Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:37:22 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 41 33 9 1833 1369 211 Max 42 34 10 1837 1396 222 Sum 1481 1217 349 66051 49821 7821 bravais-lattice index = 14 lattice parameter (alat) = 7.5627 a.u. unit-cell volume = 671.6174 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 67.0000 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)= 7.562683 celldm(2)= 1.000000 celldm(3)= 1.552724 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.552724 ) 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 0.644030 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) 4 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 47 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1610074), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3220148), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1610074), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3220148), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1610074), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3220148), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1610074), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3220148), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1610074), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3220148), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1610074), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3220148), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1610074), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3220148), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1610074), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3220148), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1610074), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3220148), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1610074), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3220148), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1610074), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1610074), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1610074), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1610074), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3220148), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1610074), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1610074), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1610074), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3220148), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1610074), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1610074), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1610074), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3220148), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1610074), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.2500000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0277778 Dense grid: 66051 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 49821 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 354, 58) NL pseudopotentials 0.33 Mb ( 177, 124) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1835) G-vector shells 0.01 Mb ( 938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 354, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.94975, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 11.1 secs total energy = -376.09614304 Ry Harris-Foulkes estimate = -377.70125242 Ry estimated scf accuracy < 2.00792009 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 5.1 total cpu time spent up to now is 19.1 secs total energy = -375.32150534 Ry Harris-Foulkes estimate = -378.79982947 Ry estimated scf accuracy < 10.32501071 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.8 secs total energy = -377.23033557 Ry Harris-Foulkes estimate = -377.25909576 Ry estimated scf accuracy < 0.17084867 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 1.9 total cpu time spent up to now is 30.4 secs total energy = -377.17860300 Ry Harris-Foulkes estimate = -377.23697460 Ry estimated scf accuracy < 0.10676462 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.0 total cpu time spent up to now is 37.7 secs total energy = -377.20582234 Ry Harris-Foulkes estimate = -377.21528597 Ry estimated scf accuracy < 0.02470415 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 3.5 total cpu time spent up to now is 43.4 secs total energy = -377.20890140 Ry Harris-Foulkes estimate = -377.20930747 Ry estimated scf accuracy < 0.00076016 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.2 total cpu time spent up to now is 52.4 secs total energy = -377.20931410 Ry Harris-Foulkes estimate = -377.20939599 Ry estimated scf accuracy < 0.00021714 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 2.8 total cpu time spent up to now is 57.5 secs total energy = -377.20933965 Ry Harris-Foulkes estimate = -377.20934174 Ry estimated scf accuracy < 0.00000865 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 5.1 total cpu time spent up to now is 64.4 secs total energy = -377.20935026 Ry Harris-Foulkes estimate = -377.20935113 Ry estimated scf accuracy < 0.00000455 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 68.7 secs total energy = -377.20935022 Ry Harris-Foulkes estimate = -377.20935044 Ry estimated scf accuracy < 0.00000158 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 74.1 secs total energy = -377.20935046 Ry Harris-Foulkes estimate = -377.20935050 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.5 total cpu time spent up to now is 80.2 secs total energy = -377.20935047 Ry Harris-Foulkes estimate = -377.20935048 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 85.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6203 PWs) bands (ev): -45.0663 -45.0663 -45.0208 -45.0208 -24.6518 -24.6518 -24.4666 -24.4666 -17.1959 -17.1959 -17.1081 -17.1081 -17.0476 -17.0476 -16.9433 -16.9433 -16.9043 -16.9043 -16.8282 -16.8282 -9.5384 -9.5384 -9.5278 -9.5278 -8.4195 -8.4195 -8.1667 -8.1667 -8.1562 -8.1562 -7.9658 -7.9658 -7.7100 -7.7100 -7.6923 -7.6923 4.1904 4.1904 4.8816 4.8816 4.8931 4.8931 4.9128 4.9128 5.0012 5.0012 5.0205 5.0205 7.4332 7.4332 9.2190 9.2190 11.3816 11.3816 11.5433 11.5433 12.0212 12.0212 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 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 0.1610 ( 6191 PWs) bands (ev): -45.0663 -45.0663 -45.0208 -45.0208 -24.6524 -24.6524 -24.4660 -24.4660 -17.1959 -17.1959 -17.1075 -17.1075 -17.0476 -17.0476 -16.9432 -16.9432 -16.9040 -16.9040 -16.8281 -16.8281 -9.6894 -9.6894 -9.4240 -9.4240 -8.4084 -8.4084 -8.1568 -8.1568 -8.1454 -8.1454 -7.9547 -7.9547 -7.7094 -7.7094 -7.6613 -7.6613 4.0496 4.0496 4.6441 4.6441 4.8325 4.8325 4.8507 4.8507 5.0569 5.0569 5.0793 5.0793 7.9943 7.9943 9.2826 9.2826 10.3789 10.3789 12.2066 12.2079 12.2079 12.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3220 ( 6158 PWs) bands (ev): -45.0663 -45.0663 -45.0207 -45.0207 -24.6529 -24.6529 -24.4654 -24.4654 -17.1957 -17.1957 -17.1069 -17.1069 -17.0474 -17.0474 -16.9432 -16.9432 -16.9038 -16.9038 -16.8280 -16.8280 -9.7623 -9.7623 -9.3984 -9.3984 -8.3987 -8.3987 -8.1575 -8.1575 -8.1203 -8.1203 -7.9465 -7.9465 -7.7089 -7.7089 -7.6297 -7.6297 3.9085 3.9085 4.4610 4.4610 4.7938 4.7938 4.8112 4.8112 5.0921 5.0921 5.1155 5.1155 8.9106 8.9106 9.3522 9.3522 9.3789 9.3789 12.0159 12.0159 12.7378 12.7381 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 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 ( 6190 PWs) bands (ev): -45.0632 -45.0632 -45.0237 -45.0237 -24.6366 -24.6366 -24.4760 -24.4760 -17.1869 -17.1869 -17.1071 -17.1071 -17.0357 -17.0357 -16.9461 -16.9461 -16.9161 -16.9161 -16.8459 -16.8459 -9.5678 -9.5678 -9.5449 -9.5449 -8.3942 -8.3942 -8.1682 -8.1682 -8.1224 -8.1224 -7.9664 -7.9664 -7.7252 -7.7252 -7.7117 -7.7117 4.2828 4.2828 4.6192 4.6192 4.6822 4.6822 4.8900 4.8900 4.9667 4.9667 4.9924 4.9924 8.0678 8.0678 9.5413 9.5413 11.1949 11.1949 11.3601 11.3601 11.8119 11.8119 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 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 0.1610 ( 6203 PWs) bands (ev): -45.0632 -45.0632 -45.0238 -45.0238 -24.6371 -24.6371 -24.4755 -24.4755 -17.1869 -17.1869 -17.1066 -17.1066 -17.0357 -17.0357 -16.9461 -16.9461 -16.9160 -16.9160 -16.8460 -16.8460 -9.6965 -9.6965 -9.4638 -9.4638 -8.3790 -8.3790 -8.1458 -8.1458 -8.1193 -8.1193 -7.9584 -7.9584 -7.7240 -7.7240 -7.6877 -7.6877 4.1134 4.1134 4.3814 4.3814 4.8259 4.8259 4.8333 4.8333 4.9427 4.9427 5.0280 5.0280 8.5081 8.5081 9.5897 9.5897 10.4624 10.4624 11.9040 11.9040 12.1956 12.1957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3220 ( 6214 PWs) bands (ev): -45.0632 -45.0632 -45.0238 -45.0238 -24.6376 -24.6376 -24.4750 -24.4750 -17.1870 -17.1870 -17.1062 -17.1062 -17.0358 -17.0358 -16.9461 -16.9461 -16.9159 -16.9159 -16.8461 -16.8461 -9.7630 -9.7630 -9.4442 -9.4442 -8.3655 -8.3655 -8.1222 -8.1222 -8.1157 -8.1157 -7.9517 -7.9517 -7.7236 -7.7236 -7.6620 -7.6620 3.9570 3.9570 4.2374 4.2374 4.7901 4.7901 4.8933 4.8933 4.9047 4.9047 5.0606 5.0606 9.2181 9.2181 9.6414 9.6414 9.7219 9.7219 12.1149 12.1149 12.4225 12.4231 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 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 ( 6218 PWs) bands (ev): -45.0547 -45.0547 -45.0319 -45.0319 -24.5970 -24.5970 -24.5041 -24.5041 -17.1622 -17.1622 -17.1103 -17.1103 -17.0022 -17.0022 -16.9522 -16.9522 -16.9413 -16.9413 -16.8913 -16.8913 -9.6196 -9.6196 -9.5930 -9.5930 -8.3201 -8.3201 -8.1531 -8.1531 -8.0486 -8.0486 -7.9736 -7.9736 -7.7904 -7.7904 -7.7489 -7.7489 4.1850 4.1850 4.2498 4.2498 4.5849 4.5849 4.8613 4.8613 4.8922 4.8922 4.9814 4.9814 9.3538 9.3538 10.0406 10.0406 10.7008 10.7008 11.2170 11.2170 11.8878 11.8879 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 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 0.1610 ( 6233 PWs) bands (ev): -45.0547 -45.0547 -45.0320 -45.0320 -24.5972 -24.5972 -24.5038 -24.5038 -17.1623 -17.1623 -17.1101 -17.1101 -17.0023 -17.0023 -16.9524 -16.9524 -16.9411 -16.9411 -16.8914 -16.8914 -9.6984 -9.6984 -9.5611 -9.5611 -8.2975 -8.2975 -8.1291 -8.1291 -8.0417 -8.0417 -7.9690 -7.9690 -7.7796 -7.7796 -7.7458 -7.7458 4.0370 4.0370 4.0933 4.0933 4.6633 4.6633 4.8136 4.8136 4.9305 4.9305 4.9648 4.9648 9.6125 9.6125 10.0854 10.0854 10.5892 10.5892 11.5508 11.5508 12.1753 12.1754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3220 ( 6238 PWs) bands (ev): -45.0547 -45.0547 -45.0320 -45.0320 -24.5975 -24.5975 -24.5035 -24.5035 -17.1623 -17.1623 -17.1099 -17.1099 -17.0024 -17.0024 -16.9522 -16.9522 -16.9410 -16.9410 -16.8915 -16.8915 -9.7462 -9.7462 -9.5587 -9.5587 -8.2778 -8.2778 -8.1045 -8.1045 -8.0357 -8.0357 -7.9639 -7.9639 -7.7709 -7.7709 -7.7394 -7.7394 3.9260 3.9260 3.9440 3.9440 4.7150 4.7150 4.7867 4.7867 4.9356 4.9356 4.9545 4.9545 9.8905 9.8905 10.1275 10.1275 10.5014 10.5014 11.9451 11.9451 12.3207 12.3207 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 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 ( 6232 PWs) bands (ev): -45.0433 -45.0433 -45.0433 -45.0433 -24.5476 -24.5476 -24.5476 -24.5476 -17.1306 -17.1306 -17.1306 -17.1306 -16.9615 -16.9615 -16.9615 -16.9615 -16.9429 -16.9429 -16.9429 -16.9429 -9.6329 -9.6329 -9.6329 -9.6329 -8.2131 -8.2131 -8.2131 -8.2131 -7.9789 -7.9789 -7.9789 -7.9789 -7.8100 -7.8100 -7.8100 -7.8100 4.0534 4.0534 4.0534 4.0534 4.8326 4.8326 4.8326 4.8326 4.8555 4.8555 4.8555 4.8555 10.2221 10.2221 10.2221 10.2221 10.6883 10.6883 10.6883 10.6883 12.2625 12.2625 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 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 0.1610 ( 6212 PWs) bands (ev): -45.0433 -45.0433 -45.0433 -45.0433 -24.5476 -24.5476 -24.5476 -24.5476 -17.1306 -17.1306 -17.1306 -17.1306 -16.9615 -16.9615 -16.9615 -16.9615 -16.9429 -16.9429 -16.9429 -16.9429 -9.6558 -9.6558 -9.6558 -9.6558 -8.1895 -8.1895 -8.1895 -8.1895 -7.9691 -7.9691 -7.9691 -7.9691 -7.8082 -7.8082 -7.8082 -7.8082 3.9361 3.9361 3.9361 3.9361 4.8320 4.8320 4.8320 4.8320 4.8518 4.8518 4.8518 4.8518 10.2324 10.2324 10.2324 10.2324 11.0146 11.0146 11.0146 11.0146 12.3494 12.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3220 ( 6260 PWs) bands (ev): -45.0433 -45.0433 -45.0433 -45.0433 -24.5476 -24.5476 -24.5476 -24.5476 -17.1307 -17.1307 -17.1307 -17.1307 -16.9617 -16.9617 -16.9617 -16.9617 -16.9429 -16.9429 -16.9429 -16.9429 -9.6778 -9.6778 -9.6778 -9.6778 -8.1688 -8.1688 -8.1688 -8.1688 -7.9576 -7.9576 -7.9576 -7.9576 -7.8060 -7.8060 -7.8060 -7.8060 3.8270 3.8270 3.8270 3.8270 4.8281 4.8281 4.8281 4.8281 4.8472 4.8472 4.8472 4.8472 10.2632 10.2632 10.2632 10.2632 11.3518 11.3518 11.3518 11.3518 12.4425 12.4425 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 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 ( 6216 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6230 -24.6230 -24.4838 -24.4838 -17.1875 -17.1875 -17.1087 -17.1087 -17.0213 -17.0213 -16.9452 -16.9452 -16.9391 -16.9391 -16.8461 -16.8461 -9.5706 -9.5706 -9.5516 -9.5516 -8.4072 -8.4072 -8.2064 -8.2064 -8.0611 -8.0611 -7.9565 -7.9565 -7.7580 -7.7580 -7.7258 -7.7258 4.3205 4.3205 4.5816 4.5816 4.6375 4.6375 4.6860 4.6860 4.9073 4.9073 5.0081 5.0081 8.5109 8.5109 9.8352 9.8352 11.0620 11.0620 11.4462 11.4462 11.8012 11.8012 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 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 0.1610 ( 6226 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6234 -24.6234 -24.4834 -24.4834 -17.1875 -17.1875 -17.1084 -17.1084 -17.0214 -17.0214 -16.9453 -16.9453 -16.9390 -16.9390 -16.8461 -16.8461 -9.6844 -9.6844 -9.4848 -9.4848 -8.3946 -8.3946 -8.1799 -8.1799 -8.0508 -8.0508 -7.9545 -7.9545 -7.7544 -7.7544 -7.7081 -7.7081 4.1371 4.1371 4.3820 4.3820 4.6301 4.6301 4.7640 4.7640 4.9559 4.9559 4.9845 4.9845 8.9059 8.9059 9.8744 9.8744 10.6000 10.6000 11.8559 11.8559 12.1582 12.1582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3220 ( 6202 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6238 -24.6238 -24.4829 -24.4829 -17.1875 -17.1875 -17.1080 -17.1080 -17.0213 -17.0213 -16.9452 -16.9452 -16.9389 -16.9389 -16.8462 -16.8462 -9.7446 -9.7446 -9.4706 -9.4706 -8.3844 -8.3844 -8.1508 -8.1508 -8.0428 -8.0428 -7.9522 -7.9522 -7.7531 -7.7531 -7.6873 -7.6873 3.9750 3.9750 4.2589 4.2589 4.5887 4.5887 4.8099 4.8099 4.9594 4.9594 4.9946 4.9946 9.5040 9.5040 9.9156 9.9156 10.0535 10.0535 12.2424 12.2425 12.3158 12.3175 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 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 ( 6220 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5879 -24.5879 -24.5073 -24.5073 -17.1789 -17.1789 -17.1220 -17.1220 -16.9982 -16.9982 -16.9729 -16.9729 -16.9329 -16.9329 -16.8625 -16.8625 -9.5826 -9.5826 -9.5722 -9.5722 -8.3796 -8.3796 -8.2096 -8.2096 -8.0688 -8.0688 -7.9175 -7.9175 -7.8318 -7.8318 -7.7461 -7.7461 4.1839 4.1839 4.3138 4.3138 4.6472 4.6472 4.7218 4.7218 4.8374 4.8374 4.9569 4.9569 9.5467 9.5467 10.2714 10.2714 10.6734 10.6734 11.4330 11.4330 11.9585 11.9586 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 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 0.1610 ( 6218 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5881 -24.5881 -24.5071 -24.5071 -17.1791 -17.1791 -17.1219 -17.1219 -16.9983 -16.9983 -16.9728 -16.9728 -16.9329 -16.9329 -16.8625 -16.8625 -9.6556 -9.6556 -9.5428 -9.5428 -8.3703 -8.3703 -8.1855 -8.1855 -8.0527 -8.0527 -7.9093 -7.9093 -7.8264 -7.8264 -7.7412 -7.7412 4.0581 4.0581 4.1671 4.1671 4.6454 4.6454 4.7187 4.7187 4.8716 4.8716 4.9405 4.9405 9.8325 9.8325 10.3184 10.3184 10.7096 10.7096 11.7450 11.7450 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3220 ( 6220 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5883 -24.5883 -24.5068 -24.5068 -17.1793 -17.1793 -17.1218 -17.1218 -16.9984 -16.9984 -16.9727 -16.9727 -16.9330 -16.9330 -16.8625 -16.8625 -9.6981 -9.6981 -9.5424 -9.5424 -8.3626 -8.3626 -8.1635 -8.1635 -8.0351 -8.0351 -7.9028 -7.9028 -7.8207 -7.8207 -7.7341 -7.7341 3.9326 3.9326 4.0550 4.0550 4.6147 4.6147 4.7215 4.7215 4.9000 4.9000 4.9299 4.9299 10.1196 10.1196 10.3652 10.3652 10.7922 10.7922 11.9441 11.9441 12.2946 12.2947 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 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 ( 6212 PWs) bands (ev): -45.0432 -45.0432 -45.0432 -45.0432 -24.5447 -24.5447 -24.5447 -24.5447 -17.1561 -17.1561 -17.1490 -17.1490 -16.9941 -16.9941 -16.9823 -16.9823 -16.8999 -16.8999 -16.8955 -16.8955 -9.5899 -9.5899 -9.5879 -9.5879 -8.2942 -8.2942 -8.2594 -8.2594 -8.0678 -8.0678 -7.9529 -7.9529 -7.8346 -7.8346 -7.7562 -7.7562 4.1172 4.1172 4.1195 4.1195 4.7429 4.7429 4.7544 4.7544 4.8565 4.8565 4.8681 4.8681 10.3428 10.3428 10.3453 10.3453 10.7571 10.7571 10.7582 10.7582 12.3209 12.3234 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 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 0.1610 ( 6220 PWs) bands (ev): -45.0432 -45.0432 -45.0432 -45.0432 -24.5447 -24.5447 -24.5447 -24.5447 -17.1563 -17.1563 -17.1492 -17.1492 -16.9941 -16.9941 -16.9824 -16.9824 -16.9000 -16.9000 -16.8955 -16.8955 -9.6101 -9.6101 -9.6084 -9.6084 -8.2826 -8.2826 -8.2532 -8.2532 -8.0420 -8.0420 -7.9316 -7.9316 -7.8353 -7.8353 -7.7558 -7.7558 3.9987 3.9987 3.9995 3.9995 4.7731 4.7731 4.7755 4.7755 4.8301 4.8301 4.8311 4.8311 10.3938 10.3938 10.3969 10.3969 11.1142 11.1142 11.1145 11.1145 12.3962 12.3998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3220 ( 6240 PWs) bands (ev): -45.0432 -45.0432 -45.0432 -45.0432 -24.5446 -24.5446 -24.5446 -24.5446 -17.1565 -17.1565 -17.1494 -17.1494 -16.9942 -16.9942 -16.9824 -16.9824 -16.9000 -16.9000 -16.8955 -16.8955 -9.6297 -9.6297 -9.6282 -9.6282 -8.2722 -8.2722 -8.2480 -8.2480 -8.0161 -8.0161 -7.9103 -7.9103 -7.8353 -7.8353 -7.7551 -7.7551 3.8897 3.8897 3.8925 3.8925 4.7488 4.7488 4.7645 4.7645 4.8308 4.8308 4.8410 4.8410 10.4571 10.4571 10.4604 10.4604 11.5430 11.5430 11.5432 11.5432 12.3886 12.3921 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 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 ( 6222 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5650 -24.5650 -24.5184 -24.5184 -17.1991 -17.1991 -17.1576 -17.1576 -17.0010 -17.0010 -16.9930 -16.9930 -16.8898 -16.8898 -16.8430 -16.8430 -9.5255 -9.5255 -9.5104 -9.5104 -8.4798 -8.4798 -8.3054 -8.3054 -8.0720 -8.0720 -7.9454 -7.9454 -7.8338 -7.8338 -7.7553 -7.7553 4.1619 4.1619 4.3398 4.3398 4.5761 4.5761 4.7444 4.7444 4.7762 4.7762 4.8974 4.8974 10.0634 10.0634 10.5955 10.5955 10.6093 10.6093 11.3706 11.3706 12.3370 12.3371 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 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 0.1610 ( 6216 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5651 -24.5651 -24.5182 -24.5182 -17.1994 -17.1994 -17.1578 -17.1578 -17.0009 -17.0009 -16.9930 -16.9930 -16.8898 -16.8898 -16.8430 -16.8430 -9.5649 -9.5649 -9.5074 -9.5074 -8.4736 -8.4736 -8.2986 -8.2986 -8.0477 -8.0477 -7.9237 -7.9237 -7.8352 -7.8352 -7.7537 -7.7537 4.0363 4.0363 4.2765 4.2765 4.5041 4.5041 4.7502 4.7502 4.7990 4.7990 4.8628 4.8628 10.3604 10.3604 10.6926 10.6926 10.8119 10.8119 11.8115 11.8115 12.3188 12.3188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3220 ( 6224 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5652 -24.5652 -24.5181 -24.5181 -17.1997 -17.1997 -17.1581 -17.1581 -17.0010 -17.0010 -16.9931 -16.9931 -16.8899 -16.8899 -16.8430 -16.8430 -9.5932 -9.5932 -9.5142 -9.5142 -8.4677 -8.4677 -8.2926 -8.2926 -8.0231 -8.0231 -7.9046 -7.9046 -7.8355 -7.8355 -7.7509 -7.7509 3.9228 3.9228 4.2247 4.2247 4.4162 4.4162 4.7054 4.7054 4.8414 4.8414 4.8649 4.8649 10.5737 10.5737 10.7782 10.7782 11.3889 11.3889 11.8718 11.8719 12.4495 12.4495 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 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 ( 6228 PWs) bands (ev): -45.0430 -45.0430 -45.0430 -45.0430 -24.5388 -24.5388 -24.5388 -24.5388 -17.1946 -17.1946 -17.1896 -17.1896 -17.0030 -17.0030 -16.9965 -16.9965 -16.8546 -16.8546 -16.8532 -16.8532 -9.4895 -9.4895 -9.4867 -9.4867 -8.4498 -8.4498 -8.4399 -8.4399 -8.0505 -8.0505 -7.9808 -7.9808 -7.8230 -7.8230 -7.7658 -7.7658 4.1936 4.1936 4.1941 4.1941 4.6709 4.6709 4.6720 4.6720 4.8429 4.8429 4.8459 4.8459 10.5723 10.5723 10.5734 10.5734 10.8031 10.8031 10.8048 10.8048 12.7125 12.7183 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 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 0.1610 ( 6234 PWs) bands (ev): -45.0430 -45.0430 -45.0430 -45.0430 -24.5387 -24.5387 -24.5387 -24.5387 -17.1949 -17.1949 -17.1900 -17.1900 -17.0031 -17.0031 -16.9965 -16.9965 -16.8547 -16.8547 -16.8533 -16.8533 -9.5053 -9.5053 -9.5029 -9.5029 -8.4448 -8.4448 -8.4366 -8.4366 -8.0264 -8.0264 -7.9585 -7.9585 -7.8236 -7.8236 -7.7661 -7.7661 4.0947 4.0947 4.0978 4.0978 4.6855 4.6855 4.6978 4.6978 4.7855 4.7855 4.7921 4.7921 10.6924 10.6924 10.6942 10.6942 11.2329 11.2329 11.2341 11.2341 12.6768 12.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3220 ( 6224 PWs) bands (ev): -45.0430 -45.0430 -45.0430 -45.0430 -24.5387 -24.5387 -24.5387 -24.5387 -17.1953 -17.1953 -17.1903 -17.1903 -17.0032 -17.0032 -16.9966 -16.9966 -16.8546 -16.8546 -16.8533 -16.8533 -9.5207 -9.5207 -9.5186 -9.5186 -8.4398 -8.4398 -8.4331 -8.4331 -8.0036 -8.0036 -7.9381 -7.9381 -7.8225 -7.8225 -7.7656 -7.7656 4.0082 4.0082 4.0138 4.0138 4.6228 4.6228 4.6381 4.6381 4.8057 4.8057 4.8127 4.8127 10.8215 10.8215 10.8232 10.8232 11.9701 11.9701 11.9718 11.9719 12.2633 12.2638 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 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 ( 6268 PWs) bands (ev): -45.0429 -45.0429 -45.0429 -45.0429 -24.5358 -24.5358 -24.5358 -24.5358 -17.2100 -17.2100 -17.2100 -17.2100 -17.0020 -17.0020 -17.0020 -17.0020 -16.8377 -16.8377 -16.8377 -16.8377 -9.4280 -9.4280 -9.4280 -9.4280 -8.5363 -8.5363 -8.5363 -8.5363 -8.0098 -8.0098 -8.0098 -8.0098 -7.8040 -7.8040 -7.8040 -7.8040 4.1926 4.1926 4.1926 4.1926 4.6801 4.6801 4.6801 4.6801 4.8284 4.8284 4.8284 4.8284 10.6848 10.6848 10.6848 10.6848 10.7786 10.7786 10.7786 10.7786 13.0799 13.0799 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 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 0.1610 ( 6228 PWs) bands (ev): -45.0429 -45.0429 -45.0429 -45.0429 -24.5357 -24.5357 -24.5357 -24.5357 -17.2103 -17.2103 -17.2103 -17.2103 -17.0020 -17.0020 -17.0020 -17.0020 -16.8376 -16.8376 -16.8376 -16.8376 -9.4426 -9.4426 -9.4426 -9.4426 -8.5300 -8.5300 -8.5300 -8.5300 -7.9905 -7.9905 -7.9905 -7.9905 -7.8048 -7.8048 -7.8048 -7.8048 4.1233 4.1233 4.1233 4.1233 4.6985 4.6985 4.6985 4.6985 4.7425 4.7425 4.7425 4.7425 10.8250 10.8250 10.8250 10.8250 11.2428 11.2428 11.2428 11.2428 12.8760 12.8760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3220 ( 6208 PWs) bands (ev): -45.0429 -45.0429 -45.0429 -45.0429 -24.5357 -24.5357 -24.5357 -24.5357 -17.2107 -17.2107 -17.2107 -17.2107 -17.0021 -17.0021 -17.0021 -17.0021 -16.8376 -16.8376 -16.8376 -16.8376 -9.4567 -9.4567 -9.4567 -9.4567 -8.5236 -8.5236 -8.5236 -8.5236 -7.9730 -7.9730 -7.9730 -7.9730 -7.8042 -7.8042 -7.8042 -7.8042 4.0659 4.0659 4.0659 4.0659 4.5801 4.5801 4.5801 4.5801 4.7891 4.7891 4.7891 4.7891 10.9835 10.9835 10.9835 10.9835 12.1342 12.1342 12.1344 12.1344 12.2351 12.2351 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 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 0.1610 ( 6203 PWs) bands (ev): -45.0632 -45.0632 -45.0238 -45.0238 -24.6371 -24.6371 -24.4755 -24.4755 -17.1869 -17.1869 -17.1066 -17.1066 -17.0357 -17.0357 -16.9461 -16.9461 -16.9160 -16.9160 -16.8460 -16.8460 -9.6965 -9.6965 -9.4638 -9.4638 -8.3790 -8.3790 -8.1458 -8.1458 -8.1193 -8.1193 -7.9584 -7.9584 -7.7240 -7.7240 -7.6877 -7.6877 4.1134 4.1134 4.3814 4.3814 4.8259 4.8259 4.8333 4.8333 4.9427 4.9427 5.0280 5.0280 8.5081 8.5081 9.5897 9.5897 10.4624 10.4624 11.9039 11.9040 12.1956 12.1958 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 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 0.1610 ( 6233 PWs) bands (ev): -45.0547 -45.0547 -45.0320 -45.0320 -24.5972 -24.5972 -24.5038 -24.5038 -17.1623 -17.1623 -17.1101 -17.1101 -17.0023 -17.0023 -16.9524 -16.9524 -16.9411 -16.9411 -16.8914 -16.8914 -9.6984 -9.6984 -9.5611 -9.5611 -8.2975 -8.2975 -8.1291 -8.1291 -8.0417 -8.0417 -7.9690 -7.9690 -7.7796 -7.7796 -7.7458 -7.7458 4.0370 4.0370 4.0933 4.0933 4.6633 4.6633 4.8136 4.8136 4.9305 4.9305 4.9648 4.9648 9.6125 9.6125 10.0854 10.0854 10.5892 10.5892 11.5508 11.5508 12.1753 12.1753 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 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 ( 6216 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6230 -24.6230 -24.4838 -24.4838 -17.1875 -17.1875 -17.1087 -17.1087 -17.0213 -17.0213 -16.9452 -16.9452 -16.9391 -16.9391 -16.8461 -16.8461 -9.5706 -9.5706 -9.5516 -9.5516 -8.4072 -8.4072 -8.2064 -8.2064 -8.0611 -8.0611 -7.9565 -7.9565 -7.7580 -7.7580 -7.7258 -7.7258 4.3205 4.3205 4.5816 4.5816 4.6375 4.6375 4.6860 4.6860 4.9073 4.9073 5.0081 5.0081 8.5109 8.5109 9.8352 9.8352 11.0620 11.0620 11.4462 11.4462 11.8012 11.8012 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 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 0.1610 ( 6226 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6234 -24.6234 -24.4834 -24.4834 -17.1875 -17.1875 -17.1084 -17.1084 -17.0214 -17.0214 -16.9453 -16.9453 -16.9390 -16.9390 -16.8461 -16.8461 -9.6844 -9.6844 -9.4848 -9.4848 -8.3946 -8.3946 -8.1799 -8.1799 -8.0508 -8.0508 -7.9545 -7.9545 -7.7544 -7.7544 -7.7081 -7.7081 4.1371 4.1371 4.3820 4.3820 4.6301 4.6301 4.7640 4.7640 4.9559 4.9559 4.9845 4.9845 8.9059 8.9059 9.8744 9.8744 10.6000 10.6000 11.8559 11.8559 12.1582 12.1582 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 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 0.1610 ( 6226 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6234 -24.6234 -24.4834 -24.4834 -17.1875 -17.1875 -17.1084 -17.1084 -17.0214 -17.0214 -16.9453 -16.9453 -16.9390 -16.9390 -16.8461 -16.8461 -9.6844 -9.6844 -9.4848 -9.4848 -8.3946 -8.3946 -8.1799 -8.1799 -8.0508 -8.0508 -7.9545 -7.9545 -7.7544 -7.7544 -7.7081 -7.7081 4.1371 4.1371 4.3820 4.3820 4.6301 4.6301 4.7640 4.7640 4.9559 4.9559 4.9845 4.9845 8.9059 8.9059 9.8744 9.8744 10.6000 10.6000 11.8559 11.8559 12.1582 12.1582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.3220 ( 6202 PWs) bands (ev): -45.0605 -45.0605 -45.0263 -45.0263 -24.6238 -24.6238 -24.4829 -24.4829 -17.1875 -17.1875 -17.1080 -17.1080 -17.0213 -17.0213 -16.9452 -16.9452 -16.9389 -16.9389 -16.8462 -16.8462 -9.7446 -9.7446 -9.4706 -9.4706 -8.3844 -8.3844 -8.1508 -8.1508 -8.0428 -8.0428 -7.9522 -7.9522 -7.7531 -7.7531 -7.6873 -7.6873 3.9750 3.9750 4.2589 4.2589 4.5887 4.5887 4.8099 4.8099 4.9594 4.9594 4.9946 4.9946 9.5040 9.5040 9.9156 9.9156 10.0535 10.0535 12.2424 12.2425 12.3158 12.3159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 6220 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5879 -24.5879 -24.5073 -24.5073 -17.1789 -17.1789 -17.1220 -17.1220 -16.9982 -16.9982 -16.9729 -16.9729 -16.9329 -16.9329 -16.8625 -16.8625 -9.5826 -9.5826 -9.5722 -9.5722 -8.3796 -8.3796 -8.2096 -8.2096 -8.0688 -8.0688 -7.9175 -7.9175 -7.8318 -7.8318 -7.7461 -7.7461 4.1839 4.1839 4.3138 4.3138 4.6472 4.6472 4.7218 4.7218 4.8374 4.8374 4.9569 4.9569 9.5467 9.5467 10.2714 10.2714 10.6734 10.6734 11.4330 11.4330 11.9585 11.9585 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 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 0.1610 ( 6218 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5881 -24.5881 -24.5071 -24.5071 -17.1791 -17.1791 -17.1219 -17.1219 -16.9983 -16.9983 -16.9728 -16.9728 -16.9329 -16.9329 -16.8625 -16.8625 -9.6556 -9.6556 -9.5428 -9.5428 -8.3703 -8.3703 -8.1855 -8.1855 -8.0527 -8.0527 -7.9093 -7.9093 -7.8264 -7.8264 -7.7412 -7.7412 4.0581 4.0581 4.1671 4.1671 4.6454 4.6454 4.7187 4.7187 4.8716 4.8716 4.9405 4.9405 9.8325 9.8325 10.3184 10.3184 10.7096 10.7096 11.7450 11.7450 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1610 ( 6218 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5881 -24.5881 -24.5071 -24.5071 -17.1791 -17.1791 -17.1219 -17.1219 -16.9983 -16.9983 -16.9728 -16.9728 -16.9329 -16.9329 -16.8625 -16.8625 -9.6556 -9.6556 -9.5428 -9.5428 -8.3703 -8.3703 -8.1855 -8.1855 -8.0527 -8.0527 -7.9093 -7.9093 -7.8264 -7.8264 -7.7412 -7.7412 4.0581 4.0581 4.1671 4.1671 4.6454 4.6454 4.7187 4.7187 4.8716 4.8716 4.9405 4.9405 9.8325 9.8325 10.3184 10.3184 10.7096 10.7096 11.7450 11.7450 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1610 ( 6218 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5881 -24.5881 -24.5071 -24.5071 -17.1791 -17.1791 -17.1219 -17.1219 -16.9983 -16.9983 -16.9728 -16.9728 -16.9329 -16.9329 -16.8625 -16.8625 -9.6556 -9.6556 -9.5428 -9.5428 -8.3703 -8.3703 -8.1855 -8.1855 -8.0527 -8.0527 -7.9093 -7.9093 -7.8264 -7.8264 -7.7412 -7.7412 4.0581 4.0581 4.1671 4.1671 4.6454 4.6454 4.7187 4.7187 4.8716 4.8716 4.9405 4.9405 9.8325 9.8325 10.3184 10.3184 10.7096 10.7096 11.7450 11.7450 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.3220 ( 6220 PWs) bands (ev): -45.0531 -45.0531 -45.0334 -45.0334 -24.5883 -24.5883 -24.5068 -24.5068 -17.1793 -17.1793 -17.1218 -17.1218 -16.9984 -16.9984 -16.9727 -16.9727 -16.9330 -16.9330 -16.8625 -16.8625 -9.6981 -9.6981 -9.5424 -9.5424 -8.3626 -8.3626 -8.1635 -8.1635 -8.0351 -8.0351 -7.9028 -7.9028 -7.8207 -7.8207 -7.7341 -7.7341 3.9326 3.9326 4.0550 4.0550 4.6147 4.6147 4.7215 4.7215 4.9000 4.9000 4.9299 4.9299 10.1196 10.1196 10.3652 10.3652 10.7922 10.7922 11.9441 11.9441 12.2946 12.2947 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 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 0.1610 ( 6220 PWs) bands (ev): -45.0432 -45.0432 -45.0432 -45.0432 -24.5447 -24.5447 -24.5447 -24.5447 -17.1563 -17.1563 -17.1492 -17.1492 -16.9941 -16.9941 -16.9824 -16.9824 -16.9000 -16.9000 -16.8955 -16.8955 -9.6101 -9.6101 -9.6084 -9.6084 -8.2826 -8.2826 -8.2532 -8.2532 -8.0420 -8.0420 -7.9316 -7.9316 -7.8353 -7.8353 -7.7558 -7.7558 3.9987 3.9987 3.9995 3.9995 4.7731 4.7731 4.7755 4.7755 4.8301 4.8301 4.8311 4.8311 10.3938 10.3938 10.3969 10.3969 11.1142 11.1142 11.1145 11.1145 12.3966 12.3989 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 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 ( 6222 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5650 -24.5650 -24.5184 -24.5184 -17.1991 -17.1991 -17.1576 -17.1576 -17.0010 -17.0010 -16.9930 -16.9930 -16.8898 -16.8898 -16.8430 -16.8430 -9.5255 -9.5255 -9.5104 -9.5104 -8.4798 -8.4798 -8.3054 -8.3054 -8.0720 -8.0720 -7.9454 -7.9454 -7.8338 -7.8338 -7.7553 -7.7553 4.1619 4.1619 4.3398 4.3398 4.5761 4.5761 4.7444 4.7444 4.7762 4.7762 4.8974 4.8974 10.0634 10.0634 10.5955 10.5955 10.6093 10.6093 11.3706 11.3706 12.3370 12.3370 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 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 0.1610 ( 6216 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5651 -24.5651 -24.5182 -24.5182 -17.1994 -17.1994 -17.1578 -17.1578 -17.0009 -17.0009 -16.9930 -16.9930 -16.8898 -16.8898 -16.8429 -16.8429 -9.5649 -9.5649 -9.5074 -9.5074 -8.4736 -8.4736 -8.2986 -8.2986 -8.0477 -8.0477 -7.9237 -7.9237 -7.8352 -7.8352 -7.7537 -7.7537 4.0363 4.0363 4.2765 4.2765 4.5041 4.5041 4.7502 4.7502 4.7990 4.7990 4.8628 4.8628 10.3604 10.3604 10.6926 10.6926 10.8119 10.8119 11.8115 11.8115 12.3188 12.3188 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 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 0.1610 ( 6216 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5651 -24.5651 -24.5182 -24.5182 -17.1994 -17.1994 -17.1578 -17.1578 -17.0009 -17.0009 -16.9930 -16.9930 -16.8898 -16.8898 -16.8429 -16.8429 -9.5649 -9.5649 -9.5074 -9.5074 -8.4736 -8.4736 -8.2986 -8.2986 -8.0477 -8.0477 -7.9237 -7.9237 -7.8352 -7.8352 -7.7537 -7.7537 4.0363 4.0363 4.2765 4.2765 4.5041 4.5041 4.7502 4.7502 4.7990 4.7990 4.8628 4.8628 10.3604 10.3604 10.6926 10.6926 10.8119 10.8119 11.8115 11.8115 12.3188 12.3188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.3220 ( 6224 PWs) bands (ev): -45.0488 -45.0488 -45.0374 -45.0374 -24.5652 -24.5652 -24.5181 -24.5181 -17.1997 -17.1997 -17.1581 -17.1581 -17.0010 -17.0010 -16.9931 -16.9931 -16.8899 -16.8899 -16.8430 -16.8430 -9.5932 -9.5932 -9.5142 -9.5142 -8.4677 -8.4677 -8.2926 -8.2926 -8.0231 -8.0231 -7.9046 -7.9046 -7.8355 -7.8355 -7.7509 -7.7509 3.9228 3.9228 4.2247 4.2247 4.4162 4.4162 4.7054 4.7054 4.8414 4.8414 4.8649 4.8649 10.5737 10.5737 10.7782 10.7782 11.3889 11.3889 11.8718 11.8719 12.4495 12.4496 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 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 0.1610 ( 6234 PWs) bands (ev): -45.0430 -45.0430 -45.0430 -45.0430 -24.5387 -24.5387 -24.5387 -24.5387 -17.1949 -17.1949 -17.1900 -17.1900 -17.0031 -17.0031 -16.9965 -16.9965 -16.8547 -16.8547 -16.8533 -16.8533 -9.5053 -9.5053 -9.5029 -9.5029 -8.4448 -8.4448 -8.4366 -8.4366 -8.0264 -8.0264 -7.9585 -7.9585 -7.8236 -7.8236 -7.7661 -7.7661 4.0947 4.0947 4.0978 4.0978 4.6855 4.6855 4.6978 4.6978 4.7855 4.7855 4.7921 4.7921 10.6924 10.6924 10.6942 10.6942 11.2329 11.2329 11.2341 11.2341 12.6763 12.6763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8320 ev ! total energy = -377.20935047 Ry Harris-Foulkes estimate = -377.20935047 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -209.66346750 Ry hartree contribution = 124.46129802 Ry xc contribution = -67.37528798 Ry ewald contribution = -224.63189301 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KNaO.save init_run : 1.91s CPU 2.03s WALL ( 1 calls) electrons : 80.80s CPU 82.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.74s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 70.42s CPU 71.68s WALL ( 13 calls) sum_band : 9.65s CPU 9.76s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.64s CPU 0.66s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 1269 calls) cegterg : 67.38s CPU 68.39s WALL ( 611 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.58s WALL ( 611 calls) addusdens : 0.42s CPU 0.42s WALL ( 13 calls) Called by *egterg: h_psi : 38.34s CPU 39.08s WALL ( 3083 calls) s_psi : 2.12s CPU 2.15s WALL ( 3083 calls) g_psi : 0.10s CPU 0.12s WALL ( 2425 calls) cdiaghg : 19.24s CPU 19.63s WALL ( 3036 calls) cegterg:over : 2.77s CPU 2.59s WALL ( 2425 calls) cegterg:upda : 2.78s CPU 2.64s WALL ( 2425 calls) cegterg:last : 0.66s CPU 0.77s WALL ( 611 calls) cdiaghg:chol : 1.10s CPU 1.15s WALL ( 3036 calls) cdiaghg:inve : 0.72s CPU 0.71s WALL ( 3036 calls) cdiaghg:para : 1.12s CPU 1.14s WALL ( 6072 calls) Called by h_psi: h_psi:vloc : 32.88s CPU 33.63s WALL ( 3083 calls) h_psi:vnl : 5.26s CPU 5.25s WALL ( 3083 calls) add_vuspsi : 2.47s CPU 2.49s WALL ( 3083 calls) General routines calbec : 3.66s CPU 3.62s WALL ( 3694 calls) fft : 0.12s CPU 0.10s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 37.00s CPU 37.79s WALL ( 439844 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 15.28s CPU 15.37s WALL ( 440370 calls) PWSCF : 1m27.24s CPU 1m30.69s WALL This run was terminated on: 19:38:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=