Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54: 5 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 70 28 7 5648 1430 207 Max 71 29 8 5653 1453 220 Sum 2527 1015 283 203407 51935 7703 bravais-lattice index = 14 lattice parameter (alat) = 8.9308 a.u. unit-cell volume = 1231.9542 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.930845 celldm(2)= 1.000000 celldm(3)= 1.997038 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.997038 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500742 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1669139), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1669139), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1669139), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1669139), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1669139), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1669139), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1669139), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1669139), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1669139), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1669139), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1669139), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1669139), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 203407 G-vectors FFT dimensions: ( 64, 64, 125) Smooth grid: 51935 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 386, 86) NL pseudopotentials 0.61 Mb ( 193, 206) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.04 Mb ( 5650) G-vector shells 0.02 Mb ( 2661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 386, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 71.96375, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 7.2 total cpu time spent up to now is 22.5 secs total energy = -680.86473181 Ry Harris-Foulkes estimate = -680.87799220 Ry estimated scf accuracy < 0.03883155 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 28.1 secs total energy = -680.85870938 Ry Harris-Foulkes estimate = -680.88049629 Ry estimated scf accuracy < 0.04472329 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 33.5 secs total energy = -680.86664578 Ry Harris-Foulkes estimate = -680.87877156 Ry estimated scf accuracy < 0.03937708 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -680.87318352 Ry Harris-Foulkes estimate = -680.87349369 Ry estimated scf accuracy < 0.00102496 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.5 total cpu time spent up to now is 44.8 secs total energy = -680.87337803 Ry Harris-Foulkes estimate = -680.87338755 Ry estimated scf accuracy < 0.00004207 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.5 total cpu time spent up to now is 50.4 secs total energy = -680.87338535 Ry Harris-Foulkes estimate = -680.87338595 Ry estimated scf accuracy < 0.00000244 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 3.6 total cpu time spent up to now is 56.8 secs total energy = -680.87338550 Ry Harris-Foulkes estimate = -680.87338715 Ry estimated scf accuracy < 0.00000720 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.5 total cpu time spent up to now is 61.9 secs total energy = -680.87338617 Ry Harris-Foulkes estimate = -680.87338630 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 67.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6495 PWs) bands (ev): -18.4416 -18.4416 -18.4320 -18.4320 -13.9799 -13.9799 -13.9796 -13.9796 -13.9459 -13.9459 -13.9457 -13.9457 -11.0216 -11.0216 -11.0204 -11.0204 -10.9847 -10.9847 -10.9844 -10.9844 -10.9716 -10.9716 -10.9713 -10.9713 -5.1511 -5.1511 -5.0501 -5.0501 -3.4158 -3.4158 -3.0459 -3.0459 -2.9929 -2.9929 -2.9643 -2.9643 -1.2165 -1.2165 -0.4497 -0.4497 5.8538 5.8538 6.2741 6.2741 6.3619 6.3619 6.4962 6.4962 6.5494 6.5494 6.8249 6.8249 6.9524 6.9524 7.0637 7.0637 7.0686 7.0686 7.1645 7.1645 7.2458 7.2458 8.4609 8.4609 8.9160 8.9160 9.4572 9.4572 9.7153 9.7153 9.9894 9.9894 10.0728 10.0728 10.3466 10.3466 10.5072 10.5072 11.4046 11.4046 11.4404 11.4404 11.9067 11.9067 11.9667 11.9667 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 0.0088 0.0088 0.0000 0.0000 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 0.1669 ( 6548 PWs) bands (ev): -18.4392 -18.4392 -18.4344 -18.4344 -13.9798 -13.9798 -13.9797 -13.9797 -13.9458 -13.9458 -13.9457 -13.9457 -11.0213 -11.0213 -11.0207 -11.0207 -10.9846 -10.9846 -10.9845 -10.9845 -10.9715 -10.9715 -10.9714 -10.9714 -5.1243 -5.1243 -5.0737 -5.0737 -3.3448 -3.3448 -3.1649 -3.1649 -2.9858 -2.9858 -2.9715 -2.9715 -1.0064 -1.0064 -0.6286 -0.6286 5.9929 5.9929 6.1948 6.1948 6.3962 6.3962 6.4633 6.4633 6.6863 6.6863 6.8136 6.8136 6.9781 6.9781 7.0422 7.0422 7.0908 7.0908 7.1384 7.1384 7.3399 7.3399 7.8938 7.8938 9.0359 9.0359 9.3659 9.3659 9.6259 9.6259 10.0918 10.0918 10.1000 10.1000 10.1024 10.1024 11.1117 11.1117 11.6386 11.6386 11.7008 11.7008 12.3038 12.3038 12.3979 12.3980 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 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 6525 PWs) bands (ev): -18.4387 -18.4387 -18.4295 -18.4295 -13.9796 -13.9796 -13.9795 -13.9795 -13.9458 -13.9458 -13.9453 -13.9453 -11.0208 -11.0208 -11.0201 -11.0201 -10.9851 -10.9851 -10.9845 -10.9845 -10.9712 -10.9712 -10.9705 -10.9705 -5.1496 -5.1496 -5.0677 -5.0677 -3.3901 -3.3901 -3.0899 -3.0899 -3.0296 -3.0296 -2.9991 -2.9991 -1.0529 -1.0529 -0.4869 -0.4869 5.9071 5.9071 6.1145 6.1145 6.3842 6.3842 6.4842 6.4842 6.6253 6.6253 6.8398 6.8398 6.9888 6.9888 7.0550 7.0550 7.0847 7.0847 7.2044 7.2044 7.2728 7.2728 8.0792 8.0792 8.2526 8.2526 8.7433 8.7433 9.0990 9.0990 9.5715 9.5715 10.3963 10.3963 10.6529 10.6529 11.3436 11.3436 11.4611 11.4611 12.1748 12.1748 12.1915 12.1915 12.6441 12.6441 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 0.0000 0.0000 k = 0.0000 0.1650 0.1669 ( 6497 PWs) bands (ev): -18.4364 -18.4364 -18.4318 -18.4318 -13.9796 -13.9796 -13.9795 -13.9795 -13.9457 -13.9457 -13.9455 -13.9455 -11.0207 -11.0207 -11.0203 -11.0203 -10.9850 -10.9850 -10.9846 -10.9846 -10.9710 -10.9710 -10.9707 -10.9707 -5.1276 -5.1276 -5.0867 -5.0867 -3.3275 -3.3275 -3.1766 -3.1766 -3.0280 -3.0280 -3.0094 -3.0094 -0.8974 -0.8974 -0.6171 -0.6171 5.9494 5.9494 6.0573 6.0573 6.4014 6.4014 6.4599 6.4599 6.7238 6.7238 6.8164 6.8164 7.0087 7.0087 7.0333 7.0333 7.1177 7.1177 7.1687 7.1687 7.4362 7.4362 7.8553 7.8553 8.3171 8.3171 8.5766 8.5766 9.1764 9.1764 9.3883 9.3883 10.7449 10.7449 10.9484 10.9484 11.3133 11.3133 11.4415 11.4415 11.9485 11.9485 12.1228 12.1228 12.3675 12.3675 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6497 PWs) bands (ev): -18.4320 -18.4320 -18.4239 -18.4239 -13.9794 -13.9794 -13.9787 -13.9787 -13.9458 -13.9458 -13.9445 -13.9445 -11.0197 -11.0197 -11.0190 -11.0190 -10.9867 -10.9867 -10.9839 -10.9839 -10.9704 -10.9704 -10.9686 -10.9686 -5.1502 -5.1502 -5.1085 -5.1085 -3.3318 -3.3318 -3.2249 -3.2249 -3.0671 -3.0671 -3.0352 -3.0352 -0.7476 -0.7476 -0.5248 -0.5248 5.5352 5.5352 5.8631 5.8631 6.4670 6.4670 6.5872 6.5872 6.6932 6.6932 6.8478 6.8478 6.9935 6.9935 7.0398 7.0398 7.1208 7.1208 7.2018 7.2018 7.3600 7.3600 7.5419 7.5419 7.7142 7.7142 8.2003 8.2003 8.7183 8.7183 9.0291 9.0291 10.2649 10.2649 10.5741 10.5741 11.1394 11.1394 12.3743 12.3743 12.8213 12.8213 12.9690 12.9690 12.9935 12.9935 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 0.0000 0.0000 k = 0.0000 0.3299 0.1669 ( 6488 PWs) bands (ev): -18.4300 -18.4300 -18.4259 -18.4259 -13.9792 -13.9792 -13.9789 -13.9789 -13.9454 -13.9454 -13.9448 -13.9448 -11.0195 -11.0195 -11.0192 -11.0192 -10.9860 -10.9860 -10.9846 -10.9846 -10.9699 -10.9699 -10.9690 -10.9690 -5.1385 -5.1385 -5.1176 -5.1176 -3.2945 -3.2945 -3.2353 -3.2353 -3.0784 -3.0784 -3.0671 -3.0671 -0.6831 -0.6831 -0.5722 -0.5722 5.5866 5.5866 5.7415 5.7415 6.4995 6.4995 6.5613 6.5613 6.7439 6.7439 6.8127 6.8127 7.0113 7.0113 7.0317 7.0317 7.1477 7.1477 7.1874 7.1874 7.3854 7.3854 7.4619 7.4619 7.9443 7.9443 8.1814 8.1814 8.7463 8.7463 8.9134 8.9134 10.3869 10.3869 10.4801 10.4801 11.2678 11.2678 11.8196 11.8196 12.5922 12.5922 12.6901 12.6901 12.8092 12.8092 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6482 PWs) bands (ev): -18.4267 -18.4267 -18.4193 -18.4193 -13.9793 -13.9793 -13.9781 -13.9781 -13.9457 -13.9457 -13.9438 -13.9438 -11.0193 -11.0193 -11.0178 -11.0178 -10.9879 -10.9879 -10.9835 -10.9835 -10.9697 -10.9697 -10.9670 -10.9670 -5.1560 -5.1560 -5.1408 -5.1408 -3.3398 -3.3398 -3.2656 -3.2656 -3.0994 -3.0994 -3.0348 -3.0348 -0.7255 -0.7255 -0.3307 -0.3307 4.9607 4.9607 5.7078 5.7078 6.5300 6.5300 6.7239 6.7239 6.7484 6.7484 6.8414 6.8414 6.9521 6.9521 7.0415 7.0415 7.1324 7.1324 7.1412 7.1412 7.1925 7.1925 7.2347 7.2347 7.7755 7.7755 8.2122 8.2122 8.4384 8.4384 9.0058 9.0058 9.9254 9.9254 10.0025 10.0025 11.7769 11.7769 12.6510 12.6510 12.8219 12.8219 13.0173 13.0173 13.4152 13.4152 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 0.4945 0.4945 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1669 ( 6483 PWs) bands (ev): -18.4248 -18.4248 -18.4211 -18.4211 -13.9790 -13.9790 -13.9784 -13.9784 -13.9452 -13.9452 -13.9443 -13.9443 -11.0189 -11.0189 -11.0182 -11.0182 -10.9868 -10.9868 -10.9846 -10.9846 -10.9690 -10.9690 -10.9677 -10.9677 -5.1510 -5.1510 -5.1434 -5.1434 -3.3129 -3.3129 -3.2717 -3.2717 -3.1026 -3.1026 -3.0672 -3.0672 -0.6236 -0.6236 -0.4266 -0.4266 5.1261 5.1261 5.4932 5.4932 6.5999 6.5999 6.6947 6.6947 6.7646 6.7646 6.8062 6.8062 6.9801 6.9801 7.0240 7.0240 7.1427 7.1427 7.1486 7.1486 7.1824 7.1824 7.2029 7.2029 7.8919 7.8919 8.1260 8.1260 8.6142 8.6142 8.8930 8.8930 10.0370 10.0370 10.1208 10.1208 11.3942 11.3942 11.5195 11.5195 13.2862 13.2862 13.5055 13.5055 13.7492 13.7494 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6501 PWs) bands (ev): -18.4339 -18.4339 -18.4254 -18.4254 -13.9794 -13.9794 -13.9790 -13.9790 -13.9457 -13.9457 -13.9448 -13.9448 -11.0197 -11.0197 -11.0196 -11.0196 -10.9862 -10.9862 -10.9843 -10.9843 -10.9705 -10.9705 -10.9692 -10.9692 -5.1493 -5.1493 -5.0968 -5.0968 -3.3452 -3.3452 -3.1867 -3.1867 -3.0518 -3.0518 -3.0422 -3.0422 -0.8038 -0.8038 -0.5407 -0.5407 5.7234 5.7234 5.9347 5.9347 6.4236 6.4236 6.5434 6.5434 6.6973 6.6973 6.8466 6.8466 6.9873 6.9873 7.0501 7.0501 7.1153 7.1153 7.1976 7.1976 7.4850 7.4850 7.6025 7.6025 7.6686 7.6686 8.3025 8.3025 8.7190 8.7190 8.9996 8.9996 10.6221 10.6221 10.7894 10.7894 11.3474 11.3474 11.8431 11.8431 12.5947 12.5947 12.7376 12.7376 12.8283 12.8283 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 0.0000 0.0000 k = 0.1429 0.2474 0.1669 ( 6491 PWs) bands (ev): -18.4318 -18.4318 -18.4275 -18.4275 -13.9793 -13.9793 -13.9791 -13.9791 -13.9455 -13.9455 -13.9450 -13.9450 -11.0197 -11.0197 -11.0196 -11.0196 -10.9857 -10.9857 -10.9847 -10.9847 -10.9702 -10.9702 -10.9695 -10.9695 -5.1349 -5.1349 -5.1085 -5.1085 -3.2996 -3.2996 -3.2114 -3.2114 -3.0694 -3.0694 -3.0640 -3.0640 -0.7283 -0.7283 -0.5967 -0.5967 5.7281 5.7281 5.8709 5.8709 6.4385 6.4385 6.5099 6.5099 6.7553 6.7553 6.8166 6.8166 7.0037 7.0037 7.0342 7.0342 7.1451 7.1451 7.1864 7.1864 7.5462 7.5462 7.6112 7.6112 7.7878 7.7878 8.1570 8.1570 8.7374 8.7374 9.0234 9.0234 10.6447 10.6447 11.0464 11.0464 11.3122 11.3122 11.5968 11.5968 11.9031 11.9031 12.3000 12.3000 13.0554 13.0554 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6484 PWs) bands (ev): -18.4279 -18.4279 -18.4203 -18.4203 -13.9792 -13.9792 -13.9784 -13.9784 -13.9456 -13.9456 -13.9441 -13.9441 -11.0191 -11.0191 -11.0182 -11.0182 -10.9873 -10.9873 -10.9841 -10.9841 -10.9696 -10.9696 -10.9676 -10.9676 -5.1528 -5.1528 -5.1329 -5.1329 -3.3084 -3.3084 -3.2647 -3.2647 -3.1075 -3.1075 -3.0556 -3.0556 -0.6403 -0.6403 -0.4613 -0.4613 5.2298 5.2298 5.7210 5.7210 6.4949 6.4949 6.6662 6.6662 6.7559 6.7559 6.8201 6.8201 6.9481 6.9481 7.0659 7.0659 7.1334 7.1334 7.1728 7.1728 7.2321 7.2321 7.2593 7.2593 7.7600 7.7600 8.0736 8.0736 8.3488 8.3488 8.6808 8.6808 10.3206 10.3206 10.7771 10.7771 11.7115 11.7115 11.9924 11.9924 12.4024 12.4024 13.1694 13.1694 13.4481 13.4481 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 0.0000 0.0000 k = 0.1429 0.4124 0.1669 ( 6492 PWs) bands (ev): -18.4260 -18.4260 -18.4222 -18.4222 -13.9790 -13.9790 -13.9786 -13.9786 -13.9453 -13.9453 -13.9444 -13.9444 -11.0189 -11.0189 -11.0184 -11.0184 -10.9867 -10.9867 -10.9847 -10.9847 -10.9692 -10.9692 -10.9681 -10.9681 -5.1474 -5.1474 -5.1359 -5.1359 -3.2880 -3.2880 -3.2552 -3.2552 -3.1165 -3.1165 -3.0886 -3.0886 -0.5931 -0.5931 -0.4978 -0.4978 5.3100 5.3100 5.6319 5.6319 6.4995 6.4995 6.6197 6.6197 6.7774 6.7774 6.8174 6.8174 6.9585 6.9585 7.0544 7.0544 7.1545 7.1545 7.1766 7.1766 7.2262 7.2262 7.2520 7.2520 7.7453 7.7453 7.9969 7.9969 8.5670 8.5670 8.7187 8.7187 10.2798 10.2798 10.5701 10.5701 11.6189 11.6189 11.9257 11.9257 12.6673 12.6673 12.9490 12.9490 13.4539 13.4540 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6484 PWs) bands (ev): -18.4252 -18.4252 -18.4180 -18.4180 -13.9791 -13.9791 -13.9781 -13.9781 -13.9455 -13.9455 -13.9438 -13.9438 -11.0188 -11.0188 -11.0175 -11.0175 -10.9878 -10.9878 -10.9840 -10.9840 -10.9692 -10.9692 -10.9670 -10.9670 -5.1571 -5.1571 -5.1476 -5.1476 -3.3388 -3.3388 -3.2514 -3.2514 -3.1225 -3.1225 -3.0618 -3.0618 -0.6636 -0.6636 -0.3262 -0.3262 4.9870 4.9870 5.5912 5.5912 6.5353 6.5353 6.6895 6.6895 6.7925 6.7925 6.8533 6.8533 6.9384 6.9384 7.0477 7.0477 7.0756 7.0756 7.1436 7.1436 7.1895 7.1895 7.2060 7.2060 7.5915 7.5915 7.8948 7.8948 8.4507 8.4507 8.8082 8.8082 10.0486 10.0486 10.7013 10.7013 11.7401 11.7401 12.1510 12.1510 13.0386 13.0387 13.2431 13.2431 13.6174 13.6174 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 0.0001 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 k = 0.1429 0.5774 0.1669 ( 6480 PWs) bands (ev): -18.4234 -18.4234 -18.4198 -18.4198 -13.9788 -13.9788 -13.9783 -13.9783 -13.9452 -13.9452 -13.9441 -13.9441 -11.0186 -11.0186 -11.0179 -11.0179 -10.9871 -10.9871 -10.9847 -10.9847 -10.9687 -10.9687 -10.9675 -10.9675 -5.1554 -5.1554 -5.1470 -5.1470 -3.3124 -3.3124 -3.2562 -3.2562 -3.1269 -3.1269 -3.0914 -3.0914 -0.5790 -0.5790 -0.4058 -0.4058 5.1043 5.1043 5.4888 5.4888 6.5424 6.5424 6.6721 6.6721 6.7860 6.7860 6.8529 6.8529 6.9390 6.9390 7.0616 7.0616 7.0918 7.0918 7.1384 7.1384 7.1803 7.1803 7.1941 7.1941 7.5830 7.5830 7.8574 7.8574 8.5997 8.5997 8.7747 8.7747 10.1240 10.1240 10.4060 10.4060 11.8152 11.8152 12.0197 12.0197 12.9432 12.9432 13.4915 13.4915 13.6797 13.6797 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 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6476 PWs) bands (ev): -18.4245 -18.4245 -18.4175 -18.4175 -13.9787 -13.9787 -13.9783 -13.9783 -13.9452 -13.9452 -13.9440 -13.9440 -11.0182 -11.0182 -11.0176 -11.0176 -10.9873 -10.9873 -10.9849 -10.9849 -10.9687 -10.9687 -10.9673 -10.9673 -5.1553 -5.1553 -5.1506 -5.1506 -3.3235 -3.3235 -3.2320 -3.2320 -3.1532 -3.1532 -3.0921 -3.0921 -0.5422 -0.5422 -0.4160 -0.4160 5.1258 5.1258 5.6132 5.6132 6.2876 6.2876 6.7048 6.7048 6.7892 6.7892 6.8937 6.8937 6.9237 6.9237 7.0071 7.0071 7.1058 7.1058 7.1333 7.1333 7.1829 7.1829 7.2151 7.2151 7.3378 7.3378 7.7928 7.7928 8.5607 8.5607 8.6391 8.6391 10.4538 10.4538 11.0609 11.0609 11.6716 11.6716 11.9389 11.9389 12.7323 12.7323 13.4794 13.4794 13.6922 13.6922 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 0.0000 0.0000 k = 0.2857 0.4949 0.1669 ( 6489 PWs) bands (ev): -18.4228 -18.4228 -18.4192 -18.4192 -13.9787 -13.9787 -13.9784 -13.9784 -13.9452 -13.9452 -13.9441 -13.9441 -11.0182 -11.0182 -11.0177 -11.0177 -10.9873 -10.9873 -10.9849 -10.9849 -10.9685 -10.9685 -10.9675 -10.9675 -5.1571 -5.1571 -5.1468 -5.1468 -3.2996 -3.2996 -3.2242 -3.2242 -3.1639 -3.1639 -3.1224 -3.1224 -0.5184 -0.5184 -0.4325 -0.4325 5.1378 5.1378 5.6269 5.6269 6.3270 6.3270 6.6920 6.6920 6.7925 6.7925 6.9025 6.9025 6.9207 6.9207 7.0494 7.0494 7.1003 7.1003 7.1287 7.1287 7.1789 7.1789 7.1990 7.1990 7.3433 7.3433 7.6343 7.6343 8.6147 8.6147 8.6994 8.6994 10.3360 10.3360 10.5456 10.5456 12.1383 12.1383 12.7395 12.7395 12.9784 12.9785 13.1452 13.1452 13.6028 13.6028 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 0.0000 0.0000 k = 0.0000 0.1650-0.1669 ( 6497 PWs) bands (ev): -18.4364 -18.4364 -18.4318 -18.4318 -13.9796 -13.9796 -13.9795 -13.9795 -13.9457 -13.9457 -13.9455 -13.9455 -11.0207 -11.0207 -11.0203 -11.0203 -10.9850 -10.9850 -10.9846 -10.9846 -10.9710 -10.9710 -10.9707 -10.9707 -5.1276 -5.1276 -5.0867 -5.0867 -3.3275 -3.3275 -3.1766 -3.1766 -3.0280 -3.0280 -3.0094 -3.0094 -0.8974 -0.8974 -0.6171 -0.6171 5.9494 5.9494 6.0573 6.0573 6.4014 6.4014 6.4599 6.4599 6.7238 6.7238 6.8164 6.8164 7.0087 7.0087 7.0333 7.0333 7.1177 7.1177 7.1687 7.1687 7.4362 7.4362 7.8553 7.8553 8.3171 8.3171 8.5766 8.5766 9.1764 9.1764 9.3883 9.3883 10.7449 10.7449 10.9484 10.9484 11.3133 11.3133 11.4416 11.4416 11.9485 11.9485 12.1228 12.1228 12.3675 12.3675 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 0.0000 0.0000 k = 0.0000 0.3299-0.1669 ( 6488 PWs) bands (ev): -18.4300 -18.4300 -18.4259 -18.4259 -13.9792 -13.9792 -13.9789 -13.9789 -13.9454 -13.9454 -13.9448 -13.9448 -11.0195 -11.0195 -11.0192 -11.0192 -10.9860 -10.9860 -10.9846 -10.9846 -10.9699 -10.9699 -10.9690 -10.9690 -5.1385 -5.1385 -5.1176 -5.1176 -3.2945 -3.2945 -3.2353 -3.2353 -3.0785 -3.0785 -3.0670 -3.0670 -0.6831 -0.6831 -0.5722 -0.5722 5.5866 5.5866 5.7415 5.7415 6.4995 6.4995 6.5613 6.5613 6.7439 6.7439 6.8127 6.8127 7.0113 7.0113 7.0317 7.0317 7.1477 7.1477 7.1874 7.1874 7.3854 7.3854 7.4619 7.4619 7.9443 7.9443 8.1814 8.1814 8.7463 8.7463 8.9134 8.9134 10.3869 10.3869 10.4801 10.4801 11.2678 11.2678 11.8196 11.8196 12.5922 12.5922 12.6901 12.6901 12.8092 12.8092 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 0.0000 0.0000 k = 0.0000 0.4949-0.1669 ( 6483 PWs) bands (ev): -18.4248 -18.4248 -18.4211 -18.4211 -13.9790 -13.9790 -13.9784 -13.9784 -13.9452 -13.9452 -13.9443 -13.9443 -11.0189 -11.0189 -11.0182 -11.0182 -10.9868 -10.9868 -10.9846 -10.9846 -10.9690 -10.9690 -10.9677 -10.9677 -5.1510 -5.1510 -5.1434 -5.1434 -3.3129 -3.3129 -3.2717 -3.2717 -3.1026 -3.1026 -3.0672 -3.0672 -0.6236 -0.6236 -0.4266 -0.4266 5.1261 5.1261 5.4932 5.4932 6.5999 6.5999 6.6947 6.6947 6.7646 6.7646 6.8062 6.8062 6.9801 6.9801 7.0240 7.0240 7.1427 7.1427 7.1486 7.1486 7.1824 7.1824 7.2029 7.2029 7.8919 7.8919 8.1260 8.1260 8.6142 8.6142 8.8930 8.8930 10.0370 10.0370 10.1208 10.1208 11.3942 11.3942 11.5195 11.5195 13.2862 13.2862 13.5055 13.5055 13.7493 13.7494 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1669 ( 6492 PWs) bands (ev): -18.4260 -18.4260 -18.4222 -18.4222 -13.9790 -13.9790 -13.9786 -13.9786 -13.9453 -13.9453 -13.9444 -13.9444 -11.0189 -11.0189 -11.0184 -11.0184 -10.9867 -10.9867 -10.9847 -10.9847 -10.9692 -10.9692 -10.9681 -10.9681 -5.1474 -5.1474 -5.1359 -5.1359 -3.2880 -3.2880 -3.2552 -3.2552 -3.1165 -3.1165 -3.0885 -3.0885 -0.5931 -0.5931 -0.4978 -0.4978 5.3101 5.3101 5.6319 5.6319 6.4995 6.4995 6.6197 6.6197 6.7774 6.7774 6.8174 6.8174 6.9585 6.9585 7.0544 7.0544 7.1545 7.1545 7.1766 7.1766 7.2262 7.2262 7.2520 7.2520 7.7453 7.7453 7.9969 7.9969 8.5670 8.5670 8.7187 8.7187 10.2798 10.2798 10.5701 10.5701 11.6190 11.6190 11.9257 11.9257 12.6673 12.6673 12.9490 12.9490 13.4540 13.4540 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 0.0000 0.0000 the Fermi energy is 9.9251 ev ! total energy = -680.87338624 Ry Harris-Foulkes estimate = -680.87338624 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.53353587 Ry hartree contribution = 186.39468945 Ry xc contribution = -194.51106304 Ry ewald contribution = -412.22341716 Ry smearing contrib. (-TS) = -0.00005961 Ry convergence has been achieved in 9 iterations Writing output data file BaCuBi.save init_run : 2.09s CPU 2.30s WALL ( 1 calls) electrons : 58.51s CPU 61.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.41s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 47.65s CPU 48.27s WALL ( 10 calls) sum_band : 8.70s CPU 10.07s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 2.14s CPU 3.69s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.16s WALL ( 420 calls) cegterg : 45.32s CPU 45.86s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.40s WALL ( 200 calls) addusdens : 1.63s CPU 2.97s WALL ( 10 calls) Called by *egterg: h_psi : 26.75s CPU 27.24s WALL ( 949 calls) s_psi : 2.51s CPU 2.45s WALL ( 949 calls) g_psi : 0.10s CPU 0.07s WALL ( 729 calls) cdiaghg : 11.80s CPU 12.01s WALL ( 909 calls) cegterg:over : 1.82s CPU 1.84s WALL ( 729 calls) cegterg:upda : 1.71s CPU 1.56s WALL ( 729 calls) cegterg:last : 0.54s CPU 0.54s WALL ( 200 calls) cdiaghg:chol : 0.79s CPU 0.72s WALL ( 909 calls) cdiaghg:inve : 0.51s CPU 0.50s WALL ( 909 calls) cdiaghg:para : 0.87s CPU 0.92s WALL ( 1818 calls) Called by h_psi: h_psi:vloc : 22.02s CPU 22.49s WALL ( 949 calls) h_psi:vnl : 4.64s CPU 4.67s WALL ( 949 calls) add_vuspsi : 2.56s CPU 2.60s WALL ( 949 calls) General routines calbec : 2.82s CPU 2.80s WALL ( 1149 calls) fft : 0.35s CPU 0.35s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 23.42s CPU 23.89s WALL ( 221524 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 7.34s CPU 7.53s WALL ( 221908 calls) PWSCF : 1m 5.40s CPU 1m10.54s WALL This run was terminated on: 13:55:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=