1433 2.1433 2.2199 2.2199 3.1495 3.1495 3.1889 3.1889 3.1973 3.1973 3.2487 3.2487 3.2596 3.2596 3.2812 3.2812 3.3150 3.3150 3.3415 3.3415 3.5227 3.5227 3.5420 3.5420 3.5784 3.5784 3.6003 3.6003 3.6950 3.6950 3.7382 3.7382 3.7879 3.7879 3.8229 3.8229 3.8829 3.8829 3.9426 3.9426 3.9877 3.9877 4.0231 4.0231 7.4928 7.4928 7.6456 7.6456 7.7309 7.7309 7.9184 7.9184 7.9306 7.9306 8.1425 8.1425 8.1995 8.1995 8.2844 8.2845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9517 0.9517 0.8263 0.8263 0.2473 0.2473 0.0615 0.0615 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415-0.2566 ( 85224 PWs) bands (ev): -16.6971 -16.6971 -16.6967 -16.6967 -16.6955 -16.6955 -16.6952 -16.6952 -9.2165 -9.2165 -9.1328 -9.1328 -9.1290 -9.1290 -9.0051 -9.0051 -8.8885 -8.8885 -8.8756 -8.8756 -8.8581 -8.8581 -8.8051 -8.8051 -8.7937 -8.7937 -8.7670 -8.7670 -8.7656 -8.7656 -8.7145 -8.7145 -8.7137 -8.7137 -8.7006 -8.7006 -8.6912 -8.6912 -8.6814 -8.6814 -5.4719 -5.4719 -5.4649 -5.4649 -5.4599 -5.4599 -5.4512 -5.4512 -4.0658 -4.0658 -4.0524 -4.0524 -4.0433 -4.0433 -4.0350 -4.0350 -4.0182 -4.0182 -4.0157 -4.0157 -4.0038 -4.0038 -3.9974 -3.9974 -0.9007 -0.9007 -0.8832 -0.8832 -0.8358 -0.8358 -0.8161 -0.8161 -0.1934 -0.1934 -0.1569 -0.1569 -0.0947 -0.0947 -0.0673 -0.0673 -0.0192 -0.0192 0.0390 0.0390 0.0615 0.0615 0.1432 0.1432 0.1988 0.1988 0.2475 0.2475 0.3461 0.3461 0.4826 0.4826 0.5940 0.5940 0.6386 0.6386 0.7208 0.7208 0.7518 0.7518 0.7839 0.7839 0.8488 0.8488 0.8982 0.8982 0.9218 0.9218 0.9584 0.9584 1.0074 1.0074 1.0420 1.0420 1.0526 1.0526 1.1624 1.1624 1.1747 1.1747 1.2137 1.2137 1.3399 1.3399 1.3831 1.3831 1.4513 1.4513 1.4891 1.4891 1.5179 1.5179 1.5754 1.5754 1.5995 1.5995 1.6911 1.6911 1.8095 1.8095 1.9565 1.9565 1.9865 1.9865 2.0457 2.0457 2.1287 2.1287 2.1444 2.1444 2.2643 2.2643 2.3066 2.3066 2.3933 2.3933 3.1016 3.1016 3.1367 3.1367 3.1967 3.1967 3.2176 3.2176 3.2545 3.2545 3.2678 3.2678 3.3440 3.3440 3.4586 3.4586 3.5065 3.5065 3.5580 3.5580 3.5721 3.5721 3.6011 3.6011 3.7457 3.7457 3.7700 3.7700 3.8029 3.8029 3.8289 3.8289 3.8910 3.8910 3.9696 3.9696 4.0178 4.0178 4.0748 4.0748 7.3657 7.3657 7.4344 7.4344 7.5686 7.5686 7.5939 7.5939 7.6927 7.6927 7.7113 7.7113 7.8431 7.8431 7.8542 7.8542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9848 0.9848 0.5959 0.5959 0.3428 0.3428 0.0582 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415 0.5136 ( 85205 PWs) bands (ev): -16.6967 -16.6967 -16.6963 -16.6963 -16.6959 -16.6959 -16.6955 -16.6955 -9.1823 -9.1823 -9.1063 -9.1063 -9.0926 -9.0926 -8.9863 -8.9863 -8.8783 -8.8783 -8.8386 -8.8386 -8.8317 -8.8317 -8.8296 -8.8296 -8.8205 -8.8205 -8.8099 -8.8099 -8.7869 -8.7869 -8.7618 -8.7618 -8.7540 -8.7540 -8.7108 -8.7108 -8.7034 -8.7034 -8.6945 -8.6945 -5.4599 -5.4599 -5.4578 -5.4578 -5.4516 -5.4516 -5.4482 -5.4482 -4.0372 -4.0372 -4.0307 -4.0307 -4.0274 -4.0274 -4.0218 -4.0218 -4.0140 -4.0140 -4.0085 -4.0085 -4.0034 -4.0034 -3.9937 -3.9937 -0.8197 -0.8197 -0.7418 -0.7418 -0.6897 -0.6897 -0.6371 -0.6371 -0.1705 -0.1705 -0.1525 -0.1525 -0.1096 -0.1096 -0.0669 -0.0669 0.0009 0.0009 0.0326 0.0326 0.0949 0.0949 0.1338 0.1338 0.1784 0.1784 0.2162 0.2162 0.3213 0.3213 0.4448 0.4448 0.5909 0.5909 0.6534 0.6534 0.7015 0.7015 0.7571 0.7571 0.7856 0.7856 0.7986 0.7986 0.8631 0.8631 0.9365 0.9365 0.9546 0.9546 0.9730 0.9730 1.0251 1.0251 1.0738 1.0738 1.1006 1.1006 1.1714 1.1714 1.2062 1.2062 1.2533 1.2533 1.3193 1.3193 1.3669 1.3669 1.4423 1.4423 1.4965 1.4965 1.5641 1.5641 1.5958 1.5958 1.6333 1.6333 1.7061 1.7061 1.8766 1.8766 1.9457 1.9457 1.9934 1.9934 2.0346 2.0346 2.1159 2.1159 2.1655 2.1655 2.1952 2.1952 2.2810 2.2810 3.1231 3.1231 3.1861 3.1861 3.2076 3.2076 3.2222 3.2222 3.2384 3.2384 3.2665 3.2665 3.2843 3.2843 3.3294 3.3294 3.5287 3.5287 3.5564 3.5564 3.5607 3.5607 3.5914 3.5914 3.6866 3.6866 3.7174 3.7174 3.7314 3.7314 3.7714 3.7714 3.8003 3.8003 3.8640 3.8640 3.8821 3.8821 3.9428 3.9428 7.6845 7.6845 7.8040 7.8040 7.9096 7.9096 7.9739 7.9739 8.0134 8.0134 8.0870 8.0870 8.0951 8.0951 8.1306 8.1307 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9271 0.9271 0.6232 0.6232 0.5466 0.5466 0.1123 0.1123 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415-1.0268 ( 85240 PWs) bands (ev): -16.6965 -16.6965 -16.6965 -16.6965 -16.6957 -16.6957 -16.6957 -16.6957 -9.1180 -9.1180 -9.0826 -9.0826 -9.0748 -9.0748 -9.0529 -9.0529 -8.9568 -8.9568 -8.9337 -8.9337 -8.8749 -8.8749 -8.8307 -8.8307 -8.7815 -8.7815 -8.7732 -8.7732 -8.7665 -8.7665 -8.7364 -8.7364 -8.7204 -8.7204 -8.7117 -8.7117 -8.7058 -8.7058 -8.6659 -8.6659 -5.4624 -5.4624 -5.4574 -5.4574 -5.4499 -5.4499 -5.4476 -5.4476 -4.0429 -4.0429 -4.0342 -4.0342 -4.0305 -4.0305 -4.0202 -4.0202 -4.0105 -4.0105 -4.0052 -4.0052 -3.9962 -3.9962 -3.9927 -3.9927 -0.8088 -0.8088 -0.7707 -0.7707 -0.6939 -0.6939 -0.5907 -0.5907 -0.1743 -0.1743 -0.1193 -0.1193 -0.0891 -0.0891 -0.0283 -0.0283 0.0140 0.0140 0.0679 0.0679 0.0914 0.0914 0.1440 0.1440 0.1532 0.1532 0.1862 0.1862 0.2577 0.2577 0.3377 0.3377 0.6130 0.6130 0.6417 0.6417 0.6690 0.6690 0.7396 0.7396 0.7750 0.7750 0.8091 0.8091 0.8741 0.8741 0.9052 0.9052 0.9616 0.9616 0.9855 0.9855 1.0336 1.0336 1.0780 1.0780 1.1563 1.1563 1.1951 1.1951 1.2178 1.2178 1.2484 1.2484 1.3263 1.3263 1.3829 1.3829 1.4403 1.4403 1.4777 1.4777 1.5254 1.5254 1.5780 1.5780 1.6115 1.6115 1.6812 1.6812 1.8697 1.8697 1.9061 1.9061 2.0057 2.0057 2.0369 2.0369 2.1377 2.1377 2.1621 2.1621 2.2231 2.2231 2.2842 2.2842 3.1305 3.1305 3.1901 3.1901 3.2039 3.2039 3.2228 3.2228 3.2418 3.2418 3.2625 3.2625 3.3103 3.3103 3.3191 3.3191 3.5245 3.5245 3.5470 3.5470 3.5785 3.5785 3.6053 3.6053 3.6826 3.6826 3.7081 3.7081 3.7460 3.7460 3.7907 3.7907 3.8295 3.8295 3.8503 3.8503 3.8987 3.8987 3.9204 3.9204 7.6408 7.6408 7.7214 7.7214 7.7820 7.7820 7.8765 7.8765 7.9346 7.9346 8.1222 8.1222 8.2152 8.2155 8.2158 8.2160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9453 0.9453 0.7679 0.7679 0.2465 0.2465 0.0435 0.0435 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 85256 PWs) bands (ev): -16.6973 -16.6973 -16.6970 -16.6970 -16.6956 -16.6956 -16.6953 -16.6953 -9.2836 -9.2836 -9.2485 -9.2485 -9.1112 -9.1112 -9.0348 -9.0348 -8.8403 -8.8403 -8.8181 -8.8181 -8.7923 -8.7923 -8.7922 -8.7922 -8.7796 -8.7796 -8.7647 -8.7647 -8.7215 -8.7215 -8.7207 -8.7207 -8.7046 -8.7046 -8.6963 -8.6963 -8.6869 -8.6869 -8.6858 -8.6858 -5.4739 -5.4739 -5.4712 -5.4712 -5.4630 -5.4630 -5.4614 -5.4614 -4.0603 -4.0603 -4.0550 -4.0550 -4.0455 -4.0455 -4.0431 -4.0431 -4.0316 -4.0316 -4.0285 -4.0285 -4.0152 -4.0152 -4.0088 -4.0088 -0.9729 -0.9729 -0.9506 -0.9506 -0.7884 -0.7884 -0.7372 -0.7372 -0.2094 -0.2094 -0.1845 -0.1845 -0.1175 -0.1175 -0.1076 -0.1076 -0.0265 -0.0265 -0.0215 -0.0215 0.0970 0.0970 0.1018 0.1018 0.2098 0.2098 0.2812 0.2812 0.5100 0.5100 0.5460 0.5460 0.6185 0.6185 0.6688 0.6688 0.7502 0.7502 0.7639 0.7639 0.8327 0.8327 0.8446 0.8446 0.8841 0.8841 0.9002 0.9002 0.9316 0.9316 0.9882 0.9882 1.0143 1.0143 1.0589 1.0589 1.1106 1.1106 1.1369 1.1369 1.2605 1.2605 1.3085 1.3085 1.3804 1.3804 1.3872 1.3872 1.4530 1.4530 1.4694 1.4694 1.5883 1.5883 1.6214 1.6214 1.6802 1.6802 1.7078 1.7078 1.8917 1.8917 1.9187 1.9187 2.0690 2.0690 2.0976 2.0976 2.1496 2.1496 2.1853 2.1853 2.2765 2.2765 2.3173 2.3173 3.1470 3.1470 3.1541 3.1541 3.1723 3.1723 3.2045 3.2045 3.2741 3.2741 3.2839 3.2839 3.3372 3.3372 3.3840 3.3840 3.5329 3.5329 3.5701 3.5701 3.6543 3.6543 3.6858 3.6858 3.6967 3.6967 3.7563 3.7563 3.8585 3.8585 3.8969 3.8969 3.9557 3.9557 4.0199 4.0199 4.0741 4.0741 4.1200 4.1200 6.9226 6.9226 7.2782 7.2782 7.3267 7.3267 7.4971 7.4971 7.7751 7.7751 7.8026 7.8026 7.8382 7.8382 7.8869 7.8869 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9030 0.9030 0.3775 0.3775 0.0012 0.0012 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.7702 ( 85291 PWs) bands (ev): -16.6968 -16.6968 -16.6966 -16.6966 -16.6959 -16.6959 -16.6957 -16.6957 -9.2155 -9.2155 -9.1887 -9.1887 -9.1011 -9.1011 -9.0723 -9.0723 -8.8946 -8.8946 -8.8717 -8.8717 -8.8563 -8.8563 -8.8260 -8.8260 -8.7542 -8.7542 -8.7354 -8.7354 -8.7244 -8.7244 -8.7197 -8.7197 -8.7044 -8.7044 -8.6974 -8.6974 -8.6905 -8.6905 -8.6754 -8.6754 -5.4636 -5.4636 -5.4620 -5.4620 -5.4571 -5.4571 -5.4564 -5.4564 -4.0403 -4.0403 -4.0371 -4.0371 -4.0343 -4.0343 -4.0326 -4.0326 -4.0185 -4.0185 -4.0168 -4.0168 -4.0052 -4.0052 -3.9997 -3.9997 -0.8138 -0.8138 -0.7785 -0.7785 -0.6749 -0.6749 -0.6448 -0.6448 -0.1727 -0.1727 -0.1666 -0.1666 -0.0918 -0.0918 -0.0670 -0.0670 0.0072 0.0072 0.0282 0.0282 0.0954 0.0954 0.1282 0.1282 0.1784 0.1784 0.2034 0.2034 0.3948 0.3948 0.4519 0.4519 0.6267 0.6267 0.6529 0.6529 0.7072 0.7072 0.7355 0.7355 0.7971 0.7971 0.8243 0.8243 0.8455 0.8455 0.8970 0.8970 0.9146 0.9146 0.9701 0.9701 1.0301 1.0301 1.0620 1.0620 1.1084 1.1084 1.1666 1.1666 1.2188 1.2188 1.2548 1.2548 1.3198 1.3198 1.3808 1.3808 1.4335 1.4335 1.4618 1.4618 1.4962 1.4962 1.5804 1.5804 1.5969 1.5969 1.6399 1.6399 1.8200 1.8200 1.8584 1.8584 1.9140 1.9140 1.9915 1.9915 2.0440 2.0440 2.1029 2.1029 2.1571 2.1571 2.2075 2.2075 3.1556 3.1556 3.1707 3.1707 3.2169 3.2169 3.2423 3.2423 3.2660 3.2660 3.2768 3.2768 3.3232 3.3232 3.3369 3.3369 3.5267 3.5267 3.5378 3.5378 3.5800 3.5800 3.5954 3.5954 3.6983 3.6983 3.7263 3.7263 3.7871 3.7871 3.8378 3.8378 3.8759 3.8759 3.9246 3.9246 4.0041 4.0041 4.0232 4.0232 7.5677 7.5677 7.7008 7.7008 7.7440 7.7440 7.7732 7.7732 7.9758 7.9758 8.1263 8.1263 8.1494 8.1494 8.2443 8.2444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9361 0.9361 0.8669 0.8669 0.2261 0.2261 0.0863 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415-0.2566 ( 85237 PWs) bands (ev): -16.6970 -16.6970 -16.6968 -16.6968 -16.6954 -16.6954 -16.6953 -16.6953 -9.2065 -9.2065 -9.1769 -9.1769 -9.0758 -9.0758 -9.0264 -9.0264 -8.8840 -8.8840 -8.8771 -8.8771 -8.8525 -8.8525 -8.8324 -8.8324 -8.7744 -8.7744 -8.7690 -8.7690 -8.7520 -8.7520 -8.7261 -8.7261 -8.7102 -8.7102 -8.7047 -8.7047 -8.6874 -8.6874 -8.6829 -8.6829 -5.4708 -5.4708 -5.4673 -5.4673 -5.4581 -5.4581 -5.4516 -5.4516 -4.0640 -4.0640 -4.0580 -4.0580 -4.0389 -4.0389 -4.0331 -4.0331 -4.0212 -4.0212 -4.0158 -4.0158 -4.0028 -4.0028 -3.9978 -3.9978 -0.8958 -0.8958 -0.8866 -0.8866 -0.8291 -0.8291 -0.8188 -0.8188 -0.1971 -0.1971 -0.1645 -0.1645 -0.0882 -0.0882 -0.0729 -0.0729 -0.0079 -0.0079 0.0218 0.0218 0.0703 0.0703 0.1370 0.1370 0.1990 0.1990 0.2153 0.2153 0.4049 0.4049 0.4648 0.4648 0.5765 0.5765 0.6346 0.6346 0.7375 0.7375 0.7530 0.7530 0.8093 0.8093 0.8593 0.8593 0.8845 0.8845 0.9067 0.9067 0.9569 0.9569 1.0046 1.0046 1.0334 1.0334 1.0790 1.0790 1.1402 1.1402 1.1727 1.1727 1.2336 1.2336 1.3019 1.3019 1.4006 1.4006 1.4308 1.4308 1.5020 1.5020 1.5232 1.5232 1.5818 1.5818 1.6081 1.6081 1.7078 1.7078 1.7904 1.7904 1.9642 1.9642 1.9809 1.9809 2.0683 2.0683 2.1079 2.1079 2.1377 2.1377 2.2611 2.2611 2.3249 2.3249 2.3804 2.3804 3.1131 3.1131 3.1454 3.1454 3.1672 3.1672 3.2063 3.2063 3.2529 3.2529 3.2757 3.2757 3.3849 3.3849 3.4376 3.4376 3.5157 3.5157 3.5432 3.5432 3.5776 3.5776 3.5923 3.5923 3.7517 3.7517 3.7673 3.7673 3.8046 3.8046 3.8199 3.8199 3.9074 3.9074 3.9454 3.9454 4.0349 4.0349 4.0622 4.0622 7.4071 7.4071 7.4590 7.4590 7.5348 7.5349 7.5649 7.5649 7.7254 7.7254 7.7782 7.7782 7.8555 7.8556 7.9278 7.9279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9705 0.9705 0.8137 0.8137 0.2581 0.2581 0.1058 0.1058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415 0.5136 ( 85213 PWs) bands (ev): -16.6966 -16.6966 -16.6964 -16.6964 -16.6957 -16.6957 -16.6956 -16.6956 -9.1725 -9.1725 -9.1441 -9.1441 -9.0472 -9.0472 -9.0036 -9.0036 -8.8730 -8.8730 -8.8542 -8.8542 -8.8320 -8.8320 -8.8284 -8.8284 -8.8213 -8.8213 -8.8068 -8.8068 -8.7822 -8.7822 -8.7713 -8.7713 -8.7330 -8.7330 -8.7104 -8.7104 -8.7054 -8.7054 -8.7022 -8.7022 -5.4599 -5.4599 -5.4575 -5.4575 -5.4520 -5.4520 -5.4480 -5.4480 -4.0355 -4.0355 -4.0320 -4.0320 -4.0273 -4.0273 -4.0246 -4.0246 -4.0129 -4.0129 -4.0071 -4.0071 -4.0021 -4.0021 -3.9953 -3.9953 -0.8061 -0.8061 -0.7690 -0.7690 -0.6667 -0.6667 -0.6433 -0.6433 -0.1699 -0.1699 -0.1583 -0.1583 -0.1033 -0.1033 -0.0757 -0.0757 -0.0040 -0.0040 0.0158 0.0158 0.1081 0.1081 0.1328 0.1328 0.1835 0.1835 0.2125 0.2125 0.3599 0.3599 0.4261 0.4261 0.5971 0.5971 0.6332 0.6332 0.7159 0.7159 0.7504 0.7504 0.7964 0.7964 0.8212 0.8212 0.8563 0.8563 0.8943 0.8943 0.9503 0.9503 0.9789 0.9789 1.0260 1.0260 1.0631 1.0631 1.1328 1.1328 1.1657 1.1657 1.2349 1.2349 1.2539 1.2539 1.3008 1.3008 1.3343 1.3343 1.4424 1.4424 1.5006 1.5006 1.5598 1.5598 1.5975 1.5975 1.6466 1.6466 1.7032 1.7032 1.8894 1.8894 1.9277 1.9277 2.0012 2.0012 2.0452 2.0452 2.1240 2.1240 2.1532 2.1532 2.2115 2.2115 2.2613 2.2613 3.1332 3.1332 3.1643 3.1643 3.2125 3.2125 3.2204 3.2204 3.2472 3.2472 3.2594 3.2594 3.3009 3.3009 3.3236 3.3236 3.5306 3.5306 3.5518 3.5518 3.5691 3.5691 3.5864 3.5864 3.6817 3.6817 3.6996 3.6996 3.7484 3.7484 3.7801 3.7801 3.8094 3.8094 3.8435 3.8435 3.9002 3.9002 3.9288 3.9288 7.7512 7.7512 7.8474 7.8474 7.9030 7.9030 7.9429 7.9429 7.9853 7.9853 8.0627 8.0627 8.0870 8.0870 8.1599 8.1605 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9169 0.9169 0.6989 0.6989 0.3935 0.3935 0.1544 0.1544 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8415-1.0268 ( 85230 PWs) bands (ev): -16.6965 -16.6965 -16.6965 -16.6965 -16.6957 -16.6957 -16.6957 -16.6957 -9.1126 -9.1126 -9.0979 -9.0979 -9.0639 -9.0639 -9.0552 -9.0552 -8.9502 -8.9502 -8.9369 -8.9369 -8.8678 -8.8678 -8.8449 -8.8449 -8.7764 -8.7764 -8.7726 -8.7726 -8.7641 -8.7641 -8.7467 -8.7467 -8.7228 -8.7228 -8.7110 -8.7110 -8.6905 -8.6905 -8.6725 -8.6725 -5.4624 -5.4624 -5.4575 -5.4575 -5.4499 -5.4499 -5.4476 -5.4476 -4.0432 -4.0432 -4.0363 -4.0363 -4.0280 -4.0280 -4.0169 -4.0169 -4.0131 -4.0131 -4.0048 -4.0048 -4.0001 -4.0001 -3.9899 -3.9899 -0.8023 -0.8023 -0.7851 -0.7851 -0.6639 -0.6639 -0.6132 -0.6132 -0.1696 -0.1696 -0.1313 -0.1313 -0.0798 -0.0798 -0.0485 -0.0485 0.0321 0.0321 0.0632 0.0632 0.0978 0.0978 0.1206 0.1206 0.1590 0.1590 0.1980 0.1980 0.2751 0.2751 0.3257 0.3257 0.6076 0.6076 0.6183 0.6183 0.7119 0.7119 0.7439 0.7439 0.7785 0.7785 0.8151 0.8151 0.8587 0.8587 0.8925 0.8925 0.9569 0.9569 0.9813 0.9813 1.0457 1.0457 1.0822 1.0822 1.1580 1.1580 1.1780 1.1780 1.2287 1.2287 1.2480 1.2480 1.3247 1.3247 1.3715 1.3715 1.4449 1.4449 1.4831 1.4831 1.5271 1.5271 1.5574 1.5574 1.6228 1.6228 1.6814 1.6814 1.8827 1.8827 1.9074 1.9074 1.9999 1.9999 2.0417 2.0417 2.1180 2.1180 2.1600 2.1600 2.2475 2.2475 2.2761 2.2761 3.1405 3.1405 3.1719 3.1719 3.2012 3.2012 3.2088 3.2088 3.2655 3.2655 3.2735 3.2735 3.3035 3.3035 3.3198 3.3198 3.5304 3.5304 3.5437 3.5437 3.5801 3.5801 3.5962 3.5962 3.6895 3.6895 3.7102 3.7102 3.7425 3.7425 3.7733 3.7733 3.8448 3.8448 3.8684 3.8684 3.8879 3.8879 3.9094 3.9094 7.6764 7.6764 7.7163 7.7163 7.8547 7.8547 7.8859 7.8859 7.9503 7.9503 8.1089 8.1089 8.1479 8.1479 8.2096 8.2097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9179 0.9179 0.8084 0.8084 0.2250 0.2250 0.0815 0.0815 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5633 ev ! total energy = -937.61648283 Ry Harris-Foulkes estimate = -937.61648283 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.42270202 Ry hartree contribution = 165.01979234 Ry xc contribution = -400.20147565 Ry ewald contribution = -545.00900436 Ry smearing contrib. (-TS) = -0.00309316 Ry convergence has been achieved in 15 iterations Writing output data file CsFeI4.save init_run : 37.37s CPU 30.47s WALL ( 1 calls) electrons : 1772.84s CPU 1375.41s WALL ( 1 calls) Called by init_run: wfcinit : 31.10s CPU 24.93s WALL ( 1 calls) potinit : 1.09s CPU 1.00s WALL ( 1 calls) Called by electrons: c_bands : 1281.23s CPU 1102.02s WALL ( 16 calls) sum_band : 457.54s CPU 247.11s WALL ( 16 calls) v_of_rho : 1.58s CPU 0.84s WALL ( 16 calls) v_h : 0.12s CPU 0.07s WALL ( 16 calls) v_xc : 1.45s CPU 0.77s WALL ( 16 calls) newd : 31.77s CPU 25.02s WALL ( 16 calls) mix_rho : 1.67s CPU 0.90s WALL ( 16 calls) Called by c_bands: init_us_2 : 17.10s CPU 9.02s WALL ( 330 calls) cegterg : 1108.93s CPU 974.97s WALL ( 160 calls) Called by sum_band: sum_band:bec : 13.99s CPU 7.68s WALL ( 160 calls) addusdens : 21.23s CPU 14.05s WALL ( 16 calls) Called by *egterg: h_psi : 761.34s CPU 614.60s WALL ( 685 calls) s_psi : 116.91s CPU 116.78s WALL ( 685 calls) g_psi : 2.56s CPU 2.60s WALL ( 515 calls) cdiaghg : 62.79s CPU 63.70s WALL ( 665 calls) cegterg:over : 70.28s CPU 70.20s WALL ( 515 calls) cegterg:upda : 64.02s CPU 67.86s WALL ( 515 calls) cegterg:last : 24.12s CPU 24.19s WALL ( 160 calls) cdiaghg:chol : 4.20s CPU 4.33s WALL ( 665 calls) cdiaghg:inve : 3.18s CPU 3.26s WALL ( 665 calls) cdiaghg:para : 6.23s CPU 6.30s WALL ( 1330 calls) Called by h_psi: h_psi:vloc : 519.32s CPU 372.65s WALL ( 685 calls) h_psi:vnl : 237.34s CPU 237.38s WALL ( 685 calls) add_vuspsi : 119.28s CPU 119.37s WALL ( 685 calls) General routines calbec : 230.94s CPU 184.44s WALL ( 845 calls) fft : 2.32s CPU 1.26s WALL ( 306 calls) fftw : 723.97s CPU 460.01s WALL ( 419580 calls) Parallel routines fft_scatter : 163.12s CPU 133.15s WALL ( 419886 calls) PWSCF : 30m34.70s CPU 24m19.86s WALL This run was terminated on: 0:56:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=