Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6:35 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 22 6 3434 1508 240 Max 39 23 7 3444 1531 255 Sum 1369 793 241 123775 54671 8863 bravais-lattice index = 14 lattice parameter (alat) = 7.3057 a.u. unit-cell volume = 1256.4166 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 7.305681 celldm(2)= 1.000000 celldm(3)= 3.222193 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 3.222193 ) 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 0.310348 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 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. # 5 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 Ba 10.00 137.32700 Ba( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) O 6.00 15.99940 O( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1034492), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1034492), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1034492), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1034492), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1034492), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1034492), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1034492), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1034492), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1034492), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1034492), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 123775 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 54671 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 432, 130) NL pseudopotentials 1.00 Mb ( 216, 304) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3440) G-vector shells 0.01 Mb ( 1707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 432, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.21 Mb ( 304, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.95940, renormalised to 108.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 83.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 18.0 secs total energy = -795.17645184 Ry Harris-Foulkes estimate = -799.51199524 Ry estimated scf accuracy < 5.34006335 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 4.7 total cpu time spent up to now is 31.3 secs total energy = -790.45919464 Ry Harris-Foulkes estimate = -804.25295466 Ry estimated scf accuracy < 53.44686158 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 5.2 total cpu time spent up to now is 47.2 secs total energy = -787.27595199 Ry Harris-Foulkes estimate = -807.23275944 Ry estimated scf accuracy < 218.52085071 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 5.2 total cpu time spent up to now is 60.8 secs total energy = -798.52046710 Ry Harris-Foulkes estimate = -798.76220561 Ry estimated scf accuracy < 1.08602526 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.4 total cpu time spent up to now is 66.8 secs total energy = -798.56172403 Ry Harris-Foulkes estimate = -798.60049501 Ry estimated scf accuracy < 0.20919150 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.8 total cpu time spent up to now is 74.6 secs total energy = -798.57346263 Ry Harris-Foulkes estimate = -798.58593596 Ry estimated scf accuracy < 0.05194415 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 6.6 total cpu time spent up to now is 86.0 secs total energy = -798.57481011 Ry Harris-Foulkes estimate = -798.58318435 Ry estimated scf accuracy < 0.02999922 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.6 total cpu time spent up to now is 93.3 secs total energy = -798.57692089 Ry Harris-Foulkes estimate = -798.58030905 Ry estimated scf accuracy < 0.01277281 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.6 total cpu time spent up to now is 100.3 secs total energy = -798.57808264 Ry Harris-Foulkes estimate = -798.57852387 Ry estimated scf accuracy < 0.00367760 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 4.0 total cpu time spent up to now is 107.8 secs total energy = -798.57803904 Ry Harris-Foulkes estimate = -798.57827570 Ry estimated scf accuracy < 0.00269306 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.9 total cpu time spent up to now is 115.2 secs total energy = -798.57790897 Ry Harris-Foulkes estimate = -798.57812921 Ry estimated scf accuracy < 0.00201077 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.86E-06, avg # of iterations = 6.0 total cpu time spent up to now is 123.8 secs total energy = -798.57708986 Ry Harris-Foulkes estimate = -798.57795400 Ry estimated scf accuracy < 0.00133437 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 6.5 total cpu time spent up to now is 137.4 secs total energy = -798.57751570 Ry Harris-Foulkes estimate = -798.57780444 Ry estimated scf accuracy < 0.00087913 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 5.2 total cpu time spent up to now is 145.8 secs total energy = -798.57761193 Ry Harris-Foulkes estimate = -798.57762339 Ry estimated scf accuracy < 0.00002950 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 4.1 total cpu time spent up to now is 157.1 secs total energy = -798.57762477 Ry Harris-Foulkes estimate = -798.57763200 Ry estimated scf accuracy < 0.00002472 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 162.9 secs total energy = -798.57762534 Ry Harris-Foulkes estimate = -798.57762679 Ry estimated scf accuracy < 0.00000497 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 3.9 total cpu time spent up to now is 173.1 secs total energy = -798.57762737 Ry Harris-Foulkes estimate = -798.57762759 Ry estimated scf accuracy < 0.00000099 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-10, avg # of iterations = 1.6 total cpu time spent up to now is 179.2 secs total energy = -798.57762727 Ry Harris-Foulkes estimate = -798.57762743 Ry estimated scf accuracy < 0.00000053 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 187.3 secs total energy = -798.57762737 Ry Harris-Foulkes estimate = -798.57762738 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 3.7 total cpu time spent up to now is 195.7 secs total energy = -798.57762737 Ry Harris-Foulkes estimate = -798.57762738 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.2 total cpu time spent up to now is 203.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6763 PWs) bands (ev): -30.3400 -30.3400 -15.7402 -15.7402 -15.7161 -15.7161 -11.5847 -11.5847 -10.4045 -10.4045 -9.9742 -9.9742 -8.0478 -8.0478 -7.8856 -7.8856 -7.1444 -7.1444 -6.9477 -6.9477 -6.7948 -6.7948 -6.5552 -6.5552 -6.5241 -6.5241 -2.2739 -2.2739 -2.1908 -2.1908 -2.0875 -2.0875 -1.7163 -1.7163 -0.4612 -0.4612 -0.3817 -0.3817 -0.1369 -0.1369 -0.0533 -0.0533 0.1206 0.1206 0.3209 0.3209 0.3832 0.3832 4.5164 4.5164 5.5114 5.5114 5.5558 5.5558 5.5600 5.5600 5.8771 5.8771 5.9420 5.9420 6.3590 6.3590 6.9782 6.9782 7.4285 7.4285 7.5213 7.5213 7.5232 7.5232 7.5331 7.5331 7.5561 7.5561 7.7126 7.7126 7.7505 7.7505 7.7919 7.7919 7.9185 7.9185 7.9898 7.9898 8.3412 8.3412 8.3977 8.3977 8.4695 8.4695 8.4750 8.4750 8.4984 8.4984 8.5037 8.5037 8.5440 8.5440 8.5861 8.5861 8.6268 8.6268 8.8471 8.8471 8.9047 8.9047 8.9231 8.9231 9.1664 9.1664 11.2790 11.2790 13.1523 13.1523 13.1589 13.1589 13.3488 13.3488 14.6446 14.6446 15.0408 15.0408 15.6275 15.6275 16.3986 16.3986 16.5894 16.5894 16.8611 16.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1034 ( 6784 PWs) bands (ev): -30.3400 -30.3400 -15.7406 -15.7406 -15.7156 -15.7156 -11.5847 -11.5847 -10.4047 -10.4047 -9.9742 -9.9742 -8.0443 -8.0443 -7.8857 -7.8857 -7.1440 -7.1440 -6.9477 -6.9477 -6.8189 -6.8189 -6.5552 -6.5552 -6.5026 -6.5026 -2.2800 -2.2800 -2.1890 -2.1890 -2.0875 -2.0875 -1.7148 -1.7148 -0.4727 -0.4727 -0.3813 -0.3813 -0.1378 -0.1378 -0.0432 -0.0432 0.1206 0.1206 0.3214 0.3214 0.3921 0.3921 4.5185 4.5185 5.4681 5.4681 5.5429 5.5429 5.5575 5.5575 5.8787 5.8787 5.9440 5.9440 6.3634 6.3634 6.9782 6.9782 7.4286 7.4286 7.5238 7.5238 7.5251 7.5251 7.5292 7.5292 7.6382 7.6382 7.7156 7.7156 7.7901 7.7901 7.7938 7.7938 7.9313 7.9313 7.9914 7.9914 8.3717 8.3717 8.4225 8.4225 8.4491 8.4491 8.4698 8.4698 8.4757 8.4757 8.5098 8.5098 8.5463 8.5463 8.5808 8.5808 8.5808 8.5808 8.8575 8.8575 8.9161 8.9161 8.9255 8.9255 9.0386 9.0386 11.3660 11.3660 12.9892 12.9892 13.2022 13.2022 13.3010 13.3010 14.8759 14.8759 15.2263 15.2263 15.6275 15.6275 15.9739 15.9739 16.5515 16.5515 16.8275 16.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 6792 PWs) bands (ev): -30.3362 -30.3362 -15.7109 -15.7109 -15.6876 -15.6876 -11.5962 -11.5962 -10.4435 -10.4435 -10.0823 -10.0823 -7.9402 -7.9402 -7.8177 -7.8177 -7.2180 -7.2180 -6.8924 -6.8924 -6.8135 -6.8135 -6.5776 -6.5776 -6.4875 -6.4875 -2.3982 -2.3982 -2.1067 -2.1067 -2.0467 -2.0467 -1.7357 -1.7357 -0.5945 -0.5945 -0.3461 -0.3461 -0.1910 -0.1910 0.1193 0.1193 0.1440 0.1440 0.2756 0.2756 0.3960 0.3960 4.2741 4.2741 5.3185 5.3185 5.3614 5.3614 5.5796 5.5796 5.6153 5.6153 5.9176 5.9176 6.3460 6.3460 6.6949 6.6949 7.1372 7.1372 7.3027 7.3027 7.3662 7.3662 7.4224 7.4224 7.5494 7.5494 7.6223 7.6223 7.6781 7.6781 7.7361 7.7361 7.9274 7.9274 8.0256 8.0256 8.1309 8.1309 8.2125 8.2125 8.2768 8.2768 8.3337 8.3337 8.5159 8.5159 8.5533 8.5533 8.6216 8.6216 8.6547 8.6547 9.0276 9.0276 9.0639 9.0639 9.1623 9.1623 9.2951 9.2951 9.4807 9.4807 11.6093 11.6093 13.6307 13.6307 13.7166 13.7166 13.9006 13.9006 15.1287 15.1287 15.3151 15.3151 15.6189 15.6189 16.1215 16.1215 16.1250 16.1250 16.7270 16.7271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1034 ( 6819 PWs) bands (ev): -30.3362 -30.3362 -15.7113 -15.7113 -15.6873 -15.6873 -11.5962 -11.5962 -10.4436 -10.4436 -10.0823 -10.0823 -7.9401 -7.9401 -7.8146 -7.8146 -7.2161 -7.2161 -6.9010 -6.9010 -6.8190 -6.8190 -6.5887 -6.5887 -6.4666 -6.4666 -2.4006 -2.4006 -2.1066 -2.1066 -2.0468 -2.0468 -1.7355 -1.7355 -0.5995 -0.5995 -0.3456 -0.3456 -0.1914 -0.1914 0.1202 0.1202 0.1496 0.1496 0.2747 0.2747 0.4008 0.4008 4.2776 4.2776 5.3250 5.3250 5.3477 5.3477 5.5423 5.5423 5.6075 5.6075 5.9186 5.9186 6.3607 6.3607 6.6957 6.6957 7.1402 7.1402 7.2898 7.2898 7.3275 7.3275 7.4932 7.4932 7.6116 7.6116 7.6261 7.6261 7.6819 7.6819 7.7637 7.7637 7.9248 7.9248 8.0109 8.0109 8.1034 8.1034 8.1944 8.1944 8.2923 8.2923 8.3355 8.3355 8.5170 8.5170 8.5491 8.5491 8.6275 8.6275 8.6612 8.6612 8.9672 8.9672 9.0737 9.0737 9.1725 9.1725 9.2663 9.2663 9.4683 9.4683 11.6596 11.6596 13.5431 13.5431 13.7605 13.7605 13.8562 13.8562 15.2499 15.2499 15.4875 15.4875 15.6188 15.6188 16.0439 16.0439 16.1941 16.1941 16.4711 16.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6832 PWs) bands (ev): -30.3286 -30.3286 -15.6509 -15.6509 -15.6296 -15.6296 -11.6581 -11.6581 -10.5476 -10.5476 -10.1223 -10.1223 -8.0543 -8.0543 -7.4502 -7.4502 -7.3790 -7.3790 -7.0996 -7.0996 -6.6612 -6.6612 -6.4902 -6.4902 -6.4119 -6.4119 -2.5088 -2.5088 -2.1065 -2.1065 -1.9548 -1.9548 -1.7517 -1.7517 -0.7551 -0.7551 -0.3084 -0.3084 -0.1177 -0.1177 0.0983 0.0983 0.2036 0.2036 0.2600 0.2600 0.4761 0.4761 3.8738 3.8738 4.5382 4.5382 4.7243 4.7243 5.5682 5.5682 5.7465 5.7465 5.9487 5.9487 6.3310 6.3310 6.6562 6.6562 6.7171 6.7171 6.9060 6.9060 6.9864 6.9864 7.1103 7.1103 7.2862 7.2862 7.4091 7.4091 7.6364 7.6364 7.6793 7.6793 7.6935 7.6935 7.8067 7.8067 7.8396 7.8396 8.0503 8.0503 8.3117 8.3117 8.5459 8.5459 8.7067 8.7067 8.7919 8.7919 8.9165 8.9165 8.9899 8.9899 9.0416 9.0416 9.3405 9.3405 9.4782 9.4782 9.7122 9.7122 10.0530 10.0530 12.2021 12.2021 14.2406 14.2406 14.5918 14.5918 15.1477 15.1477 15.2116 15.2116 15.3223 15.3223 15.6035 15.6035 15.7131 15.7131 16.1019 16.1019 16.5929 16.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1034 ( 6821 PWs) bands (ev): -30.3286 -30.3286 -15.6513 -15.6513 -15.6292 -15.6292 -11.6581 -11.6581 -10.5477 -10.5477 -10.1224 -10.1224 -8.0552 -8.0552 -7.4518 -7.4518 -7.3640 -7.3640 -7.1124 -7.1124 -6.6600 -6.6600 -6.5199 -6.5199 -6.3826 -6.3826 -2.5102 -2.5102 -2.1065 -2.1065 -1.9543 -1.9543 -1.7523 -1.7523 -0.7579 -0.7579 -0.3087 -0.3087 -0.1191 -0.1191 0.0988 0.0988 0.2042 0.2042 0.2674 0.2674 0.4764 0.4764 3.8818 3.8818 4.5133 4.5133 4.7405 4.7405 5.5474 5.5474 5.7454 5.7454 5.9492 5.9492 6.3152 6.3152 6.6676 6.6676 6.7180 6.7180 6.8580 6.8580 6.8952 6.8952 7.2634 7.2634 7.3436 7.3436 7.4110 7.4110 7.5839 7.5839 7.7045 7.7045 7.7611 7.7611 7.7952 7.7952 7.9097 7.9097 8.0224 8.0224 8.1900 8.1900 8.5378 8.5378 8.7056 8.7056 8.7963 8.7963 8.9137 8.9137 9.0095 9.0095 9.0559 9.0559 9.3435 9.3435 9.4923 9.4923 9.6640 9.6640 10.0303 10.0303 12.2420 12.2420 14.2640 14.2640 14.5915 14.5915 15.1169 15.1169 15.2087 15.2087 15.2961 15.2961 15.6052 15.6052 15.7573 15.7573 16.1552 16.1552 16.5723 16.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 6828 PWs) bands (ev): -30.3248 -30.3248 -15.6203 -15.6203 -15.5999 -15.5999 -11.7084 -11.7084 -10.5843 -10.5843 -10.1011 -10.1011 -8.1138 -8.1138 -7.4716 -7.4716 -7.2883 -7.2883 -7.2250 -7.2250 -6.5870 -6.5870 -6.4205 -6.4205 -6.3741 -6.3741 -2.5469 -2.5469 -2.1127 -2.1127 -1.9360 -1.9360 -1.7410 -1.7410 -0.8110 -0.8110 -0.2545 -0.2545 -0.1246 -0.1246 0.0698 0.0698 0.2244 0.2244 0.2612 0.2612 0.5316 0.5316 3.7025 3.7025 4.1982 4.1982 4.4172 4.4172 5.5000 5.5000 5.8429 5.8429 5.9865 5.9865 6.3447 6.3447 6.5133 6.5133 6.7054 6.7054 6.8032 6.8032 6.9033 6.9033 6.9282 6.9282 7.0895 7.0895 7.1023 7.1023 7.5428 7.5428 7.5956 7.5956 7.6709 7.6709 7.6741 7.6741 8.0003 8.0003 8.0386 8.0386 8.2042 8.2042 8.5070 8.5070 8.8536 8.8536 8.9815 8.9815 9.0634 9.0634 9.1277 9.1277 9.2348 9.2348 9.4507 9.4507 9.5812 9.5812 9.9174 9.9174 10.1809 10.1809 13.0271 13.0271 13.0276 13.0276 15.0645 15.0645 15.1068 15.1068 15.4203 15.4203 15.6027 15.6027 15.8659 15.8659 15.9275 15.9275 15.9657 15.9657 16.9231 16.9231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1034 ( 6830 PWs) bands (ev): -30.3248 -30.3248 -15.6206 -15.6206 -15.5996 -15.5996 -11.7084 -11.7084 -10.5843 -10.5843 -10.1012 -10.1012 -8.1162 -8.1162 -7.4511 -7.4511 -7.2846 -7.2846 -7.2472 -7.2472 -6.5888 -6.5888 -6.4563 -6.4563 -6.3355 -6.3355 -2.5491 -2.5491 -2.1127 -2.1127 -1.9340 -1.9340 -1.7423 -1.7423 -0.8151 -0.8151 -0.2553 -0.2553 -0.1236 -0.1236 0.0694 0.0694 0.2219 0.2219 0.2728 0.2728 0.5312 0.5312 3.7126 3.7126 4.1695 4.1695 4.4349 4.4349 5.4916 5.4916 5.8423 5.8423 5.9881 5.9881 6.3175 6.3175 6.5138 6.5138 6.6580 6.6580 6.6896 6.6896 6.8916 6.8916 7.0414 7.0414 7.1292 7.1292 7.1748 7.1748 7.4954 7.4954 7.5333 7.5333 7.7709 7.7709 7.7960 7.7960 8.0044 8.0044 8.0698 8.0698 8.1044 8.1044 8.4783 8.4783 8.8494 8.8494 8.9800 8.9800 9.0150 9.0150 9.1628 9.1628 9.2483 9.2483 9.4354 9.4354 9.5750 9.5750 9.8800 9.8800 10.1732 10.1732 13.0323 13.0323 13.0881 13.0881 15.0277 15.0277 15.1668 15.1668 15.4150 15.4150 15.6027 15.6027 15.8478 15.8478 15.9201 15.9201 15.9540 15.9540 16.8999 16.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 6833 PWs) bands (ev): -30.3324 -30.3324 -15.6835 -15.6835 -15.6608 -15.6608 -11.6099 -11.6099 -10.4266 -10.4266 -10.2325 -10.2325 -7.9706 -7.9706 -7.5828 -7.5828 -7.2577 -7.2577 -6.8680 -6.8680 -6.7372 -6.7372 -6.6737 -6.6737 -6.4610 -6.4610 -2.4355 -2.4355 -2.1497 -2.1497 -2.0187 -2.0187 -1.7686 -1.7686 -0.6106 -0.6106 -0.3882 -0.3882 -0.3032 -0.3032 0.1207 0.1207 0.1839 0.1839 0.2634 0.2634 0.4336 0.4336 4.1992 4.1992 5.1077 5.1077 5.2264 5.2264 5.5245 5.5245 5.5629 5.5629 5.6726 5.6726 6.3476 6.3476 6.4903 6.4903 6.6971 6.6971 6.7048 6.7048 7.2088 7.2088 7.3105 7.3105 7.4441 7.4441 7.4868 7.4868 7.5679 7.5679 7.8137 7.8137 7.8641 7.8641 8.0148 8.0148 8.0866 8.0866 8.3608 8.3608 8.4810 8.4810 8.4912 8.4912 8.5090 8.5090 8.6124 8.6124 8.7197 8.7197 8.9768 8.9768 9.1183 9.1183 9.2204 9.2204 9.2388 9.2388 9.9171 9.9171 10.0061 10.0061 11.8241 11.8241 13.9385 13.9385 14.2398 14.2398 14.4437 14.4437 15.2774 15.2774 15.4087 15.4087 15.6072 15.6072 15.9195 15.9195 16.1006 16.1006 16.4417 16.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1034 ( 6833 PWs) bands (ev): -30.3324 -30.3324 -15.6838 -15.6838 -15.6605 -15.6605 -11.6100 -11.6100 -10.4267 -10.4267 -10.2325 -10.2325 -7.9704 -7.9704 -7.5809 -7.5809 -7.2536 -7.2536 -6.8798 -6.8798 -6.7406 -6.7406 -6.6737 -6.6737 -6.4517 -6.4517 -2.4365 -2.4365 -2.1497 -2.1497 -2.0187 -2.0187 -1.7691 -1.7691 -0.6146 -0.6146 -0.3859 -0.3859 -0.3030 -0.3030 0.1210 0.1210 0.1856 0.1856 0.2648 0.2648 0.4354 0.4354 4.2054 4.2054 5.0787 5.0787 5.2466 5.2466 5.5230 5.5230 5.5637 5.5637 5.6376 5.6376 6.3777 6.3777 6.4964 6.4964 6.6810 6.6810 6.7122 6.7122 7.1231 7.1231 7.3551 7.3551 7.4692 7.4692 7.5517 7.5517 7.5842 7.5842 7.8289 7.8289 7.8467 7.8467 8.0110 8.0110 8.1154 8.1154 8.3614 8.3614 8.4518 8.4518 8.4873 8.4873 8.4985 8.4985 8.6084 8.6084 8.6681 8.6681 8.9696 8.9696 9.1458 9.1458 9.1989 9.1989 9.2393 9.2393 9.9177 9.9177 10.0058 10.0058 11.8710 11.8710 13.9007 13.9007 14.2747 14.2747 14.4008 14.4008 15.2230 15.2230 15.5160 15.5160 15.7078 15.7078 15.9366 15.9366 16.2186 16.2186 16.3105 16.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6837 PWs) bands (ev): -30.3249 -30.3249 -15.6274 -15.6274 -15.6062 -15.6062 -11.6709 -11.6709 -10.5183 -10.5183 -10.2735 -10.2735 -8.0371 -8.0371 -7.3521 -7.3521 -7.2040 -7.2040 -7.0387 -7.0387 -6.6661 -6.6661 -6.5525 -6.5525 -6.4072 -6.4072 -2.5246 -2.5246 -2.1834 -2.1834 -1.9834 -1.9834 -1.8180 -1.8180 -0.7441 -0.7441 -0.4391 -0.4391 -0.2937 -0.2937 0.0613 0.0613 0.1610 0.1610 0.2794 0.2794 0.4564 0.4564 3.9717 3.9717 4.3432 4.3432 4.6822 4.6822 5.4395 5.4395 5.5626 5.5626 5.7029 5.7029 6.0746 6.0746 6.1529 6.1529 6.3750 6.3750 6.4758 6.4758 7.0474 7.0474 7.0783 7.0783 7.3332 7.3332 7.3734 7.3734 7.4680 7.4680 7.6898 7.6898 7.9428 7.9428 8.0767 8.0767 8.2045 8.2045 8.3057 8.3057 8.4410 8.4410 8.6379 8.6379 8.7380 8.7380 8.8771 8.8771 9.0475 9.0475 9.0881 9.0881 9.2006 9.2006 9.2323 9.2323 9.6609 9.6609 10.4077 10.4077 10.6784 10.6784 12.3591 12.3591 14.3145 14.3145 14.5320 14.5320 15.0610 15.0610 15.3587 15.3587 15.6741 15.6741 15.7190 15.7190 15.8702 15.8702 16.1107 16.1107 16.3714 16.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7840 0.7840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1034 ( 6842 PWs) bands (ev): -30.3249 -30.3249 -15.6277 -15.6277 -15.6059 -15.6059 -11.6710 -11.6710 -10.5183 -10.5183 -10.2736 -10.2736 -8.0377 -8.0377 -7.3499 -7.3499 -7.1957 -7.1957 -7.0471 -7.0471 -6.6719 -6.6719 -6.5554 -6.5554 -6.3998 -6.3998 -2.5246 -2.5246 -2.1837 -2.1837 -1.9836 -1.9836 -1.8183 -1.8183 -0.7454 -0.7454 -0.4395 -0.4395 -0.2944 -0.2944 0.0620 0.0620 0.1620 0.1620 0.2824 0.2824 0.4570 0.4570 3.9986 3.9986 4.2903 4.2903 4.7069 4.7069 5.4371 5.4371 5.5673 5.5673 5.6884 5.6884 6.0497 6.0497 6.1785 6.1785 6.3394 6.3394 6.5121 6.5121 6.9370 6.9370 7.1797 7.1797 7.3645 7.3645 7.4036 7.4036 7.4900 7.4900 7.6783 7.6783 7.9150 7.9150 8.1052 8.1052 8.2232 8.2232 8.3112 8.3112 8.4043 8.4043 8.5475 8.5475 8.7818 8.7818 8.8712 8.8712 9.0043 9.0043 9.0717 9.0717 9.2103 9.2103 9.2976 9.2976 9.6445 9.6445 10.4118 10.4118 10.6672 10.6672 12.4212 12.4212 14.3430 14.3430 14.5143 14.5143 14.9750 14.9750 15.3532 15.3532 15.5995 15.5995 15.7250 15.7250 15.9296 15.9296 16.1395 16.1395 16.4526 16.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7295 0.7295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 6836 PWs) bands (ev): -30.3211 -30.3211 -15.5988 -15.5988 -15.5783 -15.5783 -11.7183 -11.7183 -10.5773 -10.5773 -10.2292 -10.2292 -8.0732 -8.0732 -7.4122 -7.4122 -7.1707 -7.1707 -7.0299 -7.0299 -6.6174 -6.6174 -6.4606 -6.4606 -6.3809 -6.3809 -2.5683 -2.5683 -2.1922 -2.1922 -1.9655 -1.9655 -1.8334 -1.8334 -0.8183 -0.8183 -0.4356 -0.4356 -0.2986 -0.2986 0.0240 0.0240 0.1810 0.1810 0.2742 0.2742 0.4372 0.4372 3.7911 3.7911 4.0517 4.0517 4.3565 4.3565 5.4268 5.4268 5.6458 5.6458 5.7496 5.7496 5.8186 5.8186 5.8712 5.8712 6.3488 6.3488 6.6174 6.6174 6.9205 6.9205 7.0930 7.0930 7.3023 7.3023 7.3546 7.3546 7.4747 7.4747 7.7993 7.7993 7.8328 7.8328 7.9391 7.9391 8.2545 8.2545 8.2761 8.2761 8.4859 8.4859 8.7032 8.7032 8.9089 8.9089 8.9246 8.9246 8.9454 8.9454 9.1318 9.1318 9.2563 9.2563 9.4214 9.4214 9.8556 9.8556 10.4952 10.4952 10.8628 10.8628 12.7183 12.7183 13.7068 13.7068 14.5188 14.5188 15.0590 15.0590 15.3158 15.3158 15.5978 15.5978 16.2597 16.2597 16.3248 16.3248 16.5770 16.5770 16.6190 16.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1034 ( 6826 PWs) bands (ev): -30.3211 -30.3211 -15.5991 -15.5991 -15.5780 -15.5780 -11.7183 -11.7183 -10.5773 -10.5773 -10.2292 -10.2292 -8.0750 -8.0750 -7.3965 -7.3965 -7.1880 -7.1880 -7.0254 -7.0254 -6.6257 -6.6257 -6.4642 -6.4642 -6.3699 -6.3699 -2.5692 -2.5692 -2.1921 -2.1921 -1.9655 -1.9655 -1.8336 -1.8336 -0.8208 -0.8208 -0.4364 -0.4364 -0.2996 -0.2996 0.0259 0.0259 0.1827 0.1827 0.2784 0.2784 0.4373 0.4373 3.8419 3.8419 3.9689 3.9689 4.3873 4.3873 5.4242 5.4242 5.6410 5.6410 5.7578 5.7578 5.7941 5.7941 5.8801 5.8801 6.3146 6.3146 6.6372 6.6372 6.8928 6.8928 7.1402 7.1402 7.3330 7.3330 7.3734 7.3734 7.4857 7.4857 7.7298 7.7298 7.8732 7.8732 7.9320 7.9320 8.3013 8.3013 8.3349 8.3349 8.4892 8.4892 8.5329 8.5329 8.8822 8.8822 8.9570 8.9570 9.0378 9.0378 9.1127 9.1127 9.1738 9.1738 9.4691 9.4691 9.8428 9.8428 10.5000 10.5000 10.8433 10.8433 12.8209 12.8209 13.7120 13.7120 14.4170 14.4170 15.0412 15.0412 15.3460 15.3460 15.6086 15.6086 16.1786 16.1786 16.3305 16.3305 16.5883 16.5883 16.6139 16.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6865 PWs) bands (ev): -30.3174 -30.3174 -15.5796 -15.5796 -15.5586 -15.5586 -11.7205 -11.7205 -10.6047 -10.6047 -10.3190 -10.3190 -8.0043 -8.0043 -7.3039 -7.3039 -6.9696 -6.9696 -6.8956 -6.8956 -6.7490 -6.7490 -6.4397 -6.4397 -6.3944 -6.3944 -2.5865 -2.5865 -2.3892 -2.3892 -1.9994 -1.9994 -1.8928 -1.8928 -0.7900 -0.7900 -0.6826 -0.6826 -0.5515 -0.5515 -0.0589 -0.0589 0.2315 0.2315 0.3074 0.3074 0.3448 0.3448 3.6001 3.6001 4.3487 4.3487 4.3610 4.3610 5.0186 5.0186 5.1305 5.1305 5.3446 5.3446 5.7517 5.7517 6.0326 6.0326 6.1607 6.1607 6.3673 6.3673 6.9746 6.9746 7.0103 7.0103 7.0739 7.0739 7.2759 7.2759 7.3769 7.3769 7.9828 7.9828 8.3945 8.3945 8.5176 8.5176 8.5260 8.5260 8.5822 8.5822 8.7081 8.7081 8.7854 8.7854 8.8092 8.8092 8.9273 8.9273 8.9571 8.9571 9.2352 9.2352 9.3360 9.3360 9.5223 9.5223 9.5776 9.5776 11.5393 11.5393 11.6679 11.6679 12.2583 12.2583 14.0290 14.0290 14.5642 14.5642 15.2359 15.2359 15.4297 15.4297 15.5837 15.5837 15.6696 15.6696 16.2349 16.2349 16.4607 16.4607 16.7145 16.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1034 ( 6852 PWs) bands (ev): -30.3174 -30.3174 -15.5798 -15.5798 -15.5583 -15.5583 -11.7205 -11.7205 -10.6047 -10.6047 -10.3191 -10.3191 -8.0047 -8.0047 -7.3014 -7.3014 -6.9759 -6.9759 -6.8956 -6.8956 -6.7413 -6.7413 -6.4374 -6.4374 -6.4005 -6.4005 -2.5858 -2.5858 -2.3901 -2.3901 -1.9993 -1.9993 -1.8930 -1.8930 -0.7892 -0.7892 -0.6853 -0.6853 -0.5522 -0.5522 -0.0569 -0.0569 0.2326 0.2326 0.3093 0.3093 0.3451 0.3451 3.6108 3.6108 4.2252 4.2252 4.4789 4.4789 5.0186 5.0186 5.1303 5.1303 5.3199 5.3199 5.7813 5.7813 5.9983 5.9983 6.1824 6.1824 6.3767 6.3767 6.8654 6.8654 7.0252 7.0252 7.1277 7.1277 7.3264 7.3264 7.4180 7.4180 7.9782 7.9782 8.3638 8.3638 8.4513 8.4513 8.5099 8.5099 8.5951 8.5951 8.6886 8.6886 8.7000 8.7000 8.8414 8.8414 8.9570 8.9570 9.0704 9.0704 9.2330 9.2330 9.2831 9.2831 9.5255 9.5255 9.5827 9.5827 11.5389 11.5389 11.6680 11.6680 12.4084 12.4084 13.8400 13.8400 14.6193 14.6193 15.1138 15.1138 15.3653 15.3653 15.5430 15.5430 15.7539 15.7539 16.3891 16.3891 16.5160 16.5160 16.8129 16.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 6866 PWs) bands (ev): -30.3137 -30.3137 -15.5553 -15.5553 -15.5344 -15.5344 -11.7584 -11.7584 -10.6786 -10.6786 -10.2663 -10.2663 -7.9889 -7.9889 -7.2864 -7.2864 -7.0583 -7.0583 -6.8701 -6.8701 -6.5808 -6.5808 -6.4016 -6.4016 -6.3455 -6.3455 -2.6430 -2.6430 -2.4711 -2.4711 -2.0391 -2.0391 -1.8821 -1.8821 -0.9331 -0.9331 -0.7141 -0.7141 -0.6394 -0.6394 -0.0929 -0.0929 0.2467 0.2467 0.2862 0.2862 0.3336 0.3336 3.2662 3.2662 4.0441 4.0441 4.5030 4.5030 4.9191 4.9191 5.0672 5.0672 5.0956 5.0956 5.6671 5.6671 5.9716 5.9716 6.2579 6.2579 6.3695 6.3695 6.8809 6.8809 6.9344 6.9344 7.0225 7.0225 7.2500 7.2500 7.3889 7.3889 8.3556 8.3556 8.3691 8.3691 8.4116 8.4116 8.4575 8.4575 8.4800 8.4800 8.8149 8.8149 8.8745 8.8745 9.0429 9.0429 9.0600 9.0600 9.0768 9.0768 9.3676 9.3676 9.4380 9.4380 9.4751 9.4751 9.7475 9.7475 11.9112 11.9112 12.0330 12.0330 12.0822 12.0822 13.8077 13.8077 14.6687 14.6687 15.1098 15.1098 15.2471 15.2471 15.6337 15.6337 15.6765 15.6765 16.2020 16.2020 16.7383 16.7383 17.1524 17.1525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1034 ( 6862 PWs) bands (ev): -30.3137 -30.3137 -15.5555 -15.5555 -15.5342 -15.5342 -11.7584 -11.7584 -10.6786 -10.6786 -10.2663 -10.2663 -7.9895 -7.9895 -7.2808 -7.2808 -7.0646 -7.0646 -6.8716 -6.8716 -6.5746 -6.5746 -6.4021 -6.4021 -6.3483 -6.3483 -2.6435 -2.6435 -2.4713 -2.4713 -2.0390 -2.0390 -1.8822 -1.8822 -0.9332 -0.9332 -0.7157 -0.7157 -0.6433 -0.6433 -0.0888 -0.0888 0.2494 0.2494 0.2867 0.2867 0.3360 0.3360 3.2680 3.2680 4.0239 4.0239 4.5240 4.5240 4.9177 4.9177 5.0664 5.0664 5.0697 5.0697 5.6985 5.6985 5.9712 5.9712 6.2280 6.2280 6.3938 6.3938 6.7987 6.7987 6.9801 6.9801 7.0186 7.0186 7.3138 7.3138 7.4170 7.4170 8.3120 8.3120 8.3418 8.3418 8.4175 8.4175 8.4326 8.4326 8.4971 8.4971 8.8051 8.8051 8.8500 8.8500 9.0282 9.0282 9.0525 9.0525 9.1771 9.1771 9.3372 9.3372 9.4218 9.4218 9.4505 9.4505 9.7550 9.7550 11.9123 11.9123 12.0199 12.0199 12.3109 12.3109 13.5357 13.5357 14.7071 14.7071 15.1014 15.1014 15.2662 15.2662 15.3931 15.3931 15.8615 15.8615 16.4425 16.4425 16.7449 16.7449 16.9406 16.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 6880 PWs) bands (ev): -30.3100 -30.3100 -15.5332 -15.5332 -15.5121 -15.5121 -11.7900 -11.7900 -10.7500 -10.7500 -10.2221 -10.2221 -7.9451 -7.9451 -7.2192 -7.2192 -7.0031 -7.0031 -6.9973 -6.9973 -6.4220 -6.4220 -6.4135 -6.4135 -6.2408 -6.2408 -2.6959 -2.6959 -2.6286 -2.6286 -2.1166 -2.1166 -1.8420 -1.8420 -1.0558 -1.0558 -0.9146 -0.9146 -0.6493 -0.6493 -0.1329 -0.1329 0.2089 0.2089 0.2754 0.2754 0.3864 0.3864 2.9294 2.9294 3.7688 3.7688 4.7822 4.7822 4.8569 4.8569 4.9103 4.9103 5.0517 5.0517 5.6407 5.6407 6.0525 6.0525 6.0904 6.0904 6.3618 6.3618 6.7667 6.7667 6.7685 6.7685 6.8054 6.8054 6.8671 6.8671 7.2984 7.2984 8.5008 8.5008 8.5823 8.5823 8.6082 8.6082 8.6859 8.6859 8.7053 8.7053 8.8523 8.8523 8.9282 8.9282 9.0620 9.0620 9.3431 9.3431 9.3675 9.3675 9.4216 9.4216 9.5863 9.5863 9.6428 9.6428 9.6893 9.6893 11.6979 11.6979 12.4737 12.4737 12.5382 12.5382 13.5485 13.5485 14.9207 14.9207 15.2267 15.2267 15.2449 15.2449 15.2597 15.2597 15.7071 15.7071 15.7876 15.7876 17.0696 17.0696 17.1630 17.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1034 ( 6876 PWs) bands (ev): -30.3100 -30.3100 -15.5334 -15.5334 -15.5119 -15.5119 -11.7900 -11.7900 -10.7500 -10.7500 -10.2222 -10.2222 -7.9451 -7.9451 -7.2193 -7.2193 -7.0031 -7.0031 -6.9972 -6.9972 -6.4247 -6.4247 -6.4105 -6.4105 -6.2408 -6.2408 -2.6976 -2.6976 -2.6278 -2.6278 -2.1166 -2.1166 -1.8420 -1.8420 -1.0555 -1.0555 -0.9149 -0.9149 -0.6605 -0.6605 -0.1248 -0.1248 0.2092 0.2092 0.2830 0.2830 0.3880 0.3880 2.9263 2.9263 3.7686 3.7686 4.7671 4.7671 4.8306 4.8306 4.9105 4.9105 5.0577 5.0577 5.6782 5.6782 6.1046 6.1046 6.1190 6.1190 6.3145 6.3145 6.6032 6.6032 6.6494 6.6494 6.9394 6.9394 6.9572 6.9572 7.3850 7.3850 8.5013 8.5013 8.5811 8.5811 8.6097 8.6097 8.6767 8.6767 8.7053 8.7053 8.7907 8.7907 8.7982 8.7982 9.2099 9.2099 9.3372 9.3372 9.3616 9.3616 9.4215 9.4215 9.5001 9.5001 9.6459 9.6459 9.6945 9.6945 12.0143 12.0143 12.4737 12.4737 12.5383 12.5383 13.1759 13.1759 14.9331 14.9331 15.2340 15.2340 15.2429 15.2429 15.2712 15.2712 15.7821 15.7821 16.0911 16.0911 16.7408 16.7408 16.8536 16.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.4253 ev ! total energy = -798.57762737 Ry Harris-Foulkes estimate = -798.57762737 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.15374325 Ry hartree contribution = 245.15378356 Ry xc contribution = -232.78403855 Ry ewald contribution = -504.79337227 Ry smearing contrib. (-TS) = -0.00025686 Ry convergence has been achieved in 21 iterations Writing output data file Ba2YTlCu2O7.save init_run : 2.94s CPU 3.09s WALL ( 1 calls) electrons : 192.34s CPU 195.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.32s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 166.11s CPU 168.03s WALL ( 21 calls) sum_band : 21.49s CPU 22.22s WALL ( 21 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.10s CPU 0.11s WALL ( 22 calls) newd : 4.62s CPU 5.29s WALL ( 22 calls) mix_rho : 0.10s CPU 0.11s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.47s WALL ( 860 calls) cegterg : 159.71s CPU 161.42s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.78s CPU 3.75s WALL ( 420 calls) addusdens : 3.79s CPU 4.34s WALL ( 21 calls) Called by *egterg: h_psi : 66.20s CPU 67.18s WALL ( 2142 calls) s_psi : 13.24s CPU 13.30s WALL ( 2142 calls) g_psi : 0.18s CPU 0.21s WALL ( 1702 calls) cdiaghg : 58.19s CPU 58.95s WALL ( 2122 calls) cegterg:over : 8.33s CPU 8.30s WALL ( 1702 calls) cegterg:upda : 7.21s CPU 7.10s WALL ( 1702 calls) cegterg:last : 2.44s CPU 2.46s WALL ( 420 calls) cdiaghg:chol : 3.59s CPU 3.65s WALL ( 2122 calls) cdiaghg:inve : 2.79s CPU 2.79s WALL ( 2122 calls) cdiaghg:para : 4.93s CPU 5.05s WALL ( 4244 calls) Called by h_psi: h_psi:vloc : 44.61s CPU 45.55s WALL ( 2142 calls) h_psi:vnl : 21.31s CPU 21.34s WALL ( 2142 calls) add_vuspsi : 11.52s CPU 11.43s WALL ( 2142 calls) General routines calbec : 13.55s CPU 13.71s WALL ( 2562 calls) fft : 0.58s CPU 0.61s WALL ( 666 calls) ffts : 0.04s CPU 0.03s WALL ( 172 calls) fftw : 48.83s CPU 49.83s WALL ( 674452 calls) interpolate : 0.08s CPU 0.10s WALL ( 172 calls) Parallel routines fft_scatter : 24.68s CPU 24.98s WALL ( 675290 calls) PWSCF : 3m22.17s CPU 3m27.26s WALL This run was terminated on: 14:10: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=