Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 2 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 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 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 57 33 9 2215 971 151 Max 58 34 10 2220 989 154 Sum 2053 1189 349 79787 35325 5495 bravais-lattice index = 14 lattice parameter (alat) = 9.5727 a.u. unit-cell volume = 810.4192 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.572709 celldm(2)= 1.000000 celldm(3)= 1.066779 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 1.066779 ) 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 0.937401 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 3 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. # 4 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops. (no inversion) found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1874802), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3749605), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1874802), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3749605), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1874802), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3749605), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1874802), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3749605), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1874802), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3749605), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1874802), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3749605), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1874802), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3749605), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1874802), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3749605), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1874802), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3749605), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1874802), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3749605), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 79787 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35325 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 264, 68) NL pseudopotentials 0.33 Mb ( 132, 166) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2217) G-vector shells 0.01 Mb ( 1063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 264, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 166, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99148, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 13.8 secs total energy = -303.67154663 Ry Harris-Foulkes estimate = -305.77999692 Ry estimated scf accuracy < 2.81742491 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.7 secs total energy = -304.59946063 Ry Harris-Foulkes estimate = -306.09000958 Ry estimated scf accuracy < 3.09865406 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 1.9 total cpu time spent up to now is 26.7 secs total energy = -304.68749613 Ry Harris-Foulkes estimate = -304.88574923 Ry estimated scf accuracy < 0.38593902 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 4.9 total cpu time spent up to now is 36.0 secs total energy = -305.21436833 Ry Harris-Foulkes estimate = -305.32810804 Ry estimated scf accuracy < 0.44668180 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 1.2 total cpu time spent up to now is 40.4 secs total energy = -305.16465275 Ry Harris-Foulkes estimate = -305.22301906 Ry estimated scf accuracy < 0.21675053 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -305.19556192 Ry Harris-Foulkes estimate = -305.19904424 Ry estimated scf accuracy < 0.01845307 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.30E-05, avg # of iterations = 6.6 total cpu time spent up to now is 53.5 secs total energy = -305.19518268 Ry Harris-Foulkes estimate = -305.19724296 Ry estimated scf accuracy < 0.00888483 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 3.8 total cpu time spent up to now is 59.2 secs total energy = -305.19540633 Ry Harris-Foulkes estimate = -305.19602167 Ry estimated scf accuracy < 0.00284451 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-06, avg # of iterations = 4.5 total cpu time spent up to now is 66.1 secs total energy = -305.19595978 Ry Harris-Foulkes estimate = -305.19598405 Ry estimated scf accuracy < 0.00045934 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 2.8 total cpu time spent up to now is 71.9 secs total energy = -305.19589707 Ry Harris-Foulkes estimate = -305.19599263 Ry estimated scf accuracy < 0.00034206 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 1.9 total cpu time spent up to now is 77.1 secs total energy = -305.19585263 Ry Harris-Foulkes estimate = -305.19591500 Ry estimated scf accuracy < 0.00011263 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 3.6 total cpu time spent up to now is 84.8 secs total energy = -305.19591259 Ry Harris-Foulkes estimate = -305.19592548 Ry estimated scf accuracy < 0.00003943 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 1.1 total cpu time spent up to now is 89.6 secs total energy = -305.19590733 Ry Harris-Foulkes estimate = -305.19591404 Ry estimated scf accuracy < 0.00001400 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.6 secs total energy = -305.19591444 Ry Harris-Foulkes estimate = -305.19591455 Ry estimated scf accuracy < 0.00000179 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 2.2 total cpu time spent up to now is 102.0 secs total energy = -305.19591409 Ry Harris-Foulkes estimate = -305.19591454 Ry estimated scf accuracy < 0.00000160 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 1.1 total cpu time spent up to now is 106.8 secs total energy = -305.19591403 Ry Harris-Foulkes estimate = -305.19591415 Ry estimated scf accuracy < 0.00000063 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 113.2 secs total energy = -305.19591410 Ry Harris-Foulkes estimate = -305.19591411 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 118.0 secs total energy = -305.19591403 Ry Harris-Foulkes estimate = -305.19591411 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.3 secs total energy = -305.19591407 Ry Harris-Foulkes estimate = -305.19591408 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 2.4 total cpu time spent up to now is 130.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4463 PWs) bands (ev): -26.1059 -26.1059 -14.7299 -14.7299 -11.9631 -11.9631 -11.8909 -11.8909 -11.7462 -11.7462 -10.6922 -10.6922 -10.6472 -10.6472 -8.7451 -8.7451 -7.6923 -7.6923 -7.6178 -7.6178 -4.8962 -4.8962 -0.2896 -0.2896 -0.0778 -0.0778 0.4198 0.4198 0.5615 0.5615 1.3008 1.3008 1.3544 1.3544 3.6134 3.6134 3.9355 3.9355 3.9385 3.9385 4.5302 4.5302 4.8191 4.8191 4.8599 4.8599 5.0298 5.0298 5.0683 5.0683 5.0769 5.0769 5.2232 5.2232 5.2447 5.2447 9.0151 9.0151 12.2210 12.2210 13.0859 13.0859 13.6559 13.6559 13.8623 13.8623 13.8959 13.8959 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 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 0.1875 ( 4402 PWs) bands (ev): -26.1057 -26.1057 -14.7398 -14.7398 -11.9779 -11.9667 -11.9017 -11.8956 -11.7116 -11.7083 -10.6645 -10.6424 -10.6265 -10.6133 -8.8093 -8.7928 -7.7379 -7.7270 -7.6806 -7.6788 -4.8777 -4.8776 -0.1397 -0.1343 -0.0928 -0.0869 0.4809 0.4850 0.6373 0.6517 1.2796 1.3178 1.3237 1.3684 3.7089 3.7091 3.9651 3.9669 4.0257 4.0279 4.4325 4.4328 4.7217 4.7254 4.7640 4.7818 4.7928 4.8133 4.9813 4.9860 5.0376 5.0429 5.2171 5.2201 5.2338 5.2346 9.2889 9.2890 12.3682 12.3717 12.9491 12.9501 13.5410 13.5414 13.6542 13.6723 13.7892 13.7984 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 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 0.3750 ( 4444 PWs) bands (ev): -26.1054 -26.1054 -14.7555 -14.7555 -11.9902 -11.9839 -11.9127 -11.9091 -11.6501 -11.6485 -10.5953 -10.5811 -10.5793 -10.5711 -8.9006 -8.8898 -7.8015 -7.7946 -7.7791 -7.7778 -4.8490 -4.8490 -0.1391 -0.1386 0.1647 0.1655 0.5718 0.5776 0.7523 0.7667 1.3103 1.3393 1.3519 1.3873 3.9429 3.9430 4.0726 4.0733 4.1322 4.1343 4.1451 4.1467 4.3340 4.3346 4.5685 4.5907 4.6046 4.6307 4.8744 4.8828 4.8920 4.8999 5.2952 5.2979 5.3079 5.3107 9.7079 9.7080 12.5547 12.5607 12.8389 12.8433 13.3080 13.3114 13.4413 13.4893 13.4996 13.5452 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 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 0.1925-0.0000 ( 4410 PWs) bands (ev): -26.1055 -26.1055 -14.6279 -14.6279 -12.1819 -12.1809 -11.9872 -11.9811 -11.6713 -11.6634 -10.6890 -10.6828 -10.6188 -10.6180 -8.7801 -8.7633 -7.7219 -7.7206 -7.6383 -7.6282 -4.5804 -4.5801 -0.4314 -0.4303 -0.2151 -0.0843 0.4717 0.5917 0.6839 0.6912 1.3498 1.3571 1.6519 1.6730 3.4025 3.4050 3.7638 3.7657 3.9459 3.9475 4.3440 4.3465 4.6490 4.6546 4.7457 4.7650 4.9013 4.9035 4.9661 4.9832 5.0917 5.0937 5.2819 5.2837 5.3967 5.3982 9.4792 9.4806 12.1651 12.1671 13.1946 13.3106 13.5846 13.5921 13.8670 13.8698 13.9491 13.9557 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 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 0.1925 0.1875 ( 4425 PWs) bands (ev): -26.1053 -26.1053 -14.6347 -14.6345 -12.1876 -12.1833 -11.9880 -11.9783 -11.6444 -11.6318 -10.6861 -10.6812 -10.5970 -10.5940 -8.8214 -8.7988 -7.7684 -7.7482 -7.6679 -7.6574 -4.5613 -4.5581 -0.3483 -0.3309 -0.2282 -0.1141 0.5042 0.6330 0.7382 0.7861 1.3752 1.3857 1.6444 1.6614 3.4121 3.4146 3.8464 3.8508 3.9899 3.9922 4.2995 4.3061 4.5589 4.5756 4.7154 4.7187 4.7982 4.8037 4.9172 4.9313 5.0230 5.0251 5.2589 5.2675 5.3724 5.3764 9.6646 9.6658 12.3200 12.3274 13.0442 13.1677 13.4356 13.4726 13.7525 13.7579 13.9019 13.9161 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 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 0.1925 0.3750 ( 4417 PWs) bands (ev): -26.1051 -26.1051 -14.6455 -14.6453 -12.1909 -12.1883 -11.9941 -11.9799 -11.5940 -11.5763 -10.6472 -10.6441 -10.5990 -10.5957 -8.8747 -8.8590 -7.8073 -7.7882 -7.7396 -7.7269 -4.5305 -4.5236 -0.3031 -0.1822 -0.1467 -0.1353 0.5722 0.7291 0.8264 0.8717 1.4335 1.4471 1.6335 1.6432 3.4337 3.4353 3.9449 3.9509 4.1027 4.1084 4.2259 4.2355 4.4452 4.4517 4.5568 4.5574 4.7349 4.7395 4.7930 4.8005 4.8526 4.8560 5.2934 5.2980 5.3456 5.3493 9.9612 9.9617 12.6671 12.6782 12.8579 12.9400 13.3310 13.3539 13.5322 13.5436 13.5912 13.5964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4404 PWs) bands (ev): -26.1047 -26.1047 -14.3615 -14.3614 -12.6967 -12.6966 -12.0992 -12.0952 -11.4659 -11.4595 -10.7792 -10.7720 -10.5544 -10.5542 -8.8300 -8.8137 -7.7815 -7.7786 -7.6604 -7.6494 -3.8661 -3.8658 -0.8103 -0.8101 -0.1494 -0.0165 0.6152 0.7683 0.8837 0.9007 1.4869 1.4944 2.0919 2.1066 2.9629 2.9673 3.3245 3.3275 3.8484 3.8532 4.3279 4.3384 4.3923 4.3960 4.6472 4.6508 4.6812 4.6897 4.9650 4.9734 5.2169 5.2187 5.2542 5.2585 5.4760 5.4782 10.2131 10.2154 12.0825 12.0861 13.2516 13.2694 13.5998 13.6916 13.8933 13.9707 14.0785 14.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1875 ( 4407 PWs) bands (ev): -26.1046 -26.1046 -14.3593 -14.3589 -12.6994 -12.6985 -12.0840 -12.0774 -11.4714 -11.4613 -10.7717 -10.7611 -10.5949 -10.5913 -8.8291 -8.8091 -7.7869 -7.7650 -7.6667 -7.6565 -3.8457 -3.8395 -0.7996 -0.7910 -0.1780 -0.0502 0.5824 0.7296 0.9172 0.9517 1.5305 1.5440 2.0741 2.0893 2.9427 2.9491 3.3793 3.3835 3.8915 3.8972 4.2265 4.2399 4.4120 4.4156 4.6724 4.6757 4.7981 4.8246 4.8601 4.8848 5.1709 5.1747 5.2391 5.2430 5.4492 5.4513 10.2687 10.2708 12.2362 12.2413 13.1416 13.2266 13.5267 13.6094 13.8845 13.9114 14.0651 14.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3750 ( 4411 PWs) bands (ev): -26.1044 -26.1044 -14.3557 -14.3552 -12.7020 -12.7003 -12.0617 -12.0499 -11.4783 -11.4644 -10.7423 -10.7344 -10.6713 -10.6655 -8.8232 -8.8101 -7.7859 -7.7705 -7.6669 -7.6581 -3.8095 -3.8015 -0.7686 -0.7620 -0.2272 -0.1089 0.5267 0.6627 0.9938 1.0133 1.6352 1.6470 2.0237 2.0399 2.8928 2.9010 3.4869 3.4928 3.9674 3.9739 4.1474 4.1633 4.4975 4.5008 4.5940 4.6009 4.7447 4.7526 4.9247 4.9287 5.1592 5.1609 5.2218 5.2244 5.3621 5.3638 10.3598 10.3608 12.5852 12.5888 13.1104 13.2137 13.3384 13.3713 13.6830 13.7078 14.0241 14.0565 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 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 = 0.0000-0.5774 0.0000 ( 4412 PWs) bands (ev): -26.1044 -26.1044 -14.1592 -14.1592 -13.0101 -13.0101 -12.1470 -12.1470 -11.2995 -11.2995 -10.8944 -10.8944 -10.5264 -10.5264 -8.8453 -8.8453 -7.8083 -7.8083 -7.6622 -7.6622 -3.4210 -3.4210 -1.0920 -1.0920 0.0871 0.0871 0.6312 0.6312 1.0109 1.0109 1.6096 1.6096 2.0192 2.0192 2.9574 2.9574 3.2188 3.2188 3.7651 3.7651 4.1055 4.1055 4.4211 4.4211 4.5998 4.5998 4.8229 4.8229 4.9681 4.9681 5.0747 5.0747 5.3116 5.3116 5.4815 5.4815 10.4825 10.4825 12.1424 12.1424 13.0519 13.0519 13.7142 13.7142 14.1306 14.1306 14.1886 14.1886 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 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 = 0.0000-0.5774 0.1875 ( 4394 PWs) bands (ev): -26.1042 -26.1042 -14.1484 -14.1474 -13.0194 -13.0173 -12.1238 -12.1228 -11.3451 -11.3368 -10.8708 -10.8574 -10.5888 -10.5877 -8.8267 -8.8137 -7.7859 -7.7677 -7.6716 -7.6653 -3.3970 -3.3891 -1.1144 -1.1098 0.0263 0.0370 0.6037 0.6274 1.0500 1.0682 1.6460 1.6567 1.8870 1.8948 3.0351 3.0363 3.2165 3.2200 3.7943 3.7989 4.0495 4.0552 4.5532 4.5610 4.6309 4.6377 4.8147 4.8204 4.9400 4.9484 5.0687 5.0722 5.2933 5.2985 5.4441 5.4463 10.5010 10.5031 12.2333 12.2361 13.1245 13.1874 13.6641 13.7108 13.8539 13.9699 14.1662 14.1824 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 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 = 0.0000-0.5774 0.3750 ( 4408 PWs) bands (ev): -26.1040 -26.1040 -14.1297 -14.1290 -13.0314 -13.0301 -12.0825 -12.0819 -11.4140 -11.4103 -10.8042 -10.7936 -10.6979 -10.6926 -8.7983 -8.7914 -7.7707 -7.7619 -7.6333 -7.6265 -3.3528 -3.3479 -1.1453 -1.1424 -0.0605 -0.0542 0.5869 0.6002 1.1070 1.1178 1.7128 1.7175 1.7647 1.7687 3.1478 3.1489 3.2115 3.2136 3.8508 3.8542 3.9720 3.9758 4.5609 4.5652 4.6863 4.6932 4.8413 4.8530 4.9169 4.9219 5.1764 5.1802 5.2941 5.2982 5.3610 5.3615 10.5238 10.5252 12.4826 12.4849 13.2380 13.2792 13.5093 13.5483 13.8336 13.8552 14.0105 14.0307 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 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 = 0.1667 0.2887-0.0000 ( 4415 PWs) bands (ev): -26.1049 -26.1049 -14.4401 -14.4395 -12.5688 -12.5407 -12.0937 -12.0556 -11.5283 -11.5208 -10.7478 -10.7412 -10.5669 -10.5647 -8.8190 -8.7985 -7.7688 -7.7600 -7.6583 -7.6442 -4.0571 -4.0518 -0.7467 -0.7098 -0.1825 -0.0527 0.6049 0.7619 0.8016 0.8736 1.4547 1.4684 2.0751 2.1080 2.8133 2.8168 3.6567 3.6676 3.8854 3.8964 4.2196 4.2210 4.4989 4.5114 4.5981 4.6078 4.7836 4.7983 4.9210 4.9367 5.1760 5.1838 5.3100 5.3140 5.4627 5.4658 10.0385 10.0416 12.1119 12.1191 13.1698 13.2850 13.5560 13.6264 13.7921 13.8617 13.9936 14.0135 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 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 = 0.1667 0.2887 0.1875 ( 4412 PWs) bands (ev): -26.1048 -26.1048 -14.4420 -14.4413 -12.5772 -12.5508 -12.0871 -12.0523 -11.5211 -11.5179 -10.7013 -10.6957 -10.5725 -10.5687 -8.8566 -8.8293 -7.8116 -7.7770 -7.6879 -7.6796 -4.0239 -4.0140 -0.6862 -0.6568 -0.2032 -0.0731 0.5577 0.7048 0.9076 0.9990 1.5513 1.5742 2.1022 2.1365 2.7793 2.7821 3.7226 3.7298 3.8573 3.8691 4.2643 4.2674 4.4263 4.4284 4.6067 4.6114 4.6484 4.6536 4.8706 4.8751 5.1379 5.1419 5.2359 5.2424 5.4709 5.4729 10.1367 10.1382 12.2728 12.2736 13.0927 13.1294 13.3545 13.4876 13.9150 13.9371 13.9799 14.0108 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 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 = 0.1667 0.2887 0.3750 ( 4422 PWs) bands (ev): -26.1046 -26.1046 -14.4430 -14.4423 -12.5631 -12.5370 -12.0804 -12.0464 -11.5115 -11.5016 -10.7318 -10.7206 -10.5931 -10.5911 -8.8572 -8.8358 -7.8212 -7.7879 -7.6883 -7.6804 -3.9988 -3.9879 -0.6332 -0.6020 -0.2406 -0.1207 0.5209 0.6643 0.9764 1.0581 1.6057 1.6251 2.0902 2.1221 2.7897 2.7926 3.8005 3.8173 3.8647 3.8766 4.2000 4.2026 4.4552 4.4565 4.5822 4.5854 4.6066 4.6118 4.8827 4.8839 5.0740 5.0773 5.2827 5.2876 5.3907 5.3933 10.2674 10.2675 12.6101 12.6123 13.0249 13.1621 13.2961 13.3086 13.5995 13.6157 13.9457 13.9880 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 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 = 0.1667 0.4811-0.0000 ( 4396 PWs) bands (ev): -26.1044 -26.1044 -14.1624 -14.1623 -13.0108 -12.9814 -12.1773 -12.1351 -11.3185 -11.3137 -10.8715 -10.8669 -10.5433 -10.5418 -8.8496 -8.8316 -7.8153 -7.7954 -7.6681 -7.6586 -3.3865 -3.3798 -1.2272 -1.1748 0.0405 0.1421 0.5797 0.7005 0.9879 1.1272 1.6887 1.7092 2.1327 2.1448 2.6689 2.6842 2.9911 3.0050 4.0197 4.0293 4.2953 4.3032 4.4587 4.4621 4.6066 4.6130 4.6585 4.6608 4.9103 4.9168 5.1472 5.1557 5.3104 5.3180 5.4569 5.4605 10.4424 10.4450 12.1426 12.1504 13.0214 13.1173 13.3571 13.4339 13.8982 13.9975 14.1612 14.2243 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 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 = 0.1667 0.4811 0.1875 ( 4402 PWs) bands (ev): -26.1042 -26.1042 -14.1569 -14.1563 -13.0125 -12.9846 -12.1944 -12.1545 -11.3350 -11.3305 -10.8560 -10.8467 -10.4897 -10.4888 -8.8832 -8.8558 -7.8354 -7.7951 -7.7206 -7.7077 -3.3444 -3.3316 -1.2082 -1.1597 0.0422 0.1413 0.5931 0.7074 1.0904 1.2231 1.7606 1.7893 2.1113 2.1202 2.6542 2.6711 3.0514 3.0615 3.9772 3.9875 4.2477 4.2539 4.4646 4.4709 4.5754 4.5806 4.6785 4.6822 4.7738 4.7769 5.0673 5.0734 5.2547 5.2593 5.4994 5.5004 10.4516 10.4524 12.1826 12.1909 13.1612 13.2162 13.5147 13.6002 13.8211 13.9218 14.1551 14.2287 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 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 = 0.1667 0.4811 0.3750 ( 4409 PWs) bands (ev): -26.1040 -26.1040 -14.1417 -14.1409 -12.9992 -12.9704 -12.1762 -12.1377 -11.3925 -11.3863 -10.9009 -10.8863 -10.5334 -10.5298 -8.8348 -8.8106 -7.7984 -7.7660 -7.6734 -7.6606 -3.3343 -3.3242 -1.2190 -1.1732 -0.0064 0.0845 0.5150 0.6231 1.0997 1.2220 1.7621 1.7874 2.0345 2.0427 2.6543 2.6725 3.1272 3.1389 3.9822 3.9892 4.2242 4.2305 4.4963 4.5046 4.6575 4.6637 4.7349 4.7354 4.8242 4.8318 5.1318 5.1380 5.2764 5.2793 5.4488 5.4509 10.5029 10.5033 12.4238 12.4274 13.1662 13.3328 13.4867 13.4949 13.7436 13.7853 13.9836 14.1902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4374 PWs) bands (ev): -26.1042 -26.1042 -14.0198 -14.0175 -13.2021 -13.1621 -12.2173 -12.1620 -11.2195 -11.2182 -10.9256 -10.9249 -10.5602 -10.5594 -8.8576 -8.8344 -7.8322 -7.8005 -7.6703 -7.6619 -3.0198 -3.0175 -1.5963 -1.5211 0.2672 0.3094 0.4531 0.5112 1.0990 1.2807 2.0343 2.0458 2.2429 2.2573 2.2645 2.2681 2.6563 2.6593 4.2578 4.2610 4.4172 4.4187 4.4849 4.4875 4.4881 4.4957 4.7370 4.7422 4.8432 4.8461 5.1851 5.1930 5.2086 5.2194 5.4396 5.4397 10.4992 10.5004 12.1843 12.2033 12.9709 13.0589 13.1257 13.2623 13.8432 13.8951 14.3147 14.3386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1875 ( 4401 PWs) bands (ev): -26.1040 -26.1040 -14.0142 -14.0120 -13.1929 -13.1528 -12.2675 -12.2137 -11.2236 -11.2235 -10.9405 -10.9390 -10.4333 -10.4333 -8.9092 -8.8764 -7.8586 -7.8098 -7.7447 -7.7280 -2.9821 -2.9728 -1.5687 -1.4961 0.3222 0.3546 0.5317 0.5958 1.1791 1.3667 2.0431 2.0584 2.2071 2.2289 2.2638 2.2738 2.7429 2.7505 4.1421 4.1435 4.3560 4.3585 4.5006 4.5017 4.5635 4.5682 4.6427 4.6467 4.6472 4.6574 5.0888 5.1044 5.1502 5.1555 5.5231 5.5236 10.4824 10.4825 12.1209 12.1378 13.1903 13.2311 13.5019 13.6308 13.9005 13.9588 14.1706 14.1875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3750 ( 4395 PWs) bands (ev): -26.1039 -26.1039 -13.9941 -13.9901 -13.1653 -13.1215 -12.2704 -12.2167 -11.3043 -11.2890 -11.0333 -11.0153 -10.4499 -10.4493 -8.8368 -8.8053 -7.7831 -7.7404 -7.7013 -7.6843 -3.0095 -3.0042 -1.5673 -1.4983 0.2816 0.3251 0.4708 0.5311 1.0868 1.2519 2.0117 2.0181 2.1484 2.1860 2.2140 2.2416 2.7672 2.7747 4.2343 4.2359 4.4460 4.4602 4.4625 4.4629 4.6106 4.6235 4.7194 4.7304 4.7366 4.7448 5.1361 5.1497 5.2565 5.2586 5.4816 5.4826 10.5571 10.5572 12.3291 12.3347 13.2053 13.2947 13.5599 13.6638 13.7639 13.7714 14.0773 14.1837 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 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 =-0.1667-0.2887 0.1875 ( 4412 PWs) bands (ev): -26.1048 -26.1048 -14.4397 -14.4394 -12.5489 -12.5199 -12.0942 -12.0548 -11.5185 -11.5007 -10.8027 -10.7929 -10.5901 -10.5879 -8.8024 -8.7830 -7.7611 -7.7486 -7.6407 -7.6246 -4.0518 -4.0506 -0.7331 -0.6901 -0.2074 -0.0866 0.5991 0.7508 0.8041 0.8499 1.4453 1.4526 2.0506 2.0796 2.8462 2.8522 3.7002 3.7156 3.9188 3.9298 4.2038 4.2059 4.4494 4.4614 4.6111 4.6144 4.7834 4.7840 5.0287 5.0341 5.1669 5.1806 5.3292 5.3367 5.4088 5.4136 10.1100 10.1134 12.2608 12.2741 13.0515 13.2595 13.4739 13.5622 13.7798 13.8391 14.0221 14.0344 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 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 =-0.1667-0.2887 0.3750 ( 4422 PWs) bands (ev): -26.1046 -26.1046 -14.4415 -14.4411 -12.5452 -12.5176 -12.0894 -12.0522 -11.4990 -11.4803 -10.7877 -10.7832 -10.6173 -10.6160 -8.8148 -8.8010 -7.7531 -7.7480 -7.6952 -7.6791 -4.0159 -4.0092 -0.6564 -0.6140 -0.2417 -0.1270 0.5542 0.7063 0.8848 0.9420 1.5313 1.5401 2.0531 2.0828 2.8103 2.8160 3.7863 3.8045 3.8968 3.9082 4.3051 4.3086 4.4739 4.4896 4.5536 4.5606 4.7585 4.7664 4.8712 4.8787 5.1066 5.1111 5.2771 5.2809 5.3580 5.3605 10.2661 10.2677 12.6418 12.6499 12.9187 13.0564 13.3383 13.3607 13.6404 13.6477 13.9446 13.9635 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 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 =-0.1667-0.4811 0.1875 ( 4402 PWs) bands (ev): -26.1043 -26.1043 -14.1511 -14.1501 -12.9963 -12.9650 -12.1506 -12.1080 -11.3621 -11.3483 -10.9181 -10.9045 -10.6358 -10.6337 -8.7776 -8.7649 -7.7473 -7.7422 -7.6144 -7.6067 -3.4039 -3.4005 -1.2503 -1.1980 -0.0085 0.0882 0.4973 0.6191 0.9315 1.0627 1.6396 1.6515 2.0638 2.0772 2.6830 2.6995 3.0625 3.0791 4.0392 4.0484 4.2268 4.2387 4.4627 4.4678 4.7027 4.7067 4.8550 4.8622 5.0155 5.0265 5.2552 5.2661 5.3061 5.3163 5.4087 5.4137 10.4847 10.4886 12.3091 12.3179 12.9056 13.0881 13.2682 13.3476 13.9055 13.9727 14.1228 14.1287 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 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 =-0.1667-0.4811 0.3750 ( 4409 PWs) bands (ev): -26.1041 -26.1041 -14.1381 -14.1368 -12.9889 -12.9579 -12.1505 -12.1102 -11.4053 -11.3932 -10.9345 -10.9183 -10.6314 -10.6263 -8.7663 -8.7521 -7.7320 -7.7193 -7.6221 -7.6163 -3.3703 -3.3669 -1.2443 -1.1958 -0.0354 0.0541 0.4602 0.5721 0.9986 1.1169 1.6804 1.6939 2.0097 2.0223 2.6688 2.6865 3.1130 3.1278 4.0217 4.0303 4.2465 4.2595 4.5446 4.5512 4.6758 4.6829 4.9072 4.9154 4.9592 4.9675 5.2608 5.2699 5.3044 5.3125 5.3243 5.3340 10.5257 10.5278 12.5609 12.5627 13.0077 13.1819 13.2622 13.3217 13.8282 13.8533 13.9045 14.0353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.1875 ( 4401 PWs) bands (ev): -26.1041 -26.1041 -14.0033 -13.9994 -13.1807 -13.1371 -12.1864 -12.1298 -11.2975 -11.2800 -11.0116 -10.9908 -10.6495 -10.6486 -8.7566 -8.7404 -7.7397 -7.7246 -7.5840 -7.5802 -3.0779 -3.0714 -1.6126 -1.5394 0.1873 0.2518 0.3546 0.3998 0.9504 1.1055 1.9865 2.0027 2.2055 2.2298 2.2390 2.2559 2.7034 2.7056 4.2820 4.2871 4.3096 4.3151 4.4030 4.4155 4.7152 4.7179 4.9783 4.9862 5.0917 5.1042 5.2726 5.2760 5.3019 5.3091 5.3766 5.3777 10.5748 10.5775 12.4473 12.4474 12.7108 12.9716 12.9805 13.0015 13.9166 13.9917 14.0032 14.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.3750 ( 4395 PWs) bands (ev): -26.1039 -26.1039 -13.9871 -13.9821 -13.1574 -13.1112 -12.2219 -12.1667 -11.3484 -11.3230 -11.0765 -11.0458 -10.5816 -10.5816 -8.7429 -8.7216 -7.7100 -7.6885 -7.6026 -7.5940 -3.0700 -3.0652 -1.5951 -1.5257 0.1971 0.2636 0.3672 0.4128 0.9463 1.0939 1.9761 2.0003 2.1570 2.1855 2.2007 2.2112 2.7449 2.7493 4.2672 4.2709 4.3426 4.3554 4.4703 4.4860 4.7324 4.7341 4.9992 5.0036 5.0154 5.0190 5.2302 5.2423 5.3267 5.3335 5.3855 5.3874 10.6110 10.6135 12.5266 12.5346 12.9486 13.1564 13.2416 13.3293 13.6452 13.6630 13.7876 14.1677 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 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 6.7723 ev ! total energy = -305.19591407 Ry Harris-Foulkes estimate = -305.19591407 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.20575579 Ry hartree contribution = 79.29670823 Ry xc contribution = -87.35024314 Ry ewald contribution = -205.93662337 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file SrGeTeO6.save init_run : 5.24s CPU 2.91s WALL ( 1 calls) electrons : 237.76s CPU 125.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 2.01s WALL ( 1 calls) potinit : 0.35s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 198.91s CPU 104.53s WALL ( 20 calls) sum_band : 33.15s CPU 17.63s WALL ( 20 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.25s CPU 0.13s WALL ( 21 calls) newd : 4.88s CPU 2.62s WALL ( 21 calls) mix_rho : 0.28s CPU 0.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.34s WALL ( 1107 calls) cegterg : 193.07s CPU 101.53s WALL ( 540 calls) Called by sum_band: sum_band:bec : 5.17s CPU 2.64s WALL ( 540 calls) addusdens : 2.68s CPU 1.66s WALL ( 20 calls) Called by *egterg: h_psi : 119.25s CPU 63.09s WALL ( 2209 calls) s_psi : 7.40s CPU 3.74s WALL ( 2209 calls) g_psi : 0.15s CPU 0.09s WALL ( 1642 calls) cdiaghg : 51.25s CPU 26.93s WALL ( 2182 calls) cegterg:over : 6.73s CPU 3.40s WALL ( 1642 calls) cegterg:upda : 4.85s CPU 2.49s WALL ( 1642 calls) cegterg:last : 1.72s CPU 0.92s WALL ( 540 calls) cdiaghg:chol : 2.83s CPU 1.51s WALL ( 2182 calls) cdiaghg:inve : 1.76s CPU 0.94s WALL ( 2182 calls) cdiaghg:para : 3.18s CPU 1.68s WALL ( 4364 calls) Called by h_psi: h_psi:vloc : 102.13s CPU 54.23s WALL ( 2209 calls) h_psi:vnl : 16.82s CPU 8.72s WALL ( 2209 calls) add_vuspsi : 9.42s CPU 4.81s WALL ( 2209 calls) General routines calbec : 10.41s CPU 5.37s WALL ( 2749 calls) fft : 0.75s CPU 0.38s WALL ( 635 calls) ffts : 0.11s CPU 0.06s WALL ( 164 calls) fftw : 114.86s CPU 61.11s WALL ( 443452 calls) interpolate : 0.25s CPU 0.13s WALL ( 164 calls) Parallel routines fft_scatter : 53.46s CPU 28.44s WALL ( 444251 calls) PWSCF : 4m 7.50s CPU 2m13.53s WALL This run was terminated on: 4: 2:16 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=