Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 7:12 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 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 3242 1428 226 Max 39 23 7 3256 1452 241 Sum 1369 793 241 117007 51753 8381 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 1187.7672 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 7.294342 celldm(2)= 1.000000 celldm(3)= 3.060363 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 3.060363 ) 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 0.326759 ) PseudoPot. # 1 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. # 2 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. # 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 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 O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) Cu 11.00 63.54600 Cu( 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 0.1089196), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1089196), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1089196), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1089196), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1089196), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1089196), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1089196), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1089196), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1089196), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1089196), 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: 117007 G-vectors FFT dimensions: ( 45, 45, 128) Smooth grid: 51753 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 392, 134) NL pseudopotentials 0.95 Mb ( 196, 318) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3256) G-vector shells 0.01 Mb ( 1609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 392, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.30 Mb ( 318, 2, 134) 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 111.96115, renormalised to 112.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 73.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 16.7 secs total energy = -831.08375355 Ry Harris-Foulkes estimate = -838.35125770 Ry estimated scf accuracy < 8.72680406 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.4 secs total energy = -825.96859362 Ry Harris-Foulkes estimate = -848.28415997 Ry estimated scf accuracy < 82.67650544 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 4.9 total cpu time spent up to now is 45.2 secs total energy = -823.94889112 Ry Harris-Foulkes estimate = -850.44745048 Ry estimated scf accuracy < 257.38558658 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 5.2 total cpu time spent up to now is 59.1 secs total energy = -837.18286126 Ry Harris-Foulkes estimate = -837.49727762 Ry estimated scf accuracy < 2.37101933 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 1.1 total cpu time spent up to now is 64.7 secs total energy = -837.09033160 Ry Harris-Foulkes estimate = -837.22751885 Ry estimated scf accuracy < 1.18025912 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.1 total cpu time spent up to now is 71.0 secs total energy = -836.99564703 Ry Harris-Foulkes estimate = -837.14808834 Ry estimated scf accuracy < 1.59278661 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 1.2 total cpu time spent up to now is 76.7 secs total energy = -837.00603966 Ry Harris-Foulkes estimate = -837.06721497 Ry estimated scf accuracy < 0.30935995 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 6.5 total cpu time spent up to now is 86.8 secs total energy = -837.03905904 Ry Harris-Foulkes estimate = -837.06091710 Ry estimated scf accuracy < 0.11996524 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 93.2 secs total energy = -837.05022716 Ry Harris-Foulkes estimate = -837.05470654 Ry estimated scf accuracy < 0.05974085 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 1.4 total cpu time spent up to now is 99.1 secs total energy = -837.04830482 Ry Harris-Foulkes estimate = -837.05180455 Ry estimated scf accuracy < 0.02335693 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 1.8 total cpu time spent up to now is 105.1 secs total energy = -837.05078100 Ry Harris-Foulkes estimate = -837.05257815 Ry estimated scf accuracy < 0.06669629 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.7 secs total energy = -837.05055985 Ry Harris-Foulkes estimate = -837.05144526 Ry estimated scf accuracy < 0.01612638 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 116.4 secs total energy = -837.05108802 Ry Harris-Foulkes estimate = -837.05131677 Ry estimated scf accuracy < 0.00560173 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 123.6 secs total energy = -837.05125308 Ry Harris-Foulkes estimate = -837.05126401 Ry estimated scf accuracy < 0.00016022 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 4.3 total cpu time spent up to now is 134.3 secs total energy = -837.05132228 Ry Harris-Foulkes estimate = -837.05133045 Ry estimated scf accuracy < 0.00014784 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -837.05132362 Ry Harris-Foulkes estimate = -837.05132524 Ry estimated scf accuracy < 0.00000395 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 3.7 total cpu time spent up to now is 150.1 secs total energy = -837.05132498 Ry Harris-Foulkes estimate = -837.05132629 Ry estimated scf accuracy < 0.00001787 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 155.7 secs total energy = -837.05132498 Ry Harris-Foulkes estimate = -837.05132543 Ry estimated scf accuracy < 0.00000108 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-10, avg # of iterations = 3.3 total cpu time spent up to now is 164.9 secs total energy = -837.05132540 Ry Harris-Foulkes estimate = -837.05132567 Ry estimated scf accuracy < 0.00000105 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 170.5 secs total energy = -837.05132538 Ry Harris-Foulkes estimate = -837.05132545 Ry estimated scf accuracy < 0.00000023 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 180.3 secs total energy = -837.05132546 Ry Harris-Foulkes estimate = -837.05132547 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.2 total cpu time spent up to now is 186.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6417 PWs) bands (ev): -31.2273 -31.2273 -15.2976 -15.2976 -15.2850 -15.2850 -12.3807 -12.3807 -11.1674 -11.1674 -10.7784 -10.7784 -8.5486 -8.5486 -7.7561 -7.7561 -7.5578 -7.5578 -7.3842 -7.3842 -7.1183 -7.1183 -6.3471 -6.3471 -6.2013 -6.2013 -6.1724 -6.1724 -1.7325 -1.7325 -1.6761 -1.6761 0.1503 0.1503 0.2477 0.2477 0.3210 0.3210 0.3480 0.3480 4.7866 4.7866 4.9110 4.9110 4.9451 4.9451 5.2082 5.2082 5.2188 5.2188 5.2807 5.2807 5.9668 5.9668 6.0584 6.0584 6.0687 6.0687 6.1354 6.1354 6.1821 6.1821 6.5081 6.5081 6.5825 6.5825 7.1017 7.1017 7.1285 7.1285 7.1468 7.1468 7.3417 7.3417 7.3780 7.3780 7.4272 7.4272 7.4565 7.4565 7.4721 7.4721 7.5715 7.5715 7.8247 7.8247 8.0287 8.0287 8.0672 8.0672 8.0925 8.0925 8.3158 8.3158 8.3256 8.3256 8.3735 8.3735 8.5984 8.5984 8.8876 8.8876 9.1604 9.1604 9.1872 9.1872 9.5074 9.5074 9.5459 9.5459 9.6011 9.6011 9.6555 9.6555 9.6622 9.6622 9.7959 9.7959 12.5879 12.5879 14.1946 14.1946 14.2221 14.2221 15.0118 15.0118 15.0486 15.0486 15.4760 15.4760 16.1585 16.1585 16.4472 16.4472 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1089 ( 6441 PWs) bands (ev): -31.2273 -31.2273 -15.3001 -15.3001 -15.2825 -15.2825 -12.3809 -12.3809 -11.1676 -11.1676 -10.7784 -10.7784 -8.5437 -8.5437 -7.7731 -7.7731 -7.5462 -7.5462 -7.3842 -7.3842 -7.1183 -7.1183 -6.3475 -6.3475 -6.2013 -6.2013 -6.1711 -6.1711 -1.7432 -1.7432 -1.6664 -1.6664 0.1216 0.1216 0.2792 0.2792 0.3169 0.3169 0.3522 0.3522 4.8052 4.8052 4.9054 4.9054 4.9391 4.9391 5.1761 5.1761 5.2227 5.2227 5.2864 5.2864 5.9660 5.9660 6.0616 6.0616 6.0678 6.0678 6.1380 6.1380 6.1803 6.1803 6.4796 6.4796 6.5825 6.5825 7.1017 7.1017 7.1286 7.1286 7.1811 7.1811 7.3537 7.3537 7.3777 7.3777 7.4206 7.4206 7.4605 7.4605 7.4725 7.4725 7.5739 7.5739 7.9036 7.9036 8.0233 8.0233 8.0521 8.0521 8.0603 8.0603 8.3111 8.3111 8.3275 8.3275 8.3771 8.3771 8.6505 8.6505 8.8308 8.8308 9.1597 9.1597 9.1864 9.1864 9.4144 9.4144 9.5539 9.5539 9.5800 9.5800 9.6477 9.6477 9.6696 9.6696 9.8559 9.8559 12.6095 12.6095 14.2844 14.2844 14.3838 14.3838 14.8483 14.8483 15.0126 15.0126 15.2766 15.2766 16.0350 16.0350 16.4536 16.4536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6444 PWs) bands (ev): -31.2240 -31.2240 -15.2665 -15.2665 -15.2552 -15.2552 -12.3890 -12.3890 -11.1856 -11.1856 -10.8604 -10.8604 -8.3567 -8.3567 -7.6846 -7.6846 -7.5907 -7.5907 -7.3346 -7.3346 -7.1694 -7.1694 -6.4151 -6.4151 -6.2865 -6.2865 -6.1904 -6.1904 -1.7553 -1.7553 -1.6485 -1.6485 0.0901 0.0901 0.2533 0.2533 0.3384 0.3384 0.3722 0.3722 4.6822 4.6822 4.7504 4.7504 4.9209 4.9209 5.0094 5.0094 5.2562 5.2562 5.2834 5.2834 5.4278 5.4278 5.7710 5.7710 5.9823 5.9823 6.0666 6.0666 6.1652 6.1652 6.5046 6.5046 6.5468 6.5468 6.7442 6.7442 6.7837 6.7837 6.8367 6.8367 7.3183 7.3183 7.3444 7.3444 7.4584 7.4584 7.5640 7.5640 7.5993 7.5993 7.7195 7.7195 7.7752 7.7752 8.0384 8.0384 8.1418 8.1418 8.1715 8.1715 8.2545 8.2545 8.5201 8.5201 8.8295 8.8295 8.8707 8.8707 8.9669 8.9669 9.1269 9.1269 9.1322 9.1322 9.2002 9.2002 9.3661 9.3661 9.4446 9.4446 9.5401 9.5401 9.8228 9.8228 10.4805 10.4805 13.0690 13.0690 14.6289 14.6289 14.7595 14.7595 14.9585 14.9585 15.3804 15.3804 15.9345 15.9345 16.5630 16.5630 16.5884 16.5884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1089 ( 6442 PWs) bands (ev): -31.2240 -31.2240 -15.2688 -15.2688 -15.2528 -15.2528 -12.3891 -12.3891 -11.1858 -11.1858 -10.8604 -10.8604 -8.3531 -8.3531 -7.6956 -7.6956 -7.5845 -7.5845 -7.3353 -7.3353 -7.1680 -7.1680 -6.4160 -6.4160 -6.2856 -6.2856 -6.1895 -6.1895 -1.7588 -1.7588 -1.6457 -1.6457 0.0813 0.0813 0.2607 0.2607 0.3381 0.3381 0.3755 0.3755 4.7047 4.7047 4.7642 4.7642 4.8896 4.8896 5.0043 5.0043 5.2679 5.2679 5.2912 5.2912 5.3640 5.3640 5.8166 5.8166 5.9830 5.9830 6.0757 6.0757 6.1533 6.1533 6.4850 6.4850 6.5458 6.5458 6.7422 6.7422 6.7859 6.7859 6.8445 6.8445 7.3026 7.3026 7.3427 7.3427 7.4925 7.4925 7.5599 7.5599 7.6110 7.6110 7.7261 7.7261 7.7572 7.7572 8.0837 8.0837 8.1468 8.1468 8.1684 8.1684 8.2421 8.2421 8.5212 8.5212 8.8451 8.8451 8.8644 8.8644 8.9596 8.9596 9.0661 9.0661 9.1348 9.1348 9.2674 9.2674 9.3098 9.3098 9.4452 9.4452 9.5342 9.5342 9.7915 9.7915 10.5309 10.5309 13.0634 13.0634 14.6839 14.6839 14.8862 14.8862 14.9587 14.9587 15.2151 15.2151 15.8112 15.8112 16.2600 16.2600 16.7448 16.7448 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6456 PWs) bands (ev): -31.2174 -31.2174 -15.2027 -15.2027 -15.1941 -15.1941 -12.4280 -12.4280 -11.2551 -11.2551 -10.9077 -10.9077 -7.9900 -7.9900 -7.7535 -7.7535 -7.5366 -7.5366 -7.2823 -7.2823 -7.1623 -7.1623 -6.5482 -6.5482 -6.4860 -6.4860 -6.2069 -6.2069 -1.7472 -1.7472 -1.6470 -1.6470 0.0402 0.0402 0.2139 0.2139 0.3708 0.3708 0.4273 0.4273 4.1244 4.1244 4.2791 4.2791 4.4480 4.4480 4.9240 4.9240 5.2259 5.2259 5.3546 5.3546 5.3776 5.3776 5.4183 5.4183 5.8812 5.8812 6.0029 6.0029 6.1651 6.1651 6.2644 6.2644 6.2866 6.2866 6.4071 6.4071 6.4700 6.4700 6.6370 6.6370 6.9351 6.9351 7.0715 7.0715 7.3928 7.3928 7.5836 7.5836 7.6209 7.6209 7.7178 7.7178 8.1671 8.1671 8.2363 8.2363 8.3764 8.3764 8.4485 8.4485 8.5840 8.5840 8.6918 8.6918 8.7359 8.7359 8.7955 8.7955 8.9667 8.9667 9.0189 9.0189 9.1310 9.1310 9.1476 9.1476 9.1927 9.1927 9.4770 9.4770 9.6030 9.6030 9.9421 9.9421 11.3370 11.3370 13.9827 13.9827 14.8610 14.8610 15.3217 15.3217 15.8086 15.8086 15.9639 15.9639 16.4594 16.4594 16.4922 16.4922 17.1804 17.1805 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 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6447 PWs) bands (ev): -31.2174 -31.2174 -15.2047 -15.2047 -15.1921 -15.1921 -12.4281 -12.4281 -11.2551 -11.2551 -10.9077 -10.9077 -7.9886 -7.9886 -7.7593 -7.7593 -7.5209 -7.5209 -7.2967 -7.2967 -7.1615 -7.1615 -6.5456 -6.5456 -6.4858 -6.4858 -6.2072 -6.2072 -1.7492 -1.7492 -1.6453 -1.6453 0.0374 0.0374 0.2157 0.2157 0.3692 0.3692 0.4310 0.4310 4.1339 4.1339 4.2708 4.2708 4.4502 4.4502 4.9233 4.9233 5.2015 5.2015 5.2340 5.2340 5.3564 5.3564 5.6246 5.6246 5.8823 5.8823 6.0190 6.0190 6.1302 6.1302 6.2574 6.2574 6.2805 6.2805 6.4065 6.4065 6.4687 6.4687 6.5722 6.5722 6.9797 6.9797 7.0575 7.0575 7.3907 7.3907 7.5920 7.5920 7.6228 7.6228 7.8173 7.8173 8.0934 8.0934 8.2825 8.2825 8.3600 8.3600 8.3965 8.3965 8.5911 8.5911 8.7287 8.7287 8.7647 8.7647 8.7899 8.7899 8.9237 8.9237 9.0131 9.0131 9.0881 9.0881 9.1516 9.1516 9.2880 9.2880 9.4717 9.4717 9.5637 9.5637 9.8769 9.8769 11.3842 11.3842 13.9817 13.9817 14.8610 14.8610 15.3272 15.3272 15.8807 15.8807 15.9443 15.9443 16.4208 16.4208 16.5874 16.5874 17.0048 17.0048 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6468 PWs) bands (ev): -31.2140 -31.2140 -15.1700 -15.1700 -15.1628 -15.1628 -12.4592 -12.4592 -11.2907 -11.2907 -10.8956 -10.8956 -7.8685 -7.8685 -7.7858 -7.7858 -7.4875 -7.4875 -7.2591 -7.2591 -7.1245 -7.1245 -6.6166 -6.6166 -6.5952 -6.5952 -6.2170 -6.2170 -1.7107 -1.7107 -1.6793 -1.6793 0.0849 0.0849 0.1081 0.1081 0.4238 0.4238 0.4477 0.4477 3.8556 3.8556 4.0264 4.0264 4.1081 4.1081 4.9612 4.9612 5.2141 5.2141 5.3617 5.3617 5.4241 5.4241 5.4491 5.4491 5.8215 5.8215 5.9393 5.9393 5.9892 5.9892 6.0874 6.0874 6.2950 6.2950 6.3546 6.3546 6.4329 6.4329 6.4919 6.4919 6.5750 6.5750 7.1397 7.1397 7.4553 7.4553 7.5846 7.5846 7.6096 7.6096 7.7821 7.7821 8.1078 8.1078 8.4260 8.4260 8.4728 8.4728 8.5135 8.5135 8.5694 8.5694 8.5925 8.5925 8.6722 8.6722 8.8905 8.8905 8.9447 8.9447 9.0144 9.0144 9.1072 9.1072 9.2216 9.2216 9.2238 9.2238 9.4737 9.4737 9.7629 9.7629 9.8711 9.8711 11.6889 11.6889 14.4546 14.4546 14.8185 14.8185 15.5039 15.5039 16.2069 16.2069 16.3641 16.3641 16.4014 16.4014 16.4445 16.4445 17.1167 17.1167 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1089 ( 6458 PWs) bands (ev): -31.2140 -31.2140 -15.1718 -15.1718 -15.1611 -15.1611 -12.4593 -12.4593 -11.2907 -11.2907 -10.8957 -10.8957 -7.8782 -7.8782 -7.7844 -7.7844 -7.4328 -7.4328 -7.3055 -7.3055 -7.1352 -7.1352 -6.6056 -6.6056 -6.5931 -6.5931 -6.2191 -6.2191 -1.7181 -1.7181 -1.6721 -1.6721 0.0697 0.0697 0.1233 0.1233 0.4177 0.4177 0.4546 0.4546 3.8619 3.8619 4.0170 4.0170 4.1117 4.1117 4.9570 4.9570 5.0912 5.0912 5.4126 5.4126 5.4342 5.4342 5.5706 5.5706 5.8367 5.8367 5.9516 5.9516 5.9979 5.9979 6.0583 6.0583 6.2979 6.2979 6.3020 6.3020 6.3789 6.3789 6.4916 6.4916 6.6002 6.6002 7.1204 7.1204 7.4148 7.4148 7.5812 7.5812 7.6189 7.6189 7.9020 7.9020 8.1654 8.1654 8.3567 8.3567 8.4279 8.4279 8.5179 8.5179 8.5376 8.5376 8.6571 8.6571 8.6707 8.6707 8.8873 8.8873 8.9476 8.9476 9.0129 9.0129 9.0922 9.0922 9.2073 9.2073 9.3207 9.3207 9.4679 9.4679 9.6325 9.6325 9.8653 9.8653 11.7402 11.7402 14.4522 14.4522 14.8185 14.8185 15.5004 15.5004 16.2440 16.2440 16.2779 16.2779 16.4311 16.4311 16.5528 16.5528 17.1328 17.1328 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6473 PWs) bands (ev): -31.2207 -31.2207 -15.2371 -15.2371 -15.2269 -15.2269 -12.3989 -12.3989 -11.1714 -11.1714 -10.9675 -10.9675 -8.1683 -8.1683 -7.6067 -7.6067 -7.5842 -7.5842 -7.2850 -7.2850 -7.2500 -7.2500 -6.4514 -6.4514 -6.2974 -6.2974 -6.2534 -6.2534 -1.7773 -1.7773 -1.6907 -1.6907 0.0858 0.0858 0.1059 0.1059 0.2956 0.2956 0.4038 0.4038 4.4990 4.4990 4.6793 4.6793 4.9147 4.9147 4.9377 4.9377 5.0255 5.0255 5.2506 5.2506 5.3634 5.3634 5.5539 5.5539 5.6799 5.6799 5.8585 5.8585 6.1693 6.1693 6.1999 6.1999 6.2812 6.2812 6.3177 6.3177 6.5599 6.5599 7.0190 7.0190 7.1379 7.1379 7.2873 7.2873 7.3852 7.3852 7.5149 7.5149 7.7795 7.7795 8.0058 8.0058 8.1107 8.1107 8.2185 8.2185 8.2470 8.2470 8.2629 8.2629 8.2834 8.2834 8.4690 8.4690 8.6997 8.6997 8.8793 8.8793 8.9224 8.9224 9.0733 9.0733 9.2299 9.2299 9.5710 9.5710 9.6242 9.6242 9.7024 9.7024 9.8544 9.8544 10.0807 10.0807 10.6287 10.6287 13.3933 13.3933 14.7045 14.7045 15.0234 15.0234 15.2957 15.2957 15.8231 15.8231 16.1366 16.1366 16.4775 16.4775 16.6815 16.6815 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 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6451 PWs) bands (ev): -31.2207 -31.2207 -15.2392 -15.2392 -15.2247 -15.2247 -12.3989 -12.3989 -11.1715 -11.1715 -10.9675 -10.9675 -8.1659 -8.1659 -7.6164 -7.6164 -7.5770 -7.5770 -7.2849 -7.2849 -7.2500 -7.2500 -6.4529 -6.4529 -6.2974 -6.2974 -6.2514 -6.2514 -1.7781 -1.7781 -1.6902 -1.6902 0.0762 0.0762 0.1161 0.1161 0.2947 0.2947 0.4042 0.4042 4.5291 4.5291 4.6640 4.6640 4.9031 4.9031 4.9378 4.9378 5.0252 5.0252 5.2902 5.2902 5.3673 5.3673 5.4299 5.4299 5.7577 5.7577 5.8571 5.8571 6.1731 6.1731 6.2096 6.2096 6.2743 6.2743 6.3170 6.3170 6.5470 6.5470 6.9825 6.9825 7.1411 7.1411 7.2845 7.2845 7.4146 7.4146 7.5304 7.5304 7.7551 7.7551 8.0997 8.0997 8.1431 8.1431 8.2010 8.2010 8.2407 8.2407 8.2535 8.2535 8.2922 8.2922 8.3961 8.3961 8.7315 8.7315 8.8806 8.8806 8.9292 8.9292 9.0276 9.0276 9.2456 9.2456 9.5060 9.5060 9.6544 9.6544 9.7102 9.7102 9.8233 9.8233 10.0821 10.0821 10.6854 10.6854 13.3845 13.3845 14.7095 14.7095 15.0449 15.0449 15.3845 15.3845 15.6323 15.6323 16.0696 16.0696 16.2798 16.2798 16.7677 16.7677 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 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6465 PWs) bands (ev): -31.2141 -31.2141 -15.1770 -15.1770 -15.1691 -15.1691 -12.4385 -12.4385 -11.2236 -11.2236 -11.0247 -11.0247 -7.8114 -7.8114 -7.6922 -7.6922 -7.4355 -7.4355 -7.2993 -7.2993 -7.2039 -7.2039 -6.5251 -6.5251 -6.4707 -6.4707 -6.2498 -6.2498 -1.8148 -1.8148 -1.7567 -1.7567 -0.0280 -0.0280 0.0707 0.0707 0.2392 0.2392 0.2845 0.2845 3.9004 3.9004 4.2144 4.2144 4.4449 4.4449 4.8907 4.8907 4.9817 4.9817 5.0168 5.0168 5.3633 5.3633 5.4184 5.4184 5.5200 5.5200 5.6846 5.6846 5.7192 5.7192 5.7786 5.7786 6.0191 6.0191 6.2223 6.2223 6.5459 6.5459 6.6959 6.6959 7.0298 7.0298 7.3389 7.3389 7.4224 7.4224 7.5580 7.5580 7.8455 7.8455 7.9689 7.9689 8.2094 8.2094 8.4299 8.4299 8.4752 8.4752 8.5660 8.5660 8.6392 8.6392 8.7230 8.7230 8.7927 8.7927 8.8353 8.8353 8.9243 8.9243 9.0943 9.0943 9.3968 9.3968 9.5431 9.5431 9.8516 9.8516 9.9797 9.9797 10.2010 10.2010 10.2619 10.2619 11.3048 11.3048 14.0603 14.0603 14.4514 14.4514 15.7280 15.7280 16.2014 16.2014 16.2423 16.2423 16.4547 16.4547 16.7250 16.7250 16.9714 16.9714 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 0.8068 0.8068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6469 PWs) bands (ev): -31.2141 -31.2141 -15.1787 -15.1787 -15.1674 -15.1674 -12.4386 -12.4386 -11.2236 -11.2236 -11.0247 -11.0247 -7.8106 -7.8106 -7.6962 -7.6962 -7.4243 -7.4243 -7.2981 -7.2981 -7.2139 -7.2139 -6.5240 -6.5240 -6.4710 -6.4710 -6.2497 -6.2497 -1.8148 -1.8148 -1.7567 -1.7567 -0.0271 -0.0271 0.0698 0.0698 0.2382 0.2382 0.2856 0.2856 3.9076 3.9076 4.2066 4.2066 4.4458 4.4458 4.8960 4.8960 4.9570 4.9570 5.0443 5.0443 5.3543 5.3543 5.4203 5.4203 5.4945 5.4945 5.6731 5.6731 5.7321 5.7321 5.8169 5.8169 6.0006 6.0006 6.2293 6.2293 6.5508 6.5508 6.6448 6.6448 7.0023 7.0023 7.3978 7.3978 7.4683 7.4683 7.5545 7.5545 7.8351 7.8351 8.0378 8.0378 8.2206 8.2206 8.4260 8.4260 8.4551 8.4551 8.5120 8.5120 8.6468 8.6468 8.7097 8.7097 8.7981 8.7981 8.8522 8.8522 8.9019 8.9019 9.0883 9.0883 9.4052 9.4052 9.4844 9.4844 9.8402 9.8402 10.0168 10.0168 10.1406 10.1406 10.2869 10.2869 11.3673 11.3673 14.0677 14.0677 14.4347 14.4347 15.7064 15.7064 16.1666 16.1666 16.2743 16.2743 16.4143 16.4143 16.8080 16.8080 16.8383 16.8383 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 0.2153 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6452 PWs) bands (ev): -31.2108 -31.2108 -15.1462 -15.1462 -15.1396 -15.1396 -12.4688 -12.4688 -11.2740 -11.2740 -10.9968 -10.9968 -7.8067 -7.8067 -7.5983 -7.5983 -7.3808 -7.3808 -7.2703 -7.2703 -7.1539 -7.1539 -6.5906 -6.5906 -6.5629 -6.5629 -6.2409 -6.2409 -1.8199 -1.8199 -1.7917 -1.7917 -0.0118 -0.0118 0.0067 0.0067 0.1743 0.1743 0.2364 0.2364 3.6074 3.6074 3.9379 3.9379 4.0918 4.0918 4.8737 4.8737 5.0128 5.0128 5.1600 5.1600 5.2584 5.2584 5.3083 5.3083 5.4786 5.4786 5.5372 5.5372 5.5633 5.5633 5.6923 5.6923 5.8778 5.8778 6.3341 6.3341 6.4540 6.4540 6.6368 6.6368 7.0045 7.0045 7.2746 7.2746 7.3664 7.3664 7.7764 7.7764 7.8286 7.8286 7.8885 7.8885 8.3338 8.3338 8.5126 8.5126 8.5664 8.5664 8.6003 8.6003 8.6960 8.6960 8.7257 8.7257 8.8562 8.8562 8.8820 8.8820 9.1257 9.1257 9.1605 9.1605 9.4452 9.4452 9.6077 9.6077 9.8984 9.8984 9.9963 9.9963 10.1423 10.1423 10.3460 10.3460 11.6339 11.6339 14.1413 14.1413 14.6454 14.6454 16.0692 16.0692 16.3011 16.3011 16.3957 16.3957 16.7711 16.7711 16.8255 16.8255 17.1356 17.1356 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 0.9994 0.9994 0.5526 0.5526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6456 PWs) bands (ev): -31.2108 -31.2108 -15.1478 -15.1478 -15.1380 -15.1380 -12.4688 -12.4688 -11.2740 -11.2740 -10.9968 -10.9968 -7.8135 -7.8135 -7.5971 -7.5971 -7.3346 -7.3346 -7.2764 -7.2764 -7.1958 -7.1958 -6.5902 -6.5902 -6.5543 -6.5543 -6.2424 -6.2424 -1.8201 -1.8201 -1.7916 -1.7916 -0.0124 -0.0124 0.0079 0.0079 0.1769 0.1769 0.2327 0.2327 3.6151 3.6151 3.9270 3.9270 4.0936 4.0936 4.8853 4.8853 4.9794 4.9794 5.1748 5.1748 5.2796 5.2796 5.3284 5.3284 5.4011 5.4011 5.5464 5.5464 5.6533 5.6533 5.6928 5.6928 5.8263 5.8263 6.3265 6.3265 6.4374 6.4374 6.6267 6.6267 6.9713 6.9713 7.2831 7.2831 7.4413 7.4413 7.7569 7.7569 7.8161 7.8161 7.9864 7.9864 8.3715 8.3715 8.4785 8.4785 8.5078 8.5078 8.5775 8.5775 8.7129 8.7129 8.7546 8.7546 8.8051 8.8051 8.9174 8.9174 9.1222 9.1222 9.1563 9.1563 9.3722 9.3722 9.6150 9.6150 9.8915 9.8915 10.0244 10.0244 10.1004 10.1004 10.3526 10.3526 11.7116 11.7116 14.1078 14.1078 14.6486 14.6486 16.1002 16.1002 16.2033 16.2033 16.3440 16.3440 16.7924 16.7924 16.8703 16.8703 17.1305 17.1305 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 0.9996 0.9996 0.1357 0.1357 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6491 PWs) bands (ev): -31.2076 -31.2076 -15.1245 -15.1245 -15.1184 -15.1184 -12.4749 -12.4749 -11.2646 -11.2646 -11.0894 -11.0894 -7.6256 -7.6256 -7.4954 -7.4954 -7.4492 -7.4492 -7.1792 -7.1792 -7.1251 -7.1251 -6.4840 -6.4840 -6.4748 -6.4748 -6.3412 -6.3412 -1.9838 -1.9838 -1.9264 -1.9264 -0.2334 -0.2334 -0.1388 -0.1388 -0.0148 -0.0148 0.0620 0.0620 3.2950 3.2950 3.8447 3.8447 4.2863 4.2863 4.6174 4.6174 4.6596 4.6596 4.7119 4.7119 4.8814 4.8814 4.9535 4.9535 5.2498 5.2498 5.5303 5.5303 5.5423 5.5423 5.5815 5.5815 5.9379 5.9379 6.0618 6.0618 6.4954 6.4954 6.5742 6.5742 6.8054 6.8054 7.3400 7.3400 7.8575 7.8575 8.1327 8.1327 8.2298 8.2298 8.2887 8.2887 8.4069 8.4069 8.6102 8.6102 8.6816 8.6816 8.7027 8.7027 8.7678 8.7678 8.8709 8.8709 8.9763 8.9763 9.0273 9.0273 9.1065 9.1065 9.1409 9.1409 9.6823 9.6823 9.8043 9.8043 9.9895 9.9895 11.0054 11.0054 11.1219 11.1219 11.2024 11.2024 11.2777 11.2777 13.6864 13.6864 14.7301 14.7301 16.0519 16.0519 16.3043 16.3043 16.4170 16.4170 16.5217 16.5217 16.6711 16.6711 16.9960 16.9960 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 0.6710 0.6710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6470 PWs) bands (ev): -31.2076 -31.2076 -15.1259 -15.1259 -15.1169 -15.1169 -12.4749 -12.4749 -11.2646 -11.2646 -11.0894 -11.0894 -7.6272 -7.6272 -7.4957 -7.4957 -7.4467 -7.4467 -7.1796 -7.1796 -7.1248 -7.1248 -6.4840 -6.4840 -6.4749 -6.4749 -6.3416 -6.3416 -1.9848 -1.9848 -1.9257 -1.9257 -0.2371 -0.2371 -0.1374 -0.1374 -0.0050 -0.0050 0.0553 0.0553 3.3033 3.3033 3.8296 3.8296 4.2869 4.2869 4.6181 4.6181 4.6595 4.6595 4.7120 4.7120 4.8944 4.8944 4.9292 4.9292 5.2550 5.2550 5.4994 5.4994 5.5534 5.5534 5.6362 5.6362 5.8846 5.8846 6.0899 6.0899 6.5131 6.5131 6.5662 6.5662 6.7154 6.7154 7.5511 7.5511 7.8668 7.8668 8.1294 8.1294 8.1504 8.1504 8.3276 8.3276 8.4258 8.4258 8.5840 8.5840 8.6547 8.6547 8.7042 8.7042 8.7297 8.7297 8.8783 8.8783 8.9518 8.9518 9.0293 9.0293 9.0771 9.0771 9.1126 9.1126 9.6414 9.6414 9.8060 9.8060 9.9879 9.9879 11.0085 11.0085 11.1194 11.1194 11.2781 11.2781 11.3356 11.3356 13.6232 13.6232 14.7463 14.7463 16.0927 16.0927 16.2835 16.2835 16.4912 16.4912 16.5824 16.5824 16.6431 16.6431 16.9599 16.9600 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 0.6964 0.6964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6492 PWs) bands (ev): -31.2043 -31.2043 -15.0977 -15.0977 -15.0925 -15.0925 -12.5013 -12.5013 -11.3294 -11.3294 -11.0494 -11.0494 -7.6778 -7.6778 -7.4982 -7.4982 -7.2655 -7.2655 -7.1303 -7.1303 -6.9730 -6.9730 -6.5757 -6.5757 -6.4560 -6.4560 -6.3571 -6.3571 -2.0809 -2.0809 -1.9880 -1.9880 -0.3610 -0.3610 -0.2378 -0.2378 -0.1578 -0.1578 0.0168 0.0168 2.9815 2.9815 3.5623 3.5623 3.9701 3.9701 4.5481 4.5481 4.5882 4.5882 4.6656 4.6656 4.6709 4.6709 4.9009 4.9009 5.1929 5.1929 5.4458 5.4458 5.4918 5.4918 5.5155 5.5155 5.9008 5.9008 6.0947 6.0947 6.3873 6.3873 6.5089 6.5089 6.8052 6.8052 7.3399 7.3399 7.9811 7.9811 8.3506 8.3506 8.4204 8.4204 8.4637 8.4637 8.4975 8.4975 8.7041 8.7041 8.7731 8.7731 8.8338 8.8338 8.9151 8.9151 8.9548 8.9548 8.9763 8.9763 9.0177 9.0177 9.1933 9.1933 9.2312 9.2312 9.7927 9.7927 10.0101 10.0101 10.0241 10.0241 11.1560 11.1560 11.3313 11.3313 11.4302 11.4302 11.6573 11.6573 13.5360 13.5360 15.0168 15.0168 16.0625 16.0625 16.3151 16.3151 16.3473 16.3473 16.3728 16.3728 16.4823 16.4823 16.9134 16.9134 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 0.3092 0.3092 0.1376 0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1089 ( 6480 PWs) bands (ev): -31.2043 -31.2043 -15.0990 -15.0990 -15.0912 -15.0912 -12.5013 -12.5013 -11.3294 -11.3294 -11.0494 -11.0494 -7.6799 -7.6799 -7.4982 -7.4982 -7.2632 -7.2632 -7.1141 -7.1141 -6.9922 -6.9922 -6.5756 -6.5756 -6.4528 -6.4528 -6.3575 -6.3575 -2.0792 -2.0792 -1.9901 -1.9901 -0.3663 -0.3663 -0.2347 -0.2347 -0.1369 -0.1369 -0.0028 -0.0028 2.9931 2.9931 3.5425 3.5425 3.9711 3.9711 4.5505 4.5505 4.5902 4.5902 4.6669 4.6669 4.6919 4.6919 4.9102 4.9102 5.1254 5.1254 5.4676 5.4676 5.4898 5.4898 5.5422 5.5422 5.8775 5.8775 6.1150 6.1150 6.3885 6.3885 6.5048 6.5048 6.7129 6.7129 7.6018 7.6018 7.9888 7.9888 8.2320 8.2320 8.4496 8.4496 8.4649 8.4649 8.5317 8.5317 8.6642 8.6642 8.7319 8.7319 8.7830 8.7830 8.8175 8.8175 8.9333 8.9333 9.0340 9.0340 9.0700 9.0700 9.1649 9.1649 9.1911 9.1911 9.7772 9.7772 10.0081 10.0081 10.0248 10.0248 11.2834 11.2834 11.3341 11.3341 11.4375 11.4375 11.7088 11.7088 13.4072 13.4072 15.0251 15.0251 15.9239 15.9239 16.3029 16.3029 16.4585 16.4585 16.5550 16.5550 16.6828 16.6828 16.8410 16.8410 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 0.3419 0.3419 0.1321 0.1321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6464 PWs) bands (ev): -31.2011 -31.2011 -15.0730 -15.0730 -15.0686 -15.0686 -12.5249 -12.5249 -11.3871 -11.3871 -11.0193 -11.0193 -7.6119 -7.6119 -7.6088 -7.6088 -7.1465 -7.1465 -7.0056 -7.0056 -6.7011 -6.7011 -6.5675 -6.5675 -6.5668 -6.5668 -6.3987 -6.3987 -2.2194 -2.2194 -2.0818 -2.0818 -0.5634 -0.5634 -0.3923 -0.3923 -0.2661 -0.2661 -0.0255 -0.0255 2.6579 2.6579 3.2888 3.2888 3.7599 3.7599 4.3425 4.3425 4.3975 4.3975 4.5191 4.5191 4.5613 4.5613 4.8570 4.8570 5.2265 5.2265 5.3905 5.3905 5.4335 5.4335 5.4520 5.4520 5.9635 5.9635 5.9860 5.9860 6.3631 6.3631 6.3674 6.3674 6.7967 6.7967 7.3358 7.3358 8.2985 8.2985 8.4992 8.4992 8.5967 8.5967 8.6673 8.6673 8.8314 8.8314 8.8462 8.8462 8.8564 8.8564 8.8777 8.8777 8.9115 8.9115 8.9135 8.9135 9.0962 9.0962 9.2197 9.2197 9.2213 9.2213 9.2480 9.2480 10.0904 10.0904 10.1232 10.1232 10.2493 10.2493 11.0997 11.0997 11.8203 11.8203 11.8899 11.8899 12.0338 12.0338 13.3647 13.3647 15.2473 15.2473 15.8925 15.8925 15.9030 15.9030 15.9649 15.9649 16.4441 16.4441 16.5240 16.5240 16.7293 16.7293 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 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1089 ( 6512 PWs) bands (ev): -31.2011 -31.2011 -15.0742 -15.0742 -15.0674 -15.0674 -12.5249 -12.5249 -11.3871 -11.3871 -11.0194 -11.0194 -7.6122 -7.6122 -7.6092 -7.6092 -7.1455 -7.1455 -7.0047 -7.0047 -6.7010 -6.7010 -6.5682 -6.5682 -6.5674 -6.5674 -6.3988 -6.3988 -2.2142 -2.2142 -2.0872 -2.0872 -0.5640 -0.5640 -0.3913 -0.3913 -0.2336 -0.2336 -0.0624 -0.0624 2.6716 2.6716 3.2649 3.2649 3.7623 3.7623 4.3464 4.3464 4.4660 4.4660 4.5307 4.5307 4.5613 4.5613 4.8634 4.8634 5.0431 5.0431 5.4101 5.4101 5.4290 5.4290 5.4968 5.4968 5.9971 5.9971 6.0355 6.0355 6.3346 6.3346 6.3549 6.3549 6.6935 6.6935 7.6816 7.6816 8.2985 8.2985 8.3930 8.3930 8.5246 8.5246 8.6828 8.6828 8.6890 8.6890 8.7720 8.7720 8.8261 8.8261 8.8554 8.8554 8.8612 8.8612 9.0108 9.0108 9.1374 9.1374 9.1952 9.1952 9.2051 9.2051 9.2598 9.2598 10.0894 10.0894 10.1227 10.1227 10.2493 10.2493 11.3774 11.3774 11.8202 11.8202 11.8898 11.8898 12.0337 12.0337 13.1451 13.1451 15.2225 15.2225 15.7632 15.7632 15.8221 15.8221 16.1110 16.1110 16.5718 16.5718 16.8222 16.8222 16.9151 16.9151 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 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9992 ev ! total energy = -837.05132546 Ry Harris-Foulkes estimate = -837.05132546 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.55485793 Ry hartree contribution = 217.58737374 Ry xc contribution = -252.08156971 Ry ewald contribution = -570.00155636 Ry smearing contrib. (-TS) = -0.00071520 Ry convergence has been achieved in 22 iterations Writing output data file Ba2YCu3O8.save init_run : 2.89s CPU 3.01s WALL ( 1 calls) electrons : 177.90s CPU 180.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.41s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 152.23s CPU 154.15s WALL ( 22 calls) sum_band : 21.55s CPU 21.83s WALL ( 22 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 23 calls) v_h : 0.00s CPU 0.01s WALL ( 23 calls) v_xc : 0.11s CPU 0.12s WALL ( 23 calls) newd : 3.96s CPU 4.02s WALL ( 23 calls) mix_rho : 0.12s CPU 0.11s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.47s WALL ( 900 calls) cegterg : 145.68s CPU 147.48s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.77s CPU 3.73s WALL ( 440 calls) addusdens : 3.19s CPU 3.20s WALL ( 22 calls) Called by *egterg: h_psi : 66.63s CPU 67.80s WALL ( 1744 calls) s_psi : 11.11s CPU 11.19s WALL ( 1744 calls) g_psi : 0.15s CPU 0.20s WALL ( 1284 calls) cdiaghg : 47.94s CPU 48.55s WALL ( 1724 calls) cegterg:over : 7.63s CPU 7.60s WALL ( 1284 calls) cegterg:upda : 5.89s CPU 5.86s WALL ( 1284 calls) cegterg:last : 2.41s CPU 2.44s WALL ( 440 calls) cdiaghg:chol : 3.10s CPU 3.05s WALL ( 1724 calls) cdiaghg:inve : 2.21s CPU 2.33s WALL ( 1724 calls) cdiaghg:para : 4.07s CPU 4.13s WALL ( 3448 calls) Called by h_psi: h_psi:vloc : 44.74s CPU 45.80s WALL ( 1744 calls) h_psi:vnl : 21.53s CPU 21.67s WALL ( 1744 calls) add_vuspsi : 11.46s CPU 11.41s WALL ( 1744 calls) General routines calbec : 14.13s CPU 14.40s WALL ( 2184 calls) fft : 0.24s CPU 0.25s WALL ( 697 calls) ffts : 0.02s CPU 0.03s WALL ( 180 calls) fftw : 49.02s CPU 50.20s WALL ( 701732 calls) interpolate : 0.10s CPU 0.10s WALL ( 180 calls) Parallel routines fft_scatter : 22.42s CPU 23.38s WALL ( 702609 calls) PWSCF : 3m 6.78s CPU 3m10.99s WALL This run was terminated on: 14:10:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=