Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:50 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 60 26 7 4522 1326 199 Max 61 27 8 4531 1345 210 Sum 2173 955 271 162833 48057 7257 bravais-lattice index = 14 lattice parameter (alat) = 8.5227 a.u. unit-cell volume = 1070.3251 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 8.522664 celldm(2)= 1.000000 celldm(3)= 1.996452 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.996452 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500888 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 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 ) ( -0.9982262 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9982262 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9982262 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9982262 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 0.9982262 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 0.9982262 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9982262 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9982262 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9982262 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9982262 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9982262 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9982262 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1669628), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1669628), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1669628), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1669628), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1669628), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1669628), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1669628), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1669628), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 162833 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 48057 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 340, 108) NL pseudopotentials 0.71 Mb ( 170, 272) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4525) G-vector shells 0.02 Mb ( 2060) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 340, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.90 Mb ( 272, 2, 108) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 89.98898, renormalised to 90.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 17.5 secs total energy = -753.81164414 Ry Harris-Foulkes estimate = -754.25912467 Ry estimated scf accuracy < 0.64993481 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 4.0 total cpu time spent up to now is 25.8 secs total energy = -753.81631357 Ry Harris-Foulkes estimate = -754.48894464 Ry estimated scf accuracy < 1.58746704 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 3.6 total cpu time spent up to now is 32.6 secs total energy = -754.09476810 Ry Harris-Foulkes estimate = -754.10212284 Ry estimated scf accuracy < 0.01529276 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.70E-05, avg # of iterations = 8.0 total cpu time spent up to now is 43.4 secs total energy = -754.10844192 Ry Harris-Foulkes estimate = -754.11075004 Ry estimated scf accuracy < 0.00491205 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 5.6 total cpu time spent up to now is 50.5 secs total energy = -754.10911449 Ry Harris-Foulkes estimate = -754.10926478 Ry estimated scf accuracy < 0.00033735 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 3.5 total cpu time spent up to now is 57.2 secs total energy = -754.10919779 Ry Harris-Foulkes estimate = -754.10921428 Ry estimated scf accuracy < 0.00003486 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.1 total cpu time spent up to now is 64.1 secs total energy = -754.10920936 Ry Harris-Foulkes estimate = -754.10921180 Ry estimated scf accuracy < 0.00000553 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 69.9 secs total energy = -754.10921066 Ry Harris-Foulkes estimate = -754.10921068 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 4.1 total cpu time spent up to now is 79.5 secs total energy = -754.10921072 Ry Harris-Foulkes estimate = -754.10921073 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.1 total cpu time spent up to now is 84.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6037 PWs) bands (ev): -27.5164 -27.5164 -27.5153 -27.5153 -8.5673 -8.5673 -8.5584 -8.5584 -7.4037 -7.4037 -7.3928 -7.3928 -7.3805 -7.3805 -7.3573 -7.3573 -7.1490 -7.1490 -7.1388 -7.1388 -7.1247 -7.1247 -7.1084 -7.1084 -6.3715 -6.3715 -6.3671 -6.3671 -6.3467 -6.3467 -6.3336 -6.3336 -6.3249 -6.3249 -6.3178 -6.3178 4.3952 4.3952 5.2489 5.2489 9.0130 9.0130 9.1803 9.1803 9.3697 9.3697 9.4826 9.4826 9.6683 9.6683 9.8824 9.8824 9.9594 9.9594 9.9839 9.9839 10.2426 10.2426 10.2794 10.2794 10.3983 10.3983 10.8851 10.8851 11.3142 11.3142 11.5735 11.5735 11.6660 11.6660 12.0887 12.0887 12.4284 12.4284 12.4972 12.4972 12.9690 12.9690 13.2409 13.2409 13.4587 13.4587 14.0499 14.0499 15.4894 15.4894 15.5881 15.5881 16.0539 16.0539 16.0940 16.0940 16.2965 16.2965 16.4381 16.4381 17.0537 17.0537 17.1890 17.1890 17.3513 17.3513 17.4346 17.4346 18.1417 18.1417 18.1942 18.1943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1670 ( 6038 PWs) bands (ev): -27.5161 -27.5161 -27.5155 -27.5155 -8.5652 -8.5652 -8.5607 -8.5607 -7.4008 -7.4008 -7.3953 -7.3953 -7.3750 -7.3750 -7.3635 -7.3635 -7.1468 -7.1468 -7.1417 -7.1417 -7.1203 -7.1203 -7.1122 -7.1122 -6.3703 -6.3703 -6.3682 -6.3682 -6.3434 -6.3434 -6.3369 -6.3369 -6.3232 -6.3232 -6.3196 -6.3196 4.5752 4.5752 4.9936 4.9936 9.2163 9.2163 9.3090 9.3090 9.3553 9.3553 9.5936 9.5936 9.5972 9.5972 9.9830 9.9830 10.0326 10.0326 10.1200 10.1200 10.1705 10.1705 10.1915 10.1915 10.2003 10.2003 10.6780 10.6780 11.5947 11.5947 11.6280 11.6280 11.6659 11.6659 11.9766 11.9766 12.4529 12.4529 12.6439 12.6439 12.6694 12.6694 13.0183 13.0183 13.2595 13.2595 13.2752 13.2752 15.8523 15.8523 16.1271 16.1271 16.1469 16.1469 16.2372 16.2372 16.2443 16.2443 16.5157 16.5157 16.9812 16.9812 17.4044 17.4044 17.5314 17.5314 17.5378 17.5378 17.9500 17.9500 18.7534 18.7534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 6032 PWs) bands (ev): -27.5159 -27.5159 -27.5149 -27.5149 -8.5684 -8.5684 -8.5620 -8.5620 -7.4038 -7.4038 -7.3963 -7.3963 -7.3787 -7.3787 -7.3611 -7.3611 -7.1523 -7.1523 -7.1363 -7.1363 -7.1278 -7.1278 -7.1151 -7.1151 -6.3706 -6.3706 -6.3664 -6.3664 -6.3456 -6.3456 -6.3357 -6.3357 -6.3234 -6.3234 -6.3177 -6.3177 4.6223 4.6223 5.3683 5.3683 9.0249 9.0249 9.2319 9.2319 9.2522 9.2522 9.5242 9.5242 9.6323 9.6323 9.8255 9.8255 10.0218 10.0218 10.1200 10.1200 10.2987 10.2987 10.3721 10.3721 10.5834 10.5834 10.9395 10.9395 11.2818 11.2818 11.5133 11.5133 11.7055 11.7055 12.0715 12.0715 12.3884 12.3884 12.4245 12.4245 12.8141 12.8141 13.1438 13.1438 13.3840 13.3840 14.2039 14.2039 14.4025 14.4025 15.1569 15.1569 15.4737 15.4737 15.7119 15.7119 15.8267 15.8267 16.2014 16.2014 16.9772 16.9772 17.0269 17.0269 17.4525 17.4525 17.8484 17.8484 18.1703 18.1703 18.4933 18.4933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1670 ( 6027 PWs) bands (ev): -27.5157 -27.5157 -27.5151 -27.5151 -8.5668 -8.5668 -8.5636 -8.5636 -7.4020 -7.4020 -7.3983 -7.3983 -7.3742 -7.3742 -7.3656 -7.3656 -7.1484 -7.1484 -7.1404 -7.1404 -7.1245 -7.1245 -7.1182 -7.1182 -6.3696 -6.3696 -6.3675 -6.3675 -6.3431 -6.3431 -6.3381 -6.3381 -6.3220 -6.3220 -6.3192 -6.3192 4.7850 4.7850 5.1531 5.1531 9.0832 9.0832 9.1553 9.1553 9.4399 9.4399 9.5669 9.5669 9.6762 9.6762 9.9307 9.9307 9.9770 9.9770 10.1291 10.1291 10.2207 10.2207 10.3772 10.3772 10.5381 10.5381 10.8903 10.8903 11.4864 11.4864 11.6308 11.6308 11.6881 11.6881 11.9690 11.9690 12.3804 12.3804 12.4752 12.4752 12.5762 12.5762 12.9086 12.9086 13.2555 13.2555 13.4226 13.4226 14.6587 14.6587 15.1672 15.1672 15.4531 15.4531 15.8545 15.8545 16.0118 16.0118 16.4666 16.4666 16.9505 16.9505 17.3514 17.3514 17.7776 17.7776 17.8857 17.8857 18.3889 18.3889 18.8730 18.8730 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 0.0661 0.0661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 6006 PWs) bands (ev): -27.5148 -27.5148 -27.5141 -27.5141 -8.5716 -8.5716 -8.5691 -8.5691 -7.4072 -7.4072 -7.4066 -7.4066 -7.3733 -7.3733 -7.3680 -7.3680 -7.1577 -7.1577 -7.1425 -7.1425 -7.1289 -7.1289 -7.1232 -7.1232 -6.3693 -6.3693 -6.3644 -6.3644 -6.3443 -6.3443 -6.3405 -6.3405 -6.3201 -6.3201 -6.3163 -6.3163 5.2326 5.2326 5.7071 5.7071 8.5218 8.5218 9.1190 9.1190 9.3993 9.3993 9.6438 9.6438 9.7833 9.7833 9.9305 9.9305 10.1617 10.1617 10.2911 10.2911 10.3853 10.3853 10.5872 10.5872 11.0352 11.0352 11.0417 11.0417 11.2766 11.2766 11.5864 11.5864 11.7020 11.7020 12.0106 12.0106 12.1845 12.1845 12.2840 12.2840 12.3941 12.3941 12.8000 12.8000 13.0290 13.0290 13.2078 13.2078 14.0914 14.0914 14.3442 14.3442 14.4787 14.4787 15.0230 15.0230 15.6559 15.6559 15.8304 15.8304 16.4673 16.4673 17.1874 17.1874 17.7409 17.7409 17.9165 17.9165 18.4644 18.4644 18.8160 18.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1670 ( 6021 PWs) bands (ev): -27.5147 -27.5147 -27.5143 -27.5143 -8.5710 -8.5710 -8.5698 -8.5698 -7.4070 -7.4070 -7.4048 -7.4048 -7.3740 -7.3740 -7.3702 -7.3702 -7.1528 -7.1528 -7.1443 -7.1443 -7.1292 -7.1292 -7.1253 -7.1253 -6.3680 -6.3680 -6.3656 -6.3656 -6.3430 -6.3430 -6.3410 -6.3410 -6.3196 -6.3196 -6.3177 -6.3177 5.3457 5.3457 5.5824 5.5824 8.6357 8.6357 8.9107 8.9107 9.5609 9.5609 9.7227 9.7227 9.8046 9.8046 9.9309 9.9309 10.0449 10.0449 10.3125 10.3125 10.3320 10.3320 10.5053 10.5053 11.1005 11.1005 11.1699 11.1699 11.3753 11.3753 11.6320 11.6320 11.6979 11.6979 11.9439 11.9439 12.1169 12.1169 12.2376 12.2376 12.4104 12.4104 12.7613 12.7613 13.1224 13.1224 13.2031 13.2031 13.6725 13.6725 13.9449 13.9449 14.6492 14.6492 14.9120 14.9120 15.4645 15.4645 15.8407 15.8407 17.1561 17.1561 17.7167 17.7167 17.8305 17.8305 17.9275 17.9275 18.2479 18.2479 18.7222 18.7222 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 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 6022 PWs) bands (ev): -27.5139 -27.5139 -27.5135 -27.5135 -8.5770 -8.5770 -8.5721 -8.5721 -7.4184 -7.4184 -7.4118 -7.4118 -7.3750 -7.3750 -7.3640 -7.3640 -7.1666 -7.1666 -7.1451 -7.1451 -7.1371 -7.1371 -7.1177 -7.1177 -6.3687 -6.3687 -6.3623 -6.3623 -6.3450 -6.3450 -6.3432 -6.3432 -6.3205 -6.3205 -6.3113 -6.3113 5.9233 5.9233 6.1096 6.1096 8.0148 8.0148 8.6519 8.6519 9.5128 9.5128 9.8340 9.8340 9.9827 9.9827 10.1996 10.1996 10.3447 10.3447 10.4157 10.4157 10.4683 10.4683 10.6436 10.6436 11.0992 11.0992 11.1697 11.1697 11.2825 11.2825 11.5402 11.5402 11.6255 11.6255 11.9128 11.9128 12.0331 12.0331 12.2796 12.2796 12.3472 12.3472 12.5101 12.5101 12.7837 12.7837 13.0092 13.0092 13.2655 13.2655 13.7238 13.7238 14.0714 14.0714 14.2832 14.2832 15.6341 15.6341 15.8843 15.8843 16.4180 16.4180 17.1044 17.1044 17.7223 17.7223 18.1390 18.1390 18.2132 18.2132 18.3560 18.3560 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 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1670 ( 5997 PWs) bands (ev): -27.5138 -27.5138 -27.5136 -27.5136 -8.5758 -8.5758 -8.5733 -8.5733 -7.4135 -7.4135 -7.4095 -7.4095 -7.3774 -7.3774 -7.3714 -7.3714 -7.1599 -7.1599 -7.1492 -7.1492 -7.1324 -7.1324 -7.1226 -7.1226 -6.3669 -6.3669 -6.3637 -6.3637 -6.3438 -6.3438 -6.3429 -6.3429 -6.3192 -6.3192 -6.3145 -6.3145 5.9700 5.9700 6.0629 6.0629 8.1769 8.1769 8.4980 8.4980 9.6727 9.6727 9.8572 9.8572 10.0128 10.0128 10.1295 10.1295 10.2289 10.2289 10.4249 10.4249 10.4909 10.4909 10.6645 10.6645 10.9069 10.9069 11.0487 11.0487 11.4613 11.4613 11.5244 11.5244 11.6646 11.6646 11.8100 11.8100 11.9801 11.9801 12.1418 12.1418 12.3846 12.3846 12.6064 12.6064 12.9061 12.9061 13.0489 13.0489 13.2601 13.2601 13.7365 13.7365 14.0995 14.0995 14.2155 14.2155 15.2480 15.2480 15.4243 15.4243 17.3658 17.3658 17.7303 17.7303 17.9790 17.9790 18.0894 18.0894 18.2518 18.2519 18.4935 18.4936 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 6031 PWs) bands (ev): -27.5151 -27.5151 -27.5143 -27.5143 -8.5703 -8.5703 -8.5675 -8.5675 -7.4058 -7.4058 -7.4027 -7.4027 -7.3750 -7.3750 -7.3674 -7.3674 -7.1560 -7.1560 -7.1373 -7.1373 -7.1299 -7.1299 -7.1234 -7.1234 -6.3695 -6.3695 -6.3651 -6.3651 -6.3445 -6.3445 -6.3388 -6.3388 -6.3200 -6.3200 -6.3182 -6.3182 5.0416 5.0416 5.6007 5.6007 8.7589 8.7589 9.1384 9.1384 9.3057 9.3057 9.5653 9.5653 9.7932 9.7932 9.9579 9.9579 10.0095 10.0095 10.2363 10.2363 10.3698 10.3698 10.5820 10.5820 10.8780 10.8780 11.0138 11.0138 11.2572 11.2572 11.5902 11.5902 11.7450 11.7450 11.9759 11.9759 12.2238 12.2238 12.3529 12.3529 12.5645 12.5645 12.9912 12.9912 13.1764 13.1764 13.4193 13.4193 13.8136 13.8136 14.5767 14.5767 14.7554 14.7554 14.9328 14.9328 15.8391 15.8391 16.2915 16.2915 16.8313 16.8313 17.1442 17.1442 17.6940 17.6940 17.9150 17.9150 18.3566 18.3566 18.4485 18.4485 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 0.9671 0.9671 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 k = 0.1429 0.2474 0.1670 ( 6023 PWs) bands (ev): -27.5149 -27.5149 -27.5145 -27.5145 -8.5698 -8.5698 -8.5682 -8.5682 -7.4072 -7.4072 -7.4014 -7.4014 -7.3743 -7.3743 -7.3682 -7.3682 -7.1525 -7.1525 -7.1398 -7.1398 -7.1320 -7.1320 -7.1223 -7.1223 -6.3684 -6.3684 -6.3661 -6.3661 -6.3434 -6.3434 -6.3396 -6.3396 -6.3205 -6.3205 -6.3182 -6.3182 5.1712 5.1712 5.4493 5.4493 8.8512 8.8512 9.0512 9.0512 9.3435 9.3435 9.5544 9.5544 9.8856 9.8856 9.9439 9.9439 10.0071 10.0071 10.2371 10.2371 10.3229 10.3229 10.4881 10.4881 10.9977 10.9977 11.1492 11.1492 11.3530 11.3530 11.6266 11.6266 11.7647 11.7647 11.9109 11.9109 12.1837 12.1837 12.3249 12.3249 12.4458 12.4458 12.7575 12.7575 13.1733 13.1733 13.4831 13.4831 13.7869 13.7869 14.1895 14.1895 14.5380 14.5380 14.7350 14.7350 16.2474 16.2474 16.3972 16.3972 17.0045 17.0045 17.2033 17.2033 17.8484 17.8484 18.1106 18.1106 18.4967 18.4967 18.7776 18.7777 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 0.9980 0.9980 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 5995 PWs) bands (ev): -27.5142 -27.5142 -27.5136 -27.5136 -8.5750 -8.5750 -8.5720 -8.5720 -7.4129 -7.4129 -7.4101 -7.4101 -7.3785 -7.3785 -7.3663 -7.3663 -7.1589 -7.1589 -7.1472 -7.1472 -7.1331 -7.1331 -7.1225 -7.1225 -6.3683 -6.3683 -6.3628 -6.3628 -6.3444 -6.3444 -6.3418 -6.3418 -6.3200 -6.3200 -6.3147 -6.3147 5.7053 5.7053 6.0020 6.0020 8.2981 8.2981 8.9978 8.9978 9.3036 9.3036 9.6852 9.6852 9.8271 9.8271 10.0780 10.0780 10.2837 10.2837 10.4172 10.4172 10.5167 10.5167 10.5549 10.5549 11.0683 11.0683 11.2438 11.2438 11.4556 11.4556 11.5428 11.5428 11.7753 11.7753 11.8843 11.8843 12.0687 12.0687 12.1842 12.1842 12.2445 12.2445 12.5637 12.5637 12.8123 12.8123 13.0266 13.0266 13.2688 13.2688 13.6708 13.6708 14.1833 14.1833 14.6185 14.6185 15.6702 15.6702 15.7604 15.7604 17.0441 17.0441 17.2699 17.2699 17.7845 17.7845 17.8689 17.8689 18.3361 18.3361 18.4862 18.4862 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 0.5763 0.5763 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1670 ( 6014 PWs) bands (ev): -27.5140 -27.5140 -27.5137 -27.5137 -8.5747 -8.5747 -8.5725 -8.5725 -7.4172 -7.4172 -7.4033 -7.4033 -7.3804 -7.3804 -7.3670 -7.3670 -7.1586 -7.1586 -7.1497 -7.1497 -7.1320 -7.1320 -7.1215 -7.1215 -6.3671 -6.3671 -6.3639 -6.3639 -6.3458 -6.3458 -6.3396 -6.3396 -6.3207 -6.3207 -6.3149 -6.3149 5.7788 5.7788 5.9270 5.9270 8.4622 8.4622 8.8140 8.8140 9.3834 9.3834 9.6053 9.6053 9.9511 9.9511 10.0979 10.0979 10.1879 10.1879 10.3607 10.3607 10.5560 10.5560 10.6443 10.6443 11.0214 11.0214 11.2124 11.2124 11.4223 11.4223 11.5498 11.5498 11.7103 11.7103 11.8685 11.8685 12.0548 12.0548 12.1415 12.1415 12.3422 12.3422 12.5337 12.5337 12.8844 12.8844 13.0441 13.0441 13.2885 13.2885 13.4817 13.4817 14.1352 14.1352 14.4961 14.4961 15.5289 15.5289 15.7404 15.7404 17.4216 17.4216 17.6924 17.6924 17.8707 17.8707 18.1889 18.1889 18.3184 18.3184 18.4077 18.4077 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 6010 PWs) bands (ev): -27.5137 -27.5137 -27.5134 -27.5134 -8.5780 -8.5780 -8.5732 -8.5732 -7.4181 -7.4181 -7.4131 -7.4131 -7.3823 -7.3823 -7.3625 -7.3625 -7.1650 -7.1650 -7.1443 -7.1443 -7.1386 -7.1386 -7.1197 -7.1197 -6.3680 -6.3680 -6.3615 -6.3615 -6.3454 -6.3454 -6.3422 -6.3422 -6.3210 -6.3210 -6.3120 -6.3120 6.0973 6.0973 6.2597 6.2597 8.0898 8.0898 8.6844 8.6844 9.3577 9.3577 9.8475 9.8475 9.9649 9.9649 10.1209 10.1209 10.1690 10.1690 10.4618 10.4618 10.5635 10.5635 10.6941 10.6941 11.0006 11.0006 11.2027 11.2027 11.3498 11.3498 11.5603 11.5603 11.6168 11.6168 11.8864 11.8864 12.1107 12.1107 12.1546 12.1546 12.2586 12.2586 12.6452 12.6452 12.8254 12.8254 12.9189 12.9189 13.2426 13.2426 13.5227 13.5227 13.7336 13.7336 13.9480 13.9480 15.5955 15.5955 15.6624 15.6624 17.1055 17.1055 17.4752 17.4752 17.6148 17.6148 17.9507 17.9507 18.0122 18.0122 18.4211 18.4211 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1670 ( 5992 PWs) bands (ev): -27.5136 -27.5136 -27.5134 -27.5134 -8.5772 -8.5772 -8.5740 -8.5740 -7.4222 -7.4222 -7.4037 -7.4037 -7.3849 -7.3849 -7.3658 -7.3658 -7.1629 -7.1629 -7.1533 -7.1533 -7.1309 -7.1309 -7.1202 -7.1202 -6.3666 -6.3666 -6.3626 -6.3626 -6.3472 -6.3472 -6.3394 -6.3394 -6.3211 -6.3211 -6.3131 -6.3131 6.1356 6.1356 6.2170 6.2170 8.2537 8.2537 8.5542 8.5542 9.4960 9.4960 9.7174 9.7174 10.0528 10.0528 10.1651 10.1651 10.2187 10.2187 10.4389 10.4389 10.5160 10.5160 10.7517 10.7517 10.8673 10.8673 11.0760 11.0760 11.3615 11.3615 11.5515 11.5515 11.6488 11.6488 11.7991 11.7991 11.9234 11.9234 12.1412 12.1412 12.3193 12.3193 12.4959 12.4959 12.8196 12.8196 12.9250 12.9250 13.1450 13.1450 13.4533 13.4533 14.1291 14.1291 14.3115 14.3115 15.3209 15.3209 15.4080 15.4080 17.4291 17.4291 17.6617 17.6617 17.9598 17.9598 18.1159 18.1159 18.1869 18.1869 18.5076 18.5082 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 5999 PWs) bands (ev): -27.5136 -27.5136 -27.5133 -27.5133 -8.5779 -8.5779 -8.5741 -8.5741 -7.4147 -7.4147 -7.4130 -7.4130 -7.3909 -7.3909 -7.3621 -7.3621 -7.1618 -7.1618 -7.1448 -7.1448 -7.1346 -7.1346 -7.1251 -7.1251 -6.3672 -6.3672 -6.3609 -6.3609 -6.3454 -6.3454 -6.3408 -6.3408 -6.3217 -6.3217 -6.3137 -6.3137 6.1164 6.1164 6.3309 6.3309 8.4183 8.4183 8.9726 8.9726 9.0935 9.0935 9.3842 9.3842 9.9178 9.9178 10.1379 10.1379 10.2270 10.2270 10.4156 10.4156 10.5161 10.5161 10.7125 10.7125 10.9789 10.9789 11.2106 11.2106 11.4704 11.4704 11.6305 11.6305 11.7894 11.7894 11.8304 11.8304 11.9432 11.9432 12.0724 12.0724 12.3373 12.3373 12.4959 12.4959 12.7879 12.7879 12.8958 12.8958 13.1395 13.1395 13.4321 13.4321 13.6566 13.6566 14.2976 14.2976 15.1939 15.1939 15.5889 15.5889 17.4596 17.4596 17.5444 17.5444 17.8739 17.8739 17.9541 17.9541 18.0642 18.0642 18.5446 18.5448 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1670 ( 6001 PWs) bands (ev): -27.5136 -27.5136 -27.5133 -27.5133 -8.5779 -8.5779 -8.5743 -8.5743 -7.4267 -7.4267 -7.3995 -7.3995 -7.3899 -7.3899 -7.3626 -7.3626 -7.1634 -7.1634 -7.1580 -7.1580 -7.1281 -7.1281 -7.1191 -7.1191 -6.3665 -6.3665 -6.3617 -6.3617 -6.3489 -6.3489 -6.3370 -6.3370 -6.3231 -6.3231 -6.3124 -6.3124 6.1665 6.1665 6.2741 6.2741 8.5836 8.5836 8.8789 8.8789 9.1621 9.1621 9.3105 9.3105 10.0697 10.0697 10.1551 10.1551 10.2554 10.2554 10.3830 10.3830 10.4584 10.4584 10.8216 10.8216 10.9200 10.9200 11.0311 11.0311 11.4543 11.4543 11.5584 11.5584 11.7195 11.7195 11.7986 11.7986 11.9218 11.9218 12.0714 12.0714 12.2703 12.2703 12.4456 12.4456 12.6359 12.6359 12.8343 12.8343 12.9801 12.9801 13.3082 13.3082 14.2395 14.2395 14.7174 14.7174 15.2691 15.2691 15.4097 15.4097 17.2758 17.2758 17.4623 17.4623 17.9623 17.9623 18.0656 18.0656 18.1419 18.1419 18.5083 18.5083 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 14.6227 ev ! total energy = -754.10921073 Ry Harris-Foulkes estimate = -754.10921073 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -74.93554049 Ry hartree contribution = 116.09621996 Ry xc contribution = -227.38857611 Ry ewald contribution = -567.88108539 Ry smearing contrib. (-TS) = -0.00022870 Ry convergence has been achieved in 10 iterations Writing output data file YSnPt2.save init_run : 2.77s CPU 2.95s WALL ( 1 calls) electrons : 75.30s CPU 78.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.20s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 63.65s CPU 64.29s WALL ( 11 calls) sum_band : 9.44s CPU 10.72s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 2.18s CPU 3.47s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 368 calls) cegterg : 60.42s CPU 61.00s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.67s WALL ( 176 calls) addusdens : 1.42s CPU 2.62s WALL ( 11 calls) Called by *egterg: h_psi : 34.25s CPU 34.64s WALL ( 853 calls) s_psi : 5.02s CPU 5.00s WALL ( 853 calls) g_psi : 0.09s CPU 0.08s WALL ( 661 calls) cdiaghg : 15.84s CPU 16.07s WALL ( 821 calls) cegterg:over : 2.64s CPU 2.66s WALL ( 661 calls) cegterg:upda : 2.01s CPU 2.02s WALL ( 661 calls) cegterg:last : 0.90s CPU 0.89s WALL ( 191 calls) cdiaghg:chol : 0.94s CPU 0.99s WALL ( 821 calls) cdiaghg:inve : 0.75s CPU 0.72s WALL ( 821 calls) cdiaghg:para : 1.23s CPU 1.32s WALL ( 1642 calls) Called by h_psi: h_psi:vloc : 26.87s CPU 27.11s WALL ( 853 calls) h_psi:vnl : 7.27s CPU 7.40s WALL ( 853 calls) add_vuspsi : 3.99s CPU 4.02s WALL ( 853 calls) General routines calbec : 4.40s CPU 4.51s WALL ( 1029 calls) fft : 0.24s CPU 0.23s WALL ( 335 calls) ffts : 0.00s CPU 0.02s WALL ( 88 calls) fftw : 28.36s CPU 28.64s WALL ( 263924 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 9.27s CPU 9.11s WALL ( 264347 calls) PWSCF : 1m22.61s CPU 1m27.22s WALL This run was terminated on: 21: 8:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=