Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:46 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 30 8 3221 1606 242 Max 48 31 9 3229 1633 251 Sum 1693 1085 301 116115 58309 8775 bravais-lattice index = 14 lattice parameter (alat) = 8.2008 a.u. unit-cell volume = 1219.4032 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.200844 celldm(2)= 1.000000 celldm(3)= 2.210913 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.210913 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.452302 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Te 6.00 127.60000 Te( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 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 0.1507673), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1507673), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1507673), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1507673), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1507673), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1507673), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1507673), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1507673), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1507673), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1507673), wk = 0.0544218 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 = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 116115 G-vectors FFT dimensions: ( 48, 48, 108) Smooth grid: 58309 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 414, 82) NL pseudopotentials 0.73 Mb ( 207, 232) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 3223) G-vector shells 0.01 Mb ( 1418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 414, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 67.98357, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 68.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 2.1 total cpu time spent up to now is 16.1 secs total energy = -464.10249810 Ry Harris-Foulkes estimate = -464.46456276 Ry estimated scf accuracy < 0.47748426 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 5.1 total cpu time spent up to now is 22.9 secs total energy = -464.10912305 Ry Harris-Foulkes estimate = -464.57197537 Ry estimated scf accuracy < 1.07875441 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 28.7 secs total energy = -464.33128782 Ry Harris-Foulkes estimate = -464.35377848 Ry estimated scf accuracy < 0.05653590 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.8 total cpu time spent up to now is 34.1 secs total energy = -464.34286606 Ry Harris-Foulkes estimate = -464.34599995 Ry estimated scf accuracy < 0.00949276 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39.3 secs total energy = -464.34462648 Ry Harris-Foulkes estimate = -464.34477020 Ry estimated scf accuracy < 0.00041424 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 7.8 total cpu time spent up to now is 46.5 secs total energy = -464.34466241 Ry Harris-Foulkes estimate = -464.34469001 Ry estimated scf accuracy < 0.00005851 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 2.7 total cpu time spent up to now is 51.5 secs total energy = -464.34467560 Ry Harris-Foulkes estimate = -464.34467603 Ry estimated scf accuracy < 0.00000148 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.6 total cpu time spent up to now is 57.6 secs total energy = -464.34467612 Ry Harris-Foulkes estimate = -464.34467634 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 62.6 secs total energy = -464.34467626 Ry Harris-Foulkes estimate = -464.34467626 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 68.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7269 PWs) bands (ev): -26.8854 -26.8854 -26.8461 -26.8461 -15.7938 -15.7938 -15.5572 -15.5572 -9.6642 -9.6642 -9.6211 -9.6211 -8.5869 -8.5869 -8.4937 -8.4937 -8.4795 -8.4795 -8.4518 -8.4518 -2.9053 -2.9053 -2.5530 -2.5530 2.2662 2.2662 2.3530 2.3530 2.3546 2.3546 2.6414 2.6414 3.0438 3.0438 3.1277 3.1277 3.1733 3.1733 3.3414 3.3414 3.4202 3.4202 3.4751 3.4751 3.6005 3.6005 4.3404 4.3404 4.6705 4.6705 4.7396 4.7396 5.0605 5.0605 5.1811 5.1811 5.6482 5.6482 6.6813 6.6813 7.0656 7.0656 7.1010 7.1010 8.1389 8.1389 8.4953 8.4953 9.6362 9.6362 10.9079 10.9079 11.0694 11.0694 11.6168 11.6168 12.7565 12.7565 13.2491 13.2491 13.2682 13.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1508 ( 7281 PWs) bands (ev): -26.8854 -26.8854 -26.8461 -26.8461 -15.7937 -15.7937 -15.5572 -15.5572 -9.6641 -9.6641 -9.6214 -9.6214 -8.5869 -8.5869 -8.4945 -8.4945 -8.4787 -8.4787 -8.4518 -8.4518 -2.9128 -2.9128 -2.5407 -2.5407 2.1811 2.1811 2.3527 2.3527 2.3542 2.3542 2.6401 2.6401 3.1173 3.1173 3.1389 3.1389 3.1872 3.1872 3.3200 3.3200 3.4204 3.4204 3.4580 3.4580 3.5763 3.5763 4.3762 4.3762 4.6718 4.6718 4.7436 4.7436 5.1813 5.1813 5.1953 5.1953 5.6453 5.6453 6.6946 6.6946 6.8617 6.8617 7.0782 7.0782 8.1043 8.1043 8.4851 8.4851 10.1229 10.1229 10.9529 10.9529 11.0197 11.0197 11.4279 11.4279 12.3286 12.3286 12.7498 12.7498 13.2166 13.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 7281 PWs) bands (ev): -26.8819 -26.8819 -26.8465 -26.8465 -15.7922 -15.7922 -15.5799 -15.5799 -9.6764 -9.6764 -9.6052 -9.6052 -8.5835 -8.5835 -8.5280 -8.5280 -8.4737 -8.4737 -8.4236 -8.4236 -2.8395 -2.8395 -2.5126 -2.5126 2.3236 2.3236 2.3771 2.3771 2.3830 2.3830 2.6436 2.6436 3.0218 3.0218 3.1016 3.1016 3.2711 3.2711 3.3956 3.3956 3.4369 3.4369 3.5006 3.5006 3.6354 3.6354 4.3165 4.3165 4.6012 4.6012 4.7002 4.7002 5.0554 5.0554 5.1144 5.1144 5.4335 5.4335 6.2357 6.2357 7.0782 7.0782 7.1683 7.1683 7.6702 7.6702 8.3000 8.3000 10.1379 10.1379 11.0827 11.0827 11.6581 11.6581 12.0901 12.0901 12.1470 12.1470 12.8382 12.8382 12.9368 12.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1508 ( 7280 PWs) bands (ev): -26.8819 -26.8819 -26.8465 -26.8465 -15.7922 -15.7922 -15.5799 -15.5799 -9.6763 -9.6763 -9.6054 -9.6054 -8.5837 -8.5837 -8.5278 -8.5278 -8.4739 -8.4739 -8.4235 -8.4235 -2.8432 -2.8432 -2.5056 -2.5056 2.2642 2.2642 2.3753 2.3753 2.3827 2.3827 2.6439 2.6439 3.0490 3.0490 3.1127 3.1127 3.2978 3.2978 3.3713 3.3713 3.4345 3.4345 3.5063 3.5063 3.6190 3.6190 4.3328 4.3328 4.5955 4.5955 4.7021 4.7021 5.1088 5.1088 5.1468 5.1468 5.4334 5.4334 6.2514 6.2514 6.9721 6.9721 7.1085 7.1085 7.7388 7.7388 8.3003 8.3003 10.4149 10.4149 11.1634 11.1634 11.6726 11.6726 11.7684 11.7684 12.2022 12.2022 12.4497 12.4497 12.5355 12.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 7294 PWs) bands (ev): -26.8730 -26.8730 -26.8484 -26.8484 -15.7825 -15.7825 -15.6369 -15.6369 -9.6761 -9.6761 -9.5971 -9.5971 -8.5691 -8.5691 -8.5390 -8.5390 -8.4793 -8.4793 -8.4172 -8.4172 -2.6703 -2.6703 -2.4274 -2.4274 2.4410 2.4410 2.4582 2.4582 2.4750 2.4750 2.6351 2.6351 2.9466 2.9466 2.9847 2.9847 3.4663 3.4663 3.5353 3.5353 3.5401 3.5401 3.6222 3.6222 3.8053 3.8053 4.2360 4.2360 4.4097 4.4097 4.5587 4.5587 4.9096 4.9096 4.9287 4.9287 5.0662 5.0662 5.4021 5.4021 6.9167 6.9167 7.2737 7.2737 7.4182 7.4182 8.1637 8.1637 10.6723 10.6723 10.9566 10.9566 11.3467 11.3467 12.3633 12.3633 12.6199 12.6199 12.8009 12.8009 13.0642 13.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1508 ( 7273 PWs) bands (ev): -26.8730 -26.8730 -26.8484 -26.8484 -15.7825 -15.7825 -15.6369 -15.6369 -9.6761 -9.6761 -9.5971 -9.5971 -8.5693 -8.5693 -8.5387 -8.5387 -8.4793 -8.4793 -8.4173 -8.4173 -2.6673 -2.6673 -2.4293 -2.4293 2.4323 2.4323 2.4497 2.4497 2.4724 2.4724 2.6410 2.6410 2.9505 2.9505 2.9864 2.9864 3.4745 3.4745 3.5202 3.5202 3.5553 3.5553 3.6306 3.6306 3.7923 3.7923 4.2319 4.2319 4.4063 4.4063 4.5459 4.5459 4.9002 4.9002 4.9319 4.9319 5.0661 5.0661 5.3840 5.3840 7.0218 7.0218 7.2965 7.2965 7.4433 7.4433 8.1649 8.1649 10.6366 10.6366 10.8160 10.8160 11.4307 11.4307 12.4252 12.4252 12.4559 12.4559 12.6915 12.6915 12.9218 12.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 7314 PWs) bands (ev): -26.8623 -26.8623 -26.8535 -26.8535 -15.7545 -15.7545 -15.7029 -15.7029 -9.6503 -9.6503 -9.6159 -9.6159 -8.5349 -8.5349 -8.5184 -8.5184 -8.4943 -8.4943 -8.4559 -8.4559 -2.4841 -2.4841 -2.3918 -2.3918 2.5299 2.5299 2.5902 2.5902 2.6098 2.6098 2.6316 2.6316 2.7753 2.7753 2.8140 2.8140 3.5883 3.5883 3.6780 3.6780 3.7842 3.7842 3.9031 3.9031 3.9998 3.9998 4.0963 4.0963 4.1425 4.1425 4.4683 4.4683 4.5735 4.5735 4.6971 4.6971 4.8195 4.8195 4.9186 4.9186 6.8551 6.8551 7.0821 7.0821 7.7234 7.7234 7.9730 7.9730 10.6073 10.6073 10.7476 10.7476 11.5908 11.5908 11.9262 11.9262 12.6496 12.6496 13.0247 13.0247 13.1400 13.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1508 ( 7294 PWs) bands (ev): -26.8622 -26.8622 -26.8535 -26.8535 -15.7545 -15.7545 -15.7029 -15.7029 -9.6503 -9.6503 -9.6159 -9.6159 -8.5349 -8.5349 -8.5185 -8.5185 -8.4941 -8.4941 -8.4559 -8.4559 -2.4807 -2.4807 -2.3943 -2.3943 2.5249 2.5249 2.5930 2.5930 2.6126 2.6126 2.6316 2.6316 2.7765 2.7765 2.8142 2.8142 3.6134 3.6134 3.6915 3.6915 3.7763 3.7763 3.8877 3.8877 4.0090 4.0090 4.0789 4.0789 4.1345 4.1345 4.4334 4.4334 4.5700 4.5700 4.6898 4.6898 4.8044 4.8044 4.8990 4.8990 6.9720 6.9720 7.1588 7.1588 7.7349 7.7349 7.9799 7.9799 10.4939 10.4939 10.7136 10.7136 11.6195 11.6195 11.9838 11.9838 12.6779 12.6780 12.7153 12.7153 12.7928 12.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 7291 PWs) bands (ev): -26.8786 -26.8786 -26.8467 -26.8467 -15.7917 -15.7917 -15.6011 -15.6011 -9.6855 -9.6855 -9.5931 -9.5931 -8.5944 -8.5944 -8.5254 -8.5254 -8.4804 -8.4804 -8.4041 -8.4041 -2.7779 -2.7779 -2.4747 -2.4747 2.3065 2.3065 2.3944 2.3944 2.4842 2.4842 2.6593 2.6593 2.8802 2.8802 3.1951 3.1951 3.3083 3.3083 3.3687 3.3687 3.4725 3.4725 3.6289 3.6289 3.6870 3.6870 4.2805 4.2805 4.5176 4.5176 4.6980 4.6980 5.0329 5.0329 5.0448 5.0448 5.2178 5.2178 6.2611 6.2611 6.7108 6.7108 7.1764 7.1764 7.6442 7.6442 7.7895 7.7895 10.5181 10.5181 11.5006 11.5006 11.8570 11.8570 12.0938 12.0938 12.4659 12.4659 12.5816 12.5816 12.8034 12.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1508 ( 7270 PWs) bands (ev): -26.8786 -26.8786 -26.8467 -26.8467 -15.7917 -15.7917 -15.6011 -15.6011 -9.6855 -9.6855 -9.5931 -9.5931 -8.5946 -8.5946 -8.5250 -8.5250 -8.4805 -8.4805 -8.4040 -8.4040 -2.7780 -2.7780 -2.4725 -2.4725 2.3059 2.3059 2.3484 2.3484 2.4840 2.4840 2.6580 2.6580 2.8980 2.8980 3.2003 3.2003 3.3050 3.3050 3.3782 3.3782 3.4902 3.4902 3.6279 3.6279 3.6693 3.6693 4.2861 4.2861 4.5141 4.5141 4.6979 4.6979 5.0357 5.0357 5.0944 5.0944 5.2203 5.2203 6.2586 6.2586 6.7362 6.7362 7.0452 7.0452 7.5993 7.5993 7.9385 7.9385 10.7544 10.7544 11.4902 11.4902 11.9380 11.9380 12.0324 12.0324 12.1858 12.1858 12.4985 12.4985 12.6314 12.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 7263 PWs) bands (ev): -26.8702 -26.8702 -26.8481 -26.8481 -15.7850 -15.7850 -15.6542 -15.6542 -9.6858 -9.6858 -9.5856 -9.5856 -8.5994 -8.5994 -8.5156 -8.5156 -8.4837 -8.4837 -8.3972 -8.3972 -2.6200 -2.6200 -2.3951 -2.3951 2.2972 2.2972 2.5262 2.5262 2.6282 2.6282 2.6613 2.6613 2.7303 2.7303 3.1607 3.1607 3.3181 3.3181 3.5140 3.5140 3.6375 3.6375 3.8075 3.8075 3.8950 3.8950 4.1520 4.1520 4.3850 4.3850 4.5724 4.5724 4.7397 4.7397 4.9135 4.9135 4.9945 4.9945 5.6298 5.6298 6.8272 6.8272 6.9408 6.9408 7.3204 7.3204 7.7098 7.7098 10.7950 10.7950 11.0228 11.0228 11.8048 11.8048 12.2428 12.2428 12.4144 12.4144 13.0529 13.0529 13.1748 13.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1508 ( 7278 PWs) bands (ev): -26.8702 -26.8702 -26.8481 -26.8481 -15.7850 -15.7850 -15.6543 -15.6543 -9.6858 -9.6858 -9.5856 -9.5856 -8.5996 -8.5996 -8.5154 -8.5154 -8.4837 -8.4837 -8.3973 -8.3973 -2.6141 -2.6141 -2.4004 -2.4004 2.2905 2.2905 2.5100 2.5100 2.6281 2.6281 2.6659 2.6659 2.7290 2.7290 3.1661 3.1661 3.3237 3.3237 3.5486 3.5486 3.6309 3.6309 3.7955 3.7955 3.8901 3.8901 4.1638 4.1638 4.3660 4.3660 4.5685 4.5685 4.7396 4.7396 4.9152 4.9152 4.9919 4.9919 5.5915 5.5915 6.8444 6.8444 6.9757 6.9757 7.3126 7.3126 7.7898 7.7898 10.8829 10.8829 10.9580 10.9580 11.7644 11.7644 12.3417 12.3417 12.5662 12.5662 12.6338 12.6338 13.0898 13.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 7282 PWs) bands (ev): -26.8603 -26.8603 -26.8524 -26.8524 -15.7614 -15.7614 -15.7150 -15.7150 -9.6682 -9.6682 -9.5975 -9.5975 -8.5800 -8.5800 -8.5186 -8.5186 -8.4679 -8.4679 -8.4249 -8.4249 -2.4471 -2.4471 -2.3618 -2.3618 2.3594 2.3594 2.5014 2.5014 2.6304 2.6304 2.6888 2.6888 2.8341 2.8341 3.0259 3.0259 3.4448 3.4448 3.6753 3.6753 3.7621 3.7621 3.8410 3.8410 4.0354 4.0354 4.1229 4.1229 4.3372 4.3372 4.3804 4.3804 4.5595 4.5595 4.6736 4.6736 4.8864 4.8864 5.1418 5.1418 6.7165 6.7165 6.9134 6.9134 7.3818 7.3818 7.6210 7.6210 10.6743 10.6743 10.7668 10.7668 11.8575 11.8575 11.9912 11.9912 12.6345 12.6345 12.8900 12.8901 13.2224 13.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1508 ( 7281 PWs) bands (ev): -26.8603 -26.8603 -26.8524 -26.8524 -15.7614 -15.7614 -15.7150 -15.7150 -9.6682 -9.6682 -9.5975 -9.5975 -8.5801 -8.5801 -8.5185 -8.5185 -8.4679 -8.4679 -8.4250 -8.4250 -2.4425 -2.4425 -2.3654 -2.3654 2.3459 2.3459 2.4961 2.4961 2.6311 2.6311 2.6902 2.6902 2.8324 2.8324 3.0320 3.0320 3.4688 3.4688 3.6878 3.6878 3.7779 3.7779 3.8487 3.8487 4.0211 4.0211 4.1154 4.1154 4.3245 4.3245 4.3623 4.3623 4.5567 4.5567 4.6665 4.6665 4.8755 4.8755 5.1175 5.1175 6.7397 6.7397 6.9347 6.9347 7.4062 7.4062 7.6661 7.6661 10.6690 10.6690 10.8420 10.8420 11.8986 11.8986 12.1343 12.1343 12.4327 12.4327 12.5947 12.5947 12.9768 12.9768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 7271 PWs) bands (ev): -26.8633 -26.8633 -26.8480 -26.8480 -15.7867 -15.7867 -15.6969 -15.6969 -9.6885 -9.6885 -9.5790 -9.5790 -8.6165 -8.6165 -8.5197 -8.5197 -8.4600 -8.4600 -8.3823 -8.3823 -2.4928 -2.4928 -2.3269 -2.3269 2.1999 2.1999 2.4766 2.4766 2.6798 2.6798 2.7508 2.7508 2.8084 2.8084 3.2111 3.2111 3.2318 3.2318 3.5726 3.5726 3.7713 3.7713 3.9244 3.9244 3.9853 3.9853 4.0299 4.0299 4.3916 4.3916 4.4708 4.4708 4.6595 4.6595 4.8841 4.8841 4.9563 4.9563 5.6638 5.6638 6.4613 6.4613 6.5698 6.5698 7.1303 7.1303 7.3191 7.3191 10.7421 10.7421 11.0080 11.0080 11.4702 11.4702 11.7399 11.7399 13.3013 13.3013 13.4712 13.4713 13.5102 13.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1508 ( 7285 PWs) bands (ev): -26.8633 -26.8633 -26.8480 -26.8480 -15.7867 -15.7867 -15.6969 -15.6969 -9.6885 -9.6885 -9.5790 -9.5790 -8.6166 -8.6166 -8.5196 -8.5196 -8.4600 -8.4600 -8.3823 -8.3823 -2.4831 -2.4831 -2.3364 -2.3364 2.1834 2.1834 2.4822 2.4822 2.6652 2.6652 2.7445 2.7445 2.8092 2.8092 3.2287 3.2287 3.2482 3.2482 3.5923 3.5923 3.7764 3.7764 3.9300 3.9300 3.9876 3.9876 4.0263 4.0263 4.3866 4.3866 4.4697 4.4697 4.6610 4.6610 4.8841 4.8841 4.9557 4.9557 5.5800 5.5800 6.4710 6.4710 6.5401 6.5401 7.1165 7.1165 7.4221 7.4221 10.9063 10.9063 11.1558 11.1558 11.5391 11.5391 11.9523 11.9523 12.5718 12.5718 13.0500 13.0501 13.2499 13.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 7282 PWs) bands (ev): -26.8556 -26.8556 -26.8501 -26.8501 -15.7756 -15.7756 -15.7436 -15.7436 -9.6742 -9.6742 -9.5901 -9.5901 -8.6051 -8.6051 -8.5355 -8.5355 -8.4314 -8.4314 -8.3942 -8.3942 -2.3575 -2.3575 -2.2948 -2.2948 2.1982 2.1982 2.2996 2.2996 2.7825 2.7825 2.8090 2.8090 2.9968 2.9968 3.1625 3.1625 3.2744 3.2744 3.5133 3.5133 3.7198 3.7198 3.8814 3.8814 4.0141 4.0141 4.1378 4.1378 4.3502 4.3502 4.4708 4.4708 4.6265 4.6265 4.7968 4.7968 5.1335 5.1335 5.4293 5.4293 6.2464 6.2464 6.4167 6.4167 6.9853 6.9853 7.1741 7.1741 10.6935 10.6935 10.7832 10.7832 11.4384 11.4384 11.4881 11.4881 13.2240 13.2240 13.3283 13.3283 13.4411 13.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1508 ( 7284 PWs) bands (ev): -26.8556 -26.8556 -26.8501 -26.8501 -15.7756 -15.7756 -15.7436 -15.7436 -9.6742 -9.6742 -9.5901 -9.5901 -8.6052 -8.6052 -8.5355 -8.5355 -8.4313 -8.4313 -8.3942 -8.3942 -2.3518 -2.3518 -2.2997 -2.2997 2.1837 2.1837 2.2989 2.2989 2.7732 2.7732 2.7998 2.7998 2.9951 2.9951 3.1640 3.1640 3.3118 3.3118 3.5337 3.5337 3.7243 3.7243 3.8831 3.8831 4.0126 4.0126 4.1393 4.1393 4.3499 4.3499 4.4721 4.4721 4.6247 4.6247 4.7911 4.7911 5.1314 5.1314 5.3959 5.3959 6.2157 6.2157 6.4005 6.4005 6.9852 6.9852 7.1973 7.1973 10.8815 10.8815 10.9881 10.9881 11.4968 11.4968 11.6539 11.6539 12.7385 12.7385 13.0363 13.0363 13.2058 13.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 7269 PWs) bands (ev): -26.8510 -26.8510 -26.8491 -26.8491 -15.7825 -15.7825 -15.7710 -15.7710 -9.6557 -9.6557 -9.6075 -9.6075 -8.5950 -8.5950 -8.5550 -8.5550 -8.4071 -8.4071 -8.3901 -8.3901 -2.2718 -2.2718 -2.2483 -2.2483 2.1361 2.1361 2.1733 2.1733 2.9141 2.9141 2.9326 2.9326 3.0927 3.0927 3.1723 3.1723 3.2213 3.2213 3.3206 3.3206 3.7714 3.7714 3.9027 3.9027 3.9338 3.9338 4.0745 4.0745 4.3783 4.3783 4.4260 4.4260 4.8036 4.8036 4.9176 4.9176 5.4617 5.4617 5.7089 5.7089 5.7967 5.7967 6.3619 6.3619 6.4280 6.4280 6.7689 6.7689 10.6838 10.6838 10.7539 10.7539 11.2414 11.2414 11.2711 11.2711 13.1909 13.1909 13.4430 13.4430 13.5648 13.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1508 ( 7265 PWs) bands (ev): -26.8510 -26.8510 -26.8491 -26.8491 -15.7825 -15.7825 -15.7710 -15.7710 -9.6558 -9.6558 -9.6075 -9.6075 -8.5951 -8.5951 -8.5550 -8.5550 -8.4070 -8.4070 -8.3901 -8.3901 -2.2691 -2.2691 -2.2509 -2.2509 2.1337 2.1337 2.1793 2.1793 2.8967 2.8967 2.9109 2.9109 3.0947 3.0947 3.1718 3.1718 3.2572 3.2572 3.3423 3.3423 3.7652 3.7652 3.8937 3.8937 3.9405 3.9405 4.0769 4.0769 4.3738 4.3738 4.4225 4.4225 4.8024 4.8024 4.9182 4.9182 5.4367 5.4367 5.7112 5.7112 5.7794 5.7794 6.3700 6.3700 6.4161 6.4161 6.7631 6.7631 10.8980 10.8980 10.9973 10.9973 11.2528 11.2528 11.3293 11.3293 12.8905 12.8905 13.0201 13.0201 13.3631 13.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1618 ev ! total energy = -464.34467626 Ry Harris-Foulkes estimate = -464.34467626 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -132.05624945 Ry hartree contribution = 110.51094378 Ry xc contribution = -134.24046754 Ry ewald contribution = -308.55890305 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrAgTeF.save init_run : 2.06s CPU 2.20s WALL ( 1 calls) electrons : 62.01s CPU 62.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 51.54s CPU 52.12s WALL ( 11 calls) sum_band : 8.73s CPU 8.79s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.75s CPU 1.81s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 460 calls) cegterg : 48.69s CPU 49.16s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.56s WALL ( 220 calls) addusdens : 1.54s CPU 1.55s WALL ( 11 calls) Called by *egterg: h_psi : 28.58s CPU 28.96s WALL ( 1108 calls) s_psi : 3.18s CPU 3.11s WALL ( 1108 calls) g_psi : 0.05s CPU 0.08s WALL ( 868 calls) cdiaghg : 12.11s CPU 12.22s WALL ( 1068 calls) cegterg:over : 2.02s CPU 2.04s WALL ( 868 calls) cegterg:upda : 1.75s CPU 1.84s WALL ( 868 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 220 calls) cdiaghg:chol : 0.71s CPU 0.72s WALL ( 1068 calls) cdiaghg:inve : 0.47s CPU 0.51s WALL ( 1068 calls) cdiaghg:para : 1.03s CPU 0.89s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 22.91s CPU 23.14s WALL ( 1108 calls) h_psi:vnl : 5.55s CPU 5.68s WALL ( 1108 calls) add_vuspsi : 3.00s CPU 3.05s WALL ( 1108 calls) General routines calbec : 3.46s CPU 3.56s WALL ( 1328 calls) fft : 0.15s CPU 0.16s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 25.16s CPU 25.60s WALL ( 232340 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 8.46s CPU 8.56s WALL ( 232763 calls) PWSCF : 1m 9.03s CPU 1m11.69s WALL This run was terminated on: 18:20:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=