Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:27 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 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 38 22 6 2102 922 148 Max 39 23 7 2112 945 157 Sum 1369 793 241 75867 33535 5499 bravais-lattice index = 14 lattice parameter (alat) = 7.3038 a.u. unit-cell volume = 770.4260 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 5 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 7.303791 celldm(2)= 1.000000 celldm(3)= 1.977361 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 1.977361 ) 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 0.505725 ) 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 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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. # 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) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 8 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 [0,0,1] 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] 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 inv. 180 deg rotation - cart. axis [1,-1,0] 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 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 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 0.1685749), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1685749), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1685749), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1685749), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1685749), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1685749), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1685749), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1685749), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1685749), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1685749), 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: 75867 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 33535 G-vectors FFT dimensions: ( 32, 32, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 242, 84) NL pseudopotentials 0.38 Mb ( 121, 207) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2104) G-vector shells 0.01 Mb ( 1071) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 242, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.53 Mb ( 207, 2, 84) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 69.97812, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 12.4 secs total energy = -490.03882727 Ry Harris-Foulkes estimate = -493.44156306 Ry estimated scf accuracy < 4.18508498 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.8 secs total energy = -489.55601976 Ry Harris-Foulkes estimate = -497.71031195 Ry estimated scf accuracy < 24.10331138 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.7 secs total energy = -492.59099322 Ry Harris-Foulkes estimate = -493.58374749 Ry estimated scf accuracy < 3.79651040 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 1.1 total cpu time spent up to now is 30.1 secs total energy = -492.76039812 Ry Harris-Foulkes estimate = -492.84494474 Ry estimated scf accuracy < 0.78875898 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.2 total cpu time spent up to now is 34.8 secs total energy = -492.70317590 Ry Harris-Foulkes estimate = -492.94776545 Ry estimated scf accuracy < 1.82944992 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.6 total cpu time spent up to now is 38.8 secs total energy = -492.84542227 Ry Harris-Foulkes estimate = -492.92801257 Ry estimated scf accuracy < 0.99104475 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.4 total cpu time spent up to now is 42.4 secs total energy = -492.87725575 Ry Harris-Foulkes estimate = -492.87960179 Ry estimated scf accuracy < 0.04542183 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 5.0 total cpu time spent up to now is 49.4 secs total energy = -492.87849590 Ry Harris-Foulkes estimate = -492.89506011 Ry estimated scf accuracy < 0.26849449 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -492.88925713 Ry Harris-Foulkes estimate = -492.89197754 Ry estimated scf accuracy < 0.04615937 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 56.3 secs total energy = -492.88738445 Ry Harris-Foulkes estimate = -492.89005308 Ry estimated scf accuracy < 0.02964795 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 59.7 secs total energy = -492.88759961 Ry Harris-Foulkes estimate = -492.88965999 Ry estimated scf accuracy < 0.06400279 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.1 secs total energy = -492.88904523 Ry Harris-Foulkes estimate = -492.88926324 Ry estimated scf accuracy < 0.00919259 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.6 secs total energy = -492.88902624 Ry Harris-Foulkes estimate = -492.88919004 Ry estimated scf accuracy < 0.00195031 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.79E-06, avg # of iterations = 3.2 total cpu time spent up to now is 70.8 secs total energy = -492.88900059 Ry Harris-Foulkes estimate = -492.88931462 Ry estimated scf accuracy < 0.01375273 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 1.5 total cpu time spent up to now is 74.6 secs total energy = -492.88919973 Ry Harris-Foulkes estimate = -492.88920291 Ry estimated scf accuracy < 0.00047065 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-07, avg # of iterations = 2.8 total cpu time spent up to now is 78.8 secs total energy = -492.88921087 Ry Harris-Foulkes estimate = -492.88921490 Ry estimated scf accuracy < 0.00033642 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 1.2 total cpu time spent up to now is 82.3 secs total energy = -492.88921257 Ry Harris-Foulkes estimate = -492.88921570 Ry estimated scf accuracy < 0.00013787 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 1.3 total cpu time spent up to now is 85.9 secs total energy = -492.88921559 Ry Harris-Foulkes estimate = -492.88921577 Ry estimated scf accuracy < 0.00001855 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.2 total cpu time spent up to now is 90.6 secs total energy = -492.88921758 Ry Harris-Foulkes estimate = -492.88921785 Ry estimated scf accuracy < 0.00000996 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 94.0 secs total energy = -492.88921782 Ry Harris-Foulkes estimate = -492.88921789 Ry estimated scf accuracy < 0.00000021 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 100.6 secs total energy = -492.88921797 Ry Harris-Foulkes estimate = -492.88921797 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.5 secs total energy = -492.88921797 Ry Harris-Foulkes estimate = -492.88921797 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 3.3 total cpu time spent up to now is 110.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4207 PWs) bands (ev): -30.7050 -30.7050 -15.6795 -15.6795 -11.8672 -11.8672 -10.6583 -10.6583 -10.2604 -10.2604 -8.1064 -8.1064 -7.1919 -7.1919 -6.9813 -6.9813 -6.4406 -6.4406 -6.3318 -6.3318 -2.1376 -2.1376 -0.2629 -0.2629 -0.0304 -0.0304 5.3086 5.3086 5.3438 5.3438 5.3554 5.3554 5.8189 5.8189 5.8742 5.8742 6.3001 6.3001 6.4143 6.4143 7.5462 7.5462 7.8183 7.8183 7.8489 7.8489 7.9435 7.9435 7.9955 7.9955 8.0961 8.0961 8.2059 8.2059 8.6636 8.6636 8.7254 8.7254 9.2452 9.2452 9.3379 9.3379 9.4728 9.4728 9.5290 9.5290 9.5471 9.5471 10.6730 10.6730 10.7355 10.7355 11.1768 11.1768 11.6002 11.6002 13.4632 13.4632 13.7752 13.7752 14.3595 14.3595 15.5690 15.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9669 0.9669 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 0.1686 ( 4148 PWs) bands (ev): -30.7050 -30.7050 -15.6806 -15.6806 -11.8631 -11.8631 -10.6516 -10.6516 -10.2604 -10.2604 -8.1455 -8.1455 -7.1914 -7.1914 -6.9683 -6.9683 -6.4414 -6.4414 -6.3060 -6.3060 -2.1489 -2.1489 -0.2881 -0.2881 -0.0324 -0.0324 5.3697 5.3697 5.3979 5.3979 5.5278 5.5278 5.7983 5.7983 5.8490 5.8490 6.2760 6.2760 6.4683 6.4683 7.3156 7.3156 7.7838 7.7838 7.8706 7.8706 7.9392 7.9392 7.9983 7.9983 8.0949 8.0949 8.1746 8.1746 8.5689 8.5689 8.6461 8.6461 9.2825 9.2825 9.3729 9.3729 9.5082 9.5082 9.5207 9.5207 9.5314 9.5314 10.6740 10.6740 10.7373 10.7373 11.1662 11.1662 11.5710 11.5710 13.6565 13.6565 13.9888 13.9888 14.9031 14.9031 15.8950 15.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9624 0.9624 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 ( 4196 PWs) bands (ev): -30.7017 -30.7017 -15.6499 -15.6499 -11.8763 -11.8744 -10.6821 -10.6747 -10.3470 -10.3447 -7.9641 -7.9209 -7.2072 -7.1878 -6.9874 -6.9213 -6.4738 -6.4648 -6.4153 -6.4150 -2.1132 -2.1074 -0.2488 -0.2404 0.0005 0.0014 5.2428 5.2554 5.3677 5.3922 5.4413 5.4415 5.6260 5.6369 5.8717 5.8768 6.2671 6.2716 6.4714 6.4783 7.3581 7.3824 7.4296 7.4759 7.6717 7.6878 7.7046 7.7275 7.8833 7.9064 7.9408 7.9952 8.0305 8.0340 8.5696 8.5872 8.7114 8.7365 8.7693 8.8179 9.2564 9.2990 9.4555 9.4883 9.9036 9.9588 9.9616 9.9720 10.3623 10.4137 10.6927 10.6934 11.5145 11.5162 11.7550 11.7994 13.9608 13.9629 14.3480 14.3502 14.8249 14.8262 15.5198 15.5205 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 0.9985 0.9985 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 0.1686 ( 4169 PWs) bands (ev): -30.7017 -30.7017 -15.6509 -15.6508 -11.8733 -11.8713 -10.6764 -10.6689 -10.3470 -10.3446 -7.9918 -7.9508 -7.2129 -7.1909 -6.9871 -6.9206 -6.4679 -6.4544 -6.3950 -6.3910 -2.1211 -2.1143 -0.2664 -0.2566 0.0011 0.0020 5.2325 5.2517 5.4258 5.4644 5.4800 5.4800 5.7563 5.7610 5.8578 5.8598 6.2393 6.2418 6.4892 6.4960 7.0557 7.0744 7.4498 7.4978 7.6604 7.6694 7.7200 7.7494 7.8077 7.8292 7.9366 7.9532 8.1412 8.2039 8.5194 8.5272 8.7007 8.7583 8.8473 8.8763 9.2644 9.3109 9.5286 9.5434 9.9146 9.9633 9.9687 9.9866 10.3446 10.4007 10.6925 10.6943 11.4692 11.4737 11.6955 11.7506 14.0488 14.0521 14.5132 14.5142 15.2759 15.2773 15.5204 15.5205 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 0.9985 0.9983 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 ( 4190 PWs) bands (ev): -30.6950 -30.6950 -15.5893 -15.5893 -11.9173 -11.9152 -10.7551 -10.7487 -10.3951 -10.3921 -7.6892 -7.6356 -7.3413 -7.3304 -6.9062 -6.8351 -6.6030 -6.5784 -6.4493 -6.4137 -2.0558 -2.0496 -0.2089 -0.1987 0.0824 0.0844 4.9510 4.9544 5.0915 5.1103 5.6282 5.6375 5.7052 5.7055 5.9471 5.9585 6.1402 6.1517 6.5472 6.5586 6.8615 6.8796 7.1387 7.1439 7.1931 7.2106 7.3515 7.3659 7.5019 7.5163 7.5894 7.6191 7.8484 7.8516 8.1564 8.1592 8.8808 8.9395 8.9928 9.1157 9.2760 9.3383 9.4484 9.5175 9.9992 10.0346 10.4656 10.5123 10.5278 10.5503 10.6807 10.6961 11.5987 11.6014 11.9334 11.9712 14.7086 14.7099 15.4309 15.4316 15.5764 15.5828 15.8669 15.8701 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 0.9994 0.9981 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 0.1686 ( 4192 PWs) bands (ev): -30.6950 -30.6950 -15.5901 -15.5901 -11.9156 -11.9135 -10.7513 -10.7449 -10.3937 -10.3908 -7.7019 -7.6528 -7.3789 -7.3646 -6.8699 -6.7863 -6.5684 -6.5524 -6.4770 -6.4362 -2.0614 -2.0547 -0.2203 -0.2096 0.0828 0.0849 4.8875 4.8893 5.1373 5.1532 5.7320 5.7365 5.8900 5.8917 5.9577 5.9667 6.0897 6.0938 6.5065 6.5155 6.8667 6.8716 6.8879 6.9031 7.0730 7.0881 7.2494 7.2715 7.5005 7.5145 7.5757 7.6010 7.8821 7.8894 8.5340 8.5504 8.8726 8.9375 8.9948 9.0822 9.2703 9.3380 9.5499 9.5849 10.0360 10.0901 10.4359 10.5001 10.5153 10.5310 10.6769 10.6958 11.4595 11.4743 11.8551 11.8873 14.8104 14.8117 15.4338 15.4338 15.7670 15.7679 15.9777 15.9856 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 0.9995 0.9981 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 ( 4172 PWs) bands (ev): -30.6917 -30.6917 -15.5583 -15.5583 -11.9492 -11.9492 -10.7882 -10.7882 -10.3808 -10.3808 -7.5338 -7.5338 -7.4333 -7.4333 -6.9023 -6.9023 -6.5744 -6.5744 -6.4244 -6.4244 -2.0224 -2.0224 -0.1799 -0.1799 0.1328 0.1328 4.7870 4.7870 4.9222 4.9222 5.5939 5.5939 5.9517 5.9517 6.0403 6.0403 6.0673 6.0673 6.4688 6.4688 6.7788 6.7788 6.7920 6.7920 6.8993 6.8993 7.2851 7.2851 7.3535 7.3535 7.4239 7.4239 7.9155 7.9155 8.0512 8.0512 8.9537 8.9537 9.2859 9.2859 9.3563 9.3563 9.4604 9.4604 9.9291 9.9291 10.6628 10.6628 10.7246 10.7246 10.8132 10.8132 11.5994 11.5994 11.8824 11.8824 14.8885 14.8885 15.3938 15.3938 16.2501 16.2501 16.3072 16.3072 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 0.9998 0.9998 0.9849 0.9849 0.0882 0.0882 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 0.1686 ( 4188 PWs) bands (ev): -30.6917 -30.6917 -15.5590 -15.5590 -11.9479 -11.9479 -10.7848 -10.7848 -10.3792 -10.3792 -7.5753 -7.5753 -7.4565 -7.4565 -6.7936 -6.7936 -6.5674 -6.5674 -6.4775 -6.4775 -2.0297 -2.0297 -0.1942 -0.1942 0.1317 0.1317 4.7157 4.7157 4.9802 4.9802 5.8981 5.8981 5.9539 5.9539 6.0378 6.0378 6.1163 6.1163 6.4655 6.4655 6.6681 6.6681 6.7357 6.7357 6.8281 6.8281 6.9243 6.9243 7.2907 7.2907 7.5126 7.5126 7.8349 7.8349 8.4477 8.4477 8.9584 8.9584 9.2885 9.2885 9.3834 9.3834 9.5459 9.5459 9.9486 9.9486 10.6587 10.6587 10.7192 10.7192 10.7975 10.7975 11.3842 11.3842 11.8248 11.8248 15.1700 15.1700 15.3959 15.3959 16.1772 16.1772 16.5821 16.5821 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 0.9999 0.9999 0.9898 0.9898 0.2352 0.2352 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 ( 4171 PWs) bands (ev): -30.6984 -30.6984 -15.6221 -15.6221 -11.8870 -11.8839 -10.6674 -10.6604 -10.4589 -10.4581 -7.8245 -7.7526 -7.1693 -7.1623 -6.9795 -6.9230 -6.4804 -6.4775 -6.4713 -6.4698 -2.1336 -2.1333 -0.3252 -0.3250 0.0351 0.0364 5.1033 5.1129 5.2825 5.3051 5.5224 5.5237 5.6638 5.6660 5.7306 5.7513 6.2723 6.2737 6.6190 6.6238 6.8544 6.8710 6.9885 7.0032 7.5396 7.5758 7.6388 7.6504 7.6808 7.6922 7.9854 8.0535 8.1753 8.1833 8.6325 8.7281 8.8184 8.8189 8.8584 8.8997 8.9390 8.9457 9.4452 9.5369 10.1260 10.1315 10.2928 10.3163 10.4456 10.4804 10.5346 10.5918 11.7187 11.7520 12.0707 12.1060 14.2768 14.2780 14.9019 14.9048 15.1980 15.1983 15.3808 15.3823 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 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 0.1686 ( 4186 PWs) bands (ev): -30.6984 -30.6984 -15.6229 -15.6229 -11.8847 -11.8816 -10.6621 -10.6550 -10.4593 -10.4586 -7.8413 -7.7717 -7.1693 -7.1627 -6.9961 -6.9440 -6.4761 -6.4753 -6.4438 -6.4393 -2.1368 -2.1354 -0.3328 -0.3322 0.0365 0.0391 5.0193 5.0325 5.3215 5.3487 5.5297 5.5303 5.7306 5.7567 5.8565 5.8603 6.2828 6.2866 6.5462 6.5496 6.6612 6.6714 7.0216 7.0347 7.2812 7.2960 7.7026 7.7153 7.8921 7.8985 7.9694 8.0092 8.2522 8.3001 8.6455 8.6856 8.8102 8.8175 8.9238 8.9270 8.9783 8.9850 9.5725 9.6598 10.1318 10.1342 10.2881 10.3051 10.4208 10.4602 10.5064 10.5664 11.5703 11.6146 12.0603 12.0947 14.3116 14.3159 15.0268 15.0291 15.4017 15.4046 15.5438 15.5443 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 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 ( 4189 PWs) bands (ev): -30.6917 -30.6917 -15.5652 -15.5652 -11.9290 -11.9256 -10.7229 -10.7178 -10.5181 -10.5141 -7.5845 -7.5012 -7.2563 -7.2488 -6.8869 -6.8147 -6.6036 -6.5739 -6.4435 -6.4273 -2.1592 -2.1480 -0.3619 -0.3496 -0.0416 -0.0325 4.7143 4.7168 4.9670 4.9765 5.6096 5.6154 5.7406 5.7698 5.8470 5.8596 6.1535 6.1708 6.2021 6.2173 6.4509 6.4713 6.7599 6.7660 7.4084 7.4289 7.5052 7.5381 7.6026 7.6400 7.8139 7.8279 8.0856 8.1213 8.4701 8.5524 8.7309 8.8032 9.0431 9.1625 9.1947 9.2284 9.4196 9.5285 10.3686 10.4265 10.4946 10.5591 10.5805 10.6205 10.7953 10.8492 11.6935 11.7323 12.4552 12.4854 14.8614 14.8631 15.1203 15.1222 16.0505 16.0594 16.2947 16.2976 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 0.2642 0.0068 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 0.1686 ( 4199 PWs) bands (ev): -30.6917 -30.6917 -15.5659 -15.5659 -11.9277 -11.9243 -10.7202 -10.7152 -10.5165 -10.5126 -7.5914 -7.5114 -7.2801 -7.2693 -6.8749 -6.7966 -6.5677 -6.5457 -6.4658 -6.4488 -2.1593 -2.1487 -0.3655 -0.3535 -0.0378 -0.0297 4.6115 4.6128 5.0464 5.0566 5.6059 5.6117 5.7274 5.7529 5.9927 6.0016 6.1294 6.1342 6.2533 6.2636 6.4557 6.4607 6.6436 6.6484 6.9654 6.9869 7.5240 7.5385 7.8282 7.8448 7.9489 7.9899 8.1923 8.2238 8.5344 8.6176 8.8246 8.8505 9.0493 9.1250 9.2228 9.2379 9.5546 9.6554 10.3479 10.4162 10.4621 10.5226 10.5760 10.6063 10.7899 10.8395 11.4251 11.4780 12.4461 12.4762 14.9097 14.9125 15.2838 15.2855 16.0224 16.0556 16.1806 16.2053 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 0.3488 0.0138 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 ( 4188 PWs) bands (ev): -30.6884 -30.6884 -15.5361 -15.5361 -11.9606 -11.9582 -10.7725 -10.7724 -10.4879 -10.4854 -7.4760 -7.4717 -7.3245 -7.2688 -6.8272 -6.8219 -6.6313 -6.5713 -6.4086 -6.4016 -2.1590 -2.1421 -0.2977 -0.2905 -0.1639 -0.1514 4.5110 4.5120 4.7944 4.7962 5.6895 5.7018 5.7326 5.7442 5.8811 5.8924 5.9519 5.9620 6.1086 6.1158 6.2611 6.2791 6.8592 6.8622 7.2827 7.2899 7.4671 7.4867 7.6163 7.6652 7.6697 7.6721 8.2088 8.2306 8.4190 8.4247 8.6014 8.7358 9.2399 9.2968 9.3190 9.3568 9.4344 9.4722 10.3711 10.4304 10.7167 10.7666 10.7964 10.8149 10.8569 10.8651 11.6175 11.6493 12.5074 12.5377 14.9925 14.9965 15.0629 15.0651 16.0868 16.0873 16.7728 16.7729 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 0.9915 0.7476 0.2488 0.0787 0.0039 0.0021 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 0.1686 ( 4192 PWs) bands (ev): -30.6884 -30.6884 -15.5368 -15.5367 -11.9596 -11.9572 -10.7703 -10.7703 -10.4860 -10.4835 -7.5091 -7.5068 -7.3370 -7.2809 -6.7382 -6.7262 -6.6207 -6.5672 -6.4670 -6.4581 -2.1609 -2.1447 -0.3077 -0.2998 -0.1601 -0.1488 4.4229 4.4231 4.8729 4.8736 5.6705 5.6776 5.7663 5.7764 5.9432 5.9541 5.9811 5.9878 6.2097 6.2193 6.2607 6.2769 6.7313 6.7343 6.9079 6.9342 7.3840 7.3915 7.7269 7.7308 7.9070 7.9471 8.2277 8.2466 8.5871 8.6003 8.6032 8.7160 9.2846 9.3225 9.3846 9.4014 9.5063 9.5547 10.3447 10.4123 10.7082 10.7612 10.7837 10.8006 10.8289 10.8553 11.2868 11.3223 12.5058 12.5372 15.1670 15.1700 15.3177 15.3182 16.0805 16.0806 16.4090 16.4280 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 0.9954 0.8154 0.4586 0.1956 0.0295 0.0044 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 ( 4211 PWs) bands (ev): -30.6852 -30.6852 -15.5161 -15.5161 -11.9676 -11.9640 -10.7686 -10.7684 -10.5803 -10.5774 -7.4163 -7.3302 -7.2175 -7.2088 -6.7899 -6.7299 -6.5084 -6.4829 -6.4435 -6.4327 -2.3481 -2.3349 -0.5731 -0.5625 -0.3365 -0.3101 4.1607 4.1642 4.6176 4.6206 5.3512 5.3525 5.5491 5.5491 5.6246 5.6421 6.0878 6.1097 6.2530 6.2714 6.3346 6.3379 6.7694 6.7763 7.1967 7.2333 7.2677 7.2868 7.9249 7.9664 8.2013 8.2051 8.6060 8.6144 8.6799 8.7819 9.0469 9.0495 9.1631 9.1679 9.3120 9.3274 9.3692 9.4862 10.4602 10.5457 10.6138 10.6466 10.7873 10.8036 11.5357 11.5828 11.6086 11.6401 13.2059 13.2259 14.6369 14.6408 15.2138 15.2187 16.1445 16.1485 16.2120 16.2138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3939 0.1633 0.0000 0.0000 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 0.1686 ( 4204 PWs) bands (ev): -30.6852 -30.6852 -15.5167 -15.5166 -11.9669 -11.9632 -10.7685 -10.7684 -10.5771 -10.5743 -7.4220 -7.3397 -7.2228 -7.2147 -6.7730 -6.7174 -6.5178 -6.4909 -6.4413 -6.4303 -2.3467 -2.3338 -0.5724 -0.5623 -0.3382 -0.3123 4.0669 4.0692 4.7114 4.7162 5.4538 5.4560 5.5478 5.5484 5.6216 5.6400 5.8957 5.8970 6.2608 6.2716 6.4211 6.4211 6.6067 6.6155 7.0531 7.0870 7.3364 7.3495 8.2471 8.2631 8.2906 8.3165 8.6410 8.7096 8.7333 8.7735 9.0669 9.0709 9.2001 9.2127 9.2945 9.3091 9.4894 9.6087 10.3376 10.4315 10.5986 10.6317 10.7807 10.7864 11.1884 11.2589 11.6004 11.6309 13.2000 13.2192 14.9445 14.9481 15.2897 15.2925 15.9363 15.9384 16.2422 16.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5127 0.4086 0.0000 0.0000 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 ( 4222 PWs) bands (ev): -30.6819 -30.6819 -15.4911 -15.4911 -11.9952 -11.9927 -10.8355 -10.8355 -10.5380 -10.5364 -7.3488 -7.3428 -7.2484 -7.1987 -6.6503 -6.6373 -6.5464 -6.4979 -6.3726 -6.3657 -2.4324 -2.4164 -0.6781 -0.6770 -0.4560 -0.4364 3.9002 3.9017 4.4016 4.4028 5.0377 5.0391 5.5426 5.5447 5.6167 5.6286 6.0215 6.0233 6.2981 6.3001 6.4571 6.4653 6.7873 6.7960 7.0443 7.0465 7.1544 7.1631 8.2289 8.2976 8.3122 8.3187 8.8017 8.8031 8.8879 8.9190 9.0256 9.0260 9.2630 9.2910 9.2947 9.3620 9.4429 9.4924 10.5374 10.6049 10.7818 10.8292 10.9191 10.9591 11.3703 11.4041 11.8720 11.8920 13.4409 13.4563 14.4797 14.4828 15.3130 15.3154 15.6886 15.6889 16.0394 16.0433 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 0.4928 0.0289 0.0000 0.0000 0.0000 0.0000 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 0.1686 ( 4204 PWs) bands (ev): -30.6819 -30.6819 -15.4916 -15.4916 -11.9946 -11.9920 -10.8351 -10.8351 -10.5354 -10.5339 -7.3660 -7.3615 -7.2518 -7.2018 -6.6079 -6.5857 -6.5394 -6.5001 -6.4030 -6.3950 -2.4334 -2.4178 -0.6755 -0.6741 -0.4713 -0.4514 3.8138 3.8147 4.4903 4.4920 5.2107 5.2133 5.5385 5.5410 5.6197 5.6316 5.8228 5.8268 6.2796 6.2836 6.4182 6.4378 6.6233 6.6322 7.0636 7.0874 7.2474 7.2508 8.3557 8.3582 8.4845 8.5718 8.8726 8.9085 8.9385 8.9490 9.0144 9.0164 9.3022 9.3296 9.3405 9.4011 9.4756 9.4761 10.3940 10.4761 10.7710 10.8176 10.9067 10.9302 10.9963 11.0402 11.8612 11.8837 13.4414 13.4568 14.9121 14.9144 15.4743 15.4745 15.7879 15.7885 16.0336 16.0340 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 0.6826 0.0654 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4240 PWs) bands (ev): -30.6786 -30.6786 -15.4682 -15.4682 -12.0191 -12.0191 -10.8961 -10.8961 -10.5050 -10.5050 -7.2859 -7.2859 -7.2649 -7.2649 -6.4814 -6.4814 -6.4788 -6.4788 -6.3569 -6.3569 -2.5676 -2.5676 -0.9032 -0.9032 -0.5060 -0.5060 3.6088 3.6088 4.1634 4.1634 4.7460 4.7460 5.5214 5.5214 5.5801 5.5801 5.9952 5.9952 6.3544 6.3544 6.6534 6.6534 6.7392 6.7392 6.9460 6.9460 6.9702 6.9702 8.5282 8.5282 8.5844 8.5844 8.9508 8.9508 9.0216 9.0216 9.3508 9.3508 9.3574 9.3574 9.4721 9.4721 9.4865 9.4865 10.8181 10.8181 10.8531 10.8531 11.0262 11.0262 11.1626 11.1626 12.2628 12.2628 13.8220 13.8220 14.2625 14.2625 15.3717 15.3717 15.4367 15.4367 15.4789 15.4789 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 0.0634 0.0634 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 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 0.1686 ( 4204 PWs) bands (ev): -30.6786 -30.6786 -15.4687 -15.4687 -12.0186 -12.0186 -10.8957 -10.8957 -10.5027 -10.5027 -7.2952 -7.2952 -7.2736 -7.2736 -6.4811 -6.4811 -6.4677 -6.4677 -6.3467 -6.3467 -2.5720 -2.5720 -0.9036 -0.9036 -0.5326 -0.5326 3.5253 3.5253 4.2480 4.2480 4.9923 4.9923 5.5219 5.5219 5.5775 5.5775 5.7872 5.7872 6.3364 6.3364 6.4919 6.4919 6.5223 6.5223 7.0958 7.0958 7.1435 7.1435 8.5860 8.5860 8.8243 8.8243 9.0771 9.0771 9.1399 9.1399 9.3317 9.3317 9.3546 9.3546 9.4180 9.4180 9.4400 9.4400 10.5637 10.5637 10.8311 10.8311 10.8471 10.8471 11.0185 11.0185 12.2628 12.2628 13.8220 13.8220 14.8168 14.8168 15.5891 15.5891 15.6405 15.6405 15.7273 15.7273 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 0.0252 0.0252 0.0080 0.0080 0.0000 0.0000 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 10.7814 ev ! total energy = -492.88921797 Ry Harris-Foulkes estimate = -492.88921797 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -105.39991643 Ry hartree contribution = 112.61601454 Ry xc contribution = -151.04185872 Ry ewald contribution = -349.06279177 Ry smearing contrib. (-TS) = -0.00066559 Ry convergence has been achieved in 23 iterations Writing output data file BaYFeCuO5.save init_run : 4.48s CPU 2.45s WALL ( 1 calls) electrons : 192.25s CPU 103.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 1.45s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 152.78s CPU 81.20s WALL ( 23 calls) sum_band : 29.21s CPU 15.93s WALL ( 23 calls) v_of_rho : 0.36s CPU 0.20s WALL ( 24 calls) v_h : 0.01s CPU 0.01s WALL ( 24 calls) v_xc : 0.35s CPU 0.19s WALL ( 24 calls) newd : 9.81s CPU 5.70s WALL ( 24 calls) mix_rho : 0.26s CPU 0.14s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.40s WALL ( 940 calls) cegterg : 145.76s CPU 77.61s WALL ( 460 calls) Called by sum_band: sum_band:bec : 7.90s CPU 4.05s WALL ( 460 calls) addusdens : 5.19s CPU 3.18s WALL ( 23 calls) Called by *egterg: h_psi : 68.58s CPU 37.39s WALL ( 1593 calls) s_psi : 11.53s CPU 5.80s WALL ( 1593 calls) g_psi : 0.18s CPU 0.08s WALL ( 1113 calls) cdiaghg : 48.87s CPU 25.68s WALL ( 1573 calls) cegterg:over : 7.08s CPU 3.56s WALL ( 1113 calls) cegterg:upda : 4.56s CPU 2.41s WALL ( 1113 calls) cegterg:last : 1.97s CPU 1.07s WALL ( 460 calls) cdiaghg:chol : 2.74s CPU 1.47s WALL ( 1573 calls) cdiaghg:inve : 1.63s CPU 0.89s WALL ( 1573 calls) cdiaghg:para : 3.14s CPU 1.73s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 46.92s CPU 26.18s WALL ( 1593 calls) h_psi:vnl : 21.44s CPU 11.08s WALL ( 1593 calls) add_vuspsi : 12.88s CPU 6.61s WALL ( 1593 calls) General routines calbec : 12.17s CPU 6.32s WALL ( 2053 calls) fft : 1.18s CPU 0.63s WALL ( 728 calls) ffts : 0.09s CPU 0.05s WALL ( 188 calls) fftw : 52.42s CPU 29.19s WALL ( 443692 calls) interpolate : 0.20s CPU 0.11s WALL ( 188 calls) Parallel routines fft_scatter : 36.34s CPU 19.95s WALL ( 444608 calls) PWSCF : 3m22.66s CPU 1m52.35s WALL This run was terminated on: 14:56:19 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=