Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:18 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 42 35 10 1980 1477 229 Max 43 36 12 1985 1495 236 Sum 1533 1265 365 71339 53519 8375 bravais-lattice index = 14 lattice parameter (alat) = 7.6874 a.u. unit-cell volume = 725.2215 (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)= 7.687405 celldm(2)= 1.000000 celldm(3)= 1.596362 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 1.596362 ) 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 0.626424 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 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 0.1566061), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3132122), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1566061), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3132122), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1566061), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3132122), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1566061), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3132122), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1566061), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3132122), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1566061), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3132122), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1566061), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3132122), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1566061), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3132122), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1566061), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3132122), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1566061), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3132122), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1566061), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1566061), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1566061), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1566061), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3132122), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1566061), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1566061), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1566061), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3132122), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1566061), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1566061), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1566061), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3132122), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1566061), 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: 71339 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 53519 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 392, 58) NL pseudopotentials 0.37 Mb ( 196, 124) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.02 Mb ( 1985) G-vector shells 0.01 Mb ( 931) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 392, 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 47.94172, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 12.2 secs total energy = -376.84951435 Ry Harris-Foulkes estimate = -378.54282057 Ry estimated scf accuracy < 2.09488918 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 5.2 total cpu time spent up to now is 21.1 secs total energy = -375.73221736 Ry Harris-Foulkes estimate = -379.79082995 Ry estimated scf accuracy < 12.50807511 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.8 secs total energy = -378.04526561 Ry Harris-Foulkes estimate = -378.09036912 Ry estimated scf accuracy < 0.25097351 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.6 total cpu time spent up to now is 34.0 secs total energy = -377.97550535 Ry Harris-Foulkes estimate = -378.05110422 Ry estimated scf accuracy < 0.15151810 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 4.6 total cpu time spent up to now is 41.5 secs total energy = -378.00907058 Ry Harris-Foulkes estimate = -378.01215883 Ry estimated scf accuracy < 0.00759547 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 4.6 total cpu time spent up to now is 49.6 secs total energy = -378.01074005 Ry Harris-Foulkes estimate = -378.01088520 Ry estimated scf accuracy < 0.00024142 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 5.0 total cpu time spent up to now is 58.0 secs total energy = -378.01077888 Ry Harris-Foulkes estimate = -378.01084523 Ry estimated scf accuracy < 0.00019027 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 64.1 secs total energy = -378.01080557 Ry Harris-Foulkes estimate = -378.01080581 Ry estimated scf accuracy < 0.00000189 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.9 total cpu time spent up to now is 72.0 secs total energy = -378.01080696 Ry Harris-Foulkes estimate = -378.01080728 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.1 total cpu time spent up to now is 77.0 secs total energy = -378.01080699 Ry Harris-Foulkes estimate = -378.01080705 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -378.01080710 Ry Harris-Foulkes estimate = -378.01080710 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 89.0 secs total energy = -378.01080708 Ry Harris-Foulkes estimate = -378.01080710 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.8 total cpu time spent up to now is 94.7 secs total energy = -378.01080708 Ry Harris-Foulkes estimate = -378.01080708 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.5 total cpu time spent up to now is 101.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6691 PWs) bands (ev): -44.3403 -44.3403 -44.3025 -44.3025 -20.8533 -20.8533 -20.5650 -20.5650 -16.4581 -16.4581 -16.3860 -16.3860 -16.3046 -16.3046 -16.2311 -16.2311 -16.1861 -16.1861 -16.1117 -16.1117 -8.6960 -8.6960 -8.6183 -8.6183 -5.6824 -5.6824 -5.0421 -5.0421 -4.8841 -4.8841 -4.7902 -4.7902 -4.1882 -4.1882 -4.0586 -4.0586 5.1042 5.1042 5.6665 5.6665 5.6867 5.6867 5.7171 5.7171 5.8019 5.8019 5.8268 5.8268 8.1945 8.1945 9.2015 9.2015 11.9007 11.9007 12.2179 12.2179 12.4960 12.4960 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 0.1566 ( 6704 PWs) bands (ev): -44.3403 -44.3403 -44.3025 -44.3025 -20.8549 -20.8549 -20.5632 -20.5632 -16.4582 -16.4582 -16.3857 -16.3857 -16.3046 -16.3046 -16.2314 -16.2314 -16.1859 -16.1859 -16.1116 -16.1116 -8.7636 -8.7636 -8.5702 -8.5702 -5.6729 -5.6729 -5.0280 -5.0280 -4.8664 -4.8664 -4.7903 -4.7903 -4.1695 -4.1695 -4.0586 -4.0586 4.8613 4.8613 5.4763 5.4763 5.6173 5.6173 5.6439 5.6439 5.8678 5.8678 5.8995 5.8995 8.7671 8.7671 9.2563 9.2563 11.2114 11.2114 12.2912 12.2912 12.4846 12.4846 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 0.0000-0.3132 ( 6632 PWs) bands (ev): -44.3403 -44.3403 -44.3025 -44.3025 -20.8565 -20.8565 -20.5614 -20.5614 -16.4580 -16.4580 -16.3851 -16.3851 -16.3043 -16.3043 -16.2313 -16.2313 -16.1857 -16.1857 -16.1115 -16.1115 -8.8069 -8.8069 -8.5464 -8.5464 -5.6636 -5.6636 -5.0146 -5.0146 -4.8480 -4.8480 -4.7905 -4.7905 -4.1502 -4.1502 -4.0586 -4.0586 4.6434 4.6434 5.3211 5.3211 5.5736 5.5736 5.5995 5.5995 5.9099 5.9099 5.9434 5.9434 9.3155 9.3155 9.6067 9.6067 10.3323 10.3323 12.0976 12.0976 12.9293 12.9293 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 ( 6664 PWs) bands (ev): -44.3377 -44.3377 -44.3050 -44.3050 -20.8284 -20.8284 -20.5781 -20.5781 -16.4506 -16.4506 -16.3857 -16.3857 -16.2940 -16.2940 -16.2330 -16.2330 -16.1963 -16.1963 -16.1271 -16.1271 -8.6928 -8.6928 -8.6312 -8.6312 -5.6748 -5.6748 -5.1874 -5.1874 -4.8079 -4.8079 -4.7546 -4.7546 -4.2093 -4.2093 -4.0955 -4.0955 5.1987 5.1987 5.4385 5.4385 5.4894 5.4894 5.6790 5.6790 5.7462 5.7462 5.8044 5.8044 8.8757 8.8757 9.5948 9.5948 11.6134 11.6134 11.8395 11.8395 12.3318 12.3318 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 0.1566 ( 6694 PWs) bands (ev): -44.3377 -44.3377 -44.3050 -44.3050 -20.8297 -20.8297 -20.5766 -20.5766 -16.4507 -16.4507 -16.3855 -16.3855 -16.2941 -16.2941 -16.2332 -16.2332 -16.1962 -16.1962 -16.1272 -16.1272 -8.7568 -8.7568 -8.5873 -8.5873 -5.6624 -5.6624 -5.1683 -5.1683 -4.7955 -4.7955 -4.7528 -4.7528 -4.1948 -4.1948 -4.0969 -4.0969 4.9441 4.9441 5.1973 5.1973 5.5973 5.5973 5.6610 5.6610 5.7668 5.7668 5.8274 5.8274 9.3166 9.3166 9.6375 9.6375 11.1355 11.1355 12.2043 12.2043 12.6157 12.6158 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 0.1667-0.3132 ( 6710 PWs) bands (ev): -44.3377 -44.3377 -44.3050 -44.3050 -20.8311 -20.8311 -20.5751 -20.5751 -16.4508 -16.4508 -16.3852 -16.3852 -16.2942 -16.2942 -16.2334 -16.2334 -16.1961 -16.1961 -16.1271 -16.1271 -8.7971 -8.7971 -8.5670 -8.5670 -5.6503 -5.6503 -5.1497 -5.1497 -4.7829 -4.7829 -4.7505 -4.7505 -4.1796 -4.1796 -4.0987 -4.0987 4.7269 4.7269 5.0635 5.0635 5.5529 5.5529 5.7216 5.7216 5.7300 5.7300 5.8690 5.8690 9.6791 9.6791 9.9580 9.9580 10.5688 10.5688 12.3283 12.3283 12.7732 12.7733 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 ( 6696 PWs) bands (ev): -44.3307 -44.3307 -44.3118 -44.3118 -20.7640 -20.7640 -20.6188 -20.6188 -16.4305 -16.4305 -16.3894 -16.3894 -16.2646 -16.2646 -16.2362 -16.2362 -16.2187 -16.2187 -16.1668 -16.1668 -8.6885 -8.6885 -8.6595 -8.6595 -5.6391 -5.6391 -5.3901 -5.3901 -4.7276 -4.7276 -4.6863 -4.6863 -4.2574 -4.2574 -4.1854 -4.1854 5.0409 5.0409 5.1144 5.1144 5.4755 5.4755 5.6225 5.6225 5.6309 5.6309 5.8336 5.8336 10.1341 10.1341 10.1991 10.1991 11.0572 11.0572 11.6696 11.6696 12.4122 12.4124 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 0.1566 ( 6710 PWs) bands (ev): -44.3307 -44.3307 -44.3118 -44.3118 -20.7647 -20.7647 -20.6179 -20.6179 -16.4306 -16.4306 -16.3892 -16.3892 -16.2647 -16.2647 -16.2361 -16.2361 -16.2187 -16.2187 -16.1669 -16.1669 -8.7347 -8.7347 -8.6342 -8.6342 -5.6221 -5.6221 -5.3700 -5.3700 -4.7190 -4.7190 -4.6807 -4.6807 -4.2499 -4.2499 -4.1867 -4.1867 4.8734 4.8734 4.9969 4.9969 5.4648 5.4648 5.5502 5.5502 5.6936 5.6936 5.8028 5.8028 10.1837 10.1837 10.4169 10.4169 11.1667 11.1667 11.9898 11.9898 12.5167 12.7817 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 0.3333-0.3132 ( 6724 PWs) bands (ev): -44.3307 -44.3307 -44.3118 -44.3118 -20.7654 -20.7654 -20.6171 -20.6171 -16.4306 -16.4306 -16.3891 -16.3891 -16.2647 -16.2647 -16.2362 -16.2362 -16.2186 -16.2186 -16.1671 -16.1671 -8.7638 -8.7638 -8.6256 -8.6256 -5.6053 -5.6053 -5.3503 -5.3503 -4.7106 -4.7106 -4.6743 -4.6743 -4.2420 -4.2420 -4.1880 -4.1880 4.7675 4.7675 4.8180 4.8180 5.4850 5.4850 5.5169 5.5169 5.7175 5.7175 5.7597 5.7597 10.2365 10.2365 10.5638 10.5638 11.3294 11.3294 12.5348 12.5348 12.6320 12.6320 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 ( 6680 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6854 -20.6854 -20.6854 -20.6854 -16.4054 -16.4054 -16.4054 -16.4054 -16.2376 -16.2376 -16.2376 -16.2376 -16.2147 -16.2147 -16.2147 -16.2147 -8.6812 -8.6812 -8.6812 -8.6812 -5.5475 -5.5475 -5.5475 -5.5475 -4.6672 -4.6672 -4.6672 -4.6672 -4.2646 -4.2646 -4.2646 -4.2646 4.9284 4.9284 4.9284 4.9284 5.5835 5.5835 5.5835 5.5835 5.7198 5.7198 5.7198 5.7198 10.3761 10.3761 10.3761 10.3761 11.4581 11.4581 11.4581 11.4581 12.5562 12.5562 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 0.1566 ( 6718 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6854 -20.6854 -20.6854 -20.6854 -16.4055 -16.4055 -16.4055 -16.4055 -16.2377 -16.2377 -16.2377 -16.2377 -16.2148 -16.2148 -16.2148 -16.2148 -8.6917 -8.6917 -8.6917 -8.6917 -5.5285 -5.5285 -5.5285 -5.5285 -4.6600 -4.6600 -4.6600 -4.6600 -4.2620 -4.2620 -4.2620 -4.2620 4.8198 4.8198 4.8199 4.8199 5.5757 5.5757 5.5757 5.5757 5.6621 5.6621 5.6621 5.6621 10.4699 10.4699 10.4700 10.4700 11.8002 11.8002 11.8002 11.8002 12.6542 12.6542 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 = 0.0000-0.5000-0.3132 ( 6716 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6853 -20.6853 -20.6853 -20.6853 -16.4055 -16.4055 -16.4055 -16.4055 -16.2376 -16.2376 -16.2376 -16.2376 -16.2148 -16.2148 -16.2148 -16.2148 -8.7021 -8.7021 -8.7021 -8.7021 -5.5099 -5.5099 -5.5099 -5.5099 -4.6525 -4.6525 -4.6525 -4.6525 -4.2593 -4.2593 -4.2593 -4.2593 4.7111 4.7111 4.7111 4.7111 5.5676 5.5676 5.5676 5.5676 5.6139 5.6139 5.6139 5.6139 10.5588 10.5588 10.5588 10.5588 12.1696 12.1696 12.1697 12.1697 12.7594 12.7594 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 ( 6700 PWs) bands (ev): -44.3355 -44.3355 -44.3071 -44.3071 -20.8059 -20.8059 -20.5887 -20.5887 -16.4503 -16.4503 -16.3874 -16.3874 -16.2843 -16.2843 -16.2300 -16.2300 -16.2154 -16.2154 -16.1286 -16.1286 -8.6849 -8.6849 -8.6325 -8.6325 -5.6819 -5.6819 -5.2493 -5.2493 -4.9162 -4.9162 -4.6261 -4.6261 -4.2502 -4.2502 -4.1298 -4.1298 5.2007 5.2007 5.4230 5.4230 5.4478 5.4478 5.5151 5.5151 5.7256 5.7256 5.8124 5.8124 9.2992 9.2992 9.9755 9.9755 11.6156 11.6156 11.6409 11.6409 12.3307 12.3307 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 0.1566 ( 6711 PWs) bands (ev): -44.3355 -44.3355 -44.3072 -44.3072 -20.8071 -20.8071 -20.5874 -20.5874 -16.4504 -16.4504 -16.3872 -16.3872 -16.2844 -16.2844 -16.2301 -16.2301 -16.2153 -16.2153 -16.1285 -16.1285 -8.7425 -8.7425 -8.5948 -8.5948 -5.6688 -5.6688 -5.2322 -5.2322 -4.9018 -4.9018 -4.6223 -4.6223 -4.2413 -4.2413 -4.1299 -4.1299 4.9670 4.9670 5.2283 5.2283 5.4421 5.4421 5.5550 5.5550 5.7792 5.7792 5.7998 5.7998 9.7112 9.7112 10.0106 10.0106 11.2189 11.2189 12.1724 12.1724 12.6119 12.6119 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 0.1667-0.3132 ( 6722 PWs) bands (ev): -44.3355 -44.3355 -44.3072 -44.3072 -20.8082 -20.8082 -20.5861 -20.5861 -16.4506 -16.4506 -16.3869 -16.3869 -16.2845 -16.2845 -16.2302 -16.2302 -16.2152 -16.2152 -16.1285 -16.1285 -8.7789 -8.7789 -8.5781 -8.5781 -5.6561 -5.6561 -5.2154 -5.2154 -4.8871 -4.8871 -4.6183 -4.6183 -4.2322 -4.2322 -4.1298 -4.1298 4.7637 4.7637 5.1090 5.1090 5.3926 5.3926 5.5891 5.5891 5.7437 5.7437 5.8473 5.8473 10.0471 10.0471 10.2679 10.2679 10.8500 10.8500 12.6097 12.6097 12.6650 12.6650 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 ( 6721 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7483 -20.7483 -20.6223 -20.6223 -16.4423 -16.4423 -16.3978 -16.3978 -16.2717 -16.2717 -16.2465 -16.2465 -16.2115 -16.2115 -16.1440 -16.1440 -8.6688 -8.6688 -8.6397 -8.6397 -5.6723 -5.6723 -5.4172 -5.4172 -4.9166 -4.9166 -4.5540 -4.5540 -4.3656 -4.3656 -4.1618 -4.1618 5.0541 5.0541 5.1841 5.1841 5.5046 5.5046 5.5176 5.5176 5.6623 5.6623 5.7879 5.7879 10.3164 10.3164 10.4923 10.4923 10.9725 10.9725 11.8867 11.8867 12.3797 12.3797 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 0.1566 ( 6720 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7490 -20.7490 -20.6216 -20.6216 -16.4424 -16.4424 -16.3977 -16.3977 -16.2717 -16.2717 -16.2464 -16.2464 -16.2115 -16.2115 -16.1441 -16.1441 -8.7070 -8.7070 -8.6207 -8.6207 -5.6584 -5.6584 -5.4025 -5.4025 -4.9015 -4.9015 -4.5458 -4.5458 -4.3632 -4.3632 -4.1615 -4.1615 4.9056 4.9056 5.0356 5.0356 5.4733 5.4733 5.5187 5.5187 5.6989 5.6989 5.7421 5.7421 10.5323 10.5323 10.6094 10.6094 11.1839 11.1839 12.1858 12.1858 12.5206 12.5206 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 0.3333-0.3132 ( 6718 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7496 -20.7496 -20.6208 -20.6208 -16.4426 -16.4426 -16.3976 -16.3976 -16.2718 -16.2718 -16.2463 -16.2463 -16.2116 -16.2116 -16.1440 -16.1440 -8.7322 -8.7322 -8.6143 -8.6143 -5.6447 -5.6447 -5.3881 -5.3881 -4.8862 -4.8862 -4.5377 -4.5377 -4.3604 -4.3604 -4.1610 -4.1610 4.7577 4.7577 4.9172 4.9172 5.4379 5.4379 5.4930 5.4930 5.7035 5.7035 5.7491 5.7491 10.5864 10.5864 10.7900 10.7900 11.6230 11.6230 12.3315 12.3315 12.6614 12.6614 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 ( 6718 PWs) bands (ev): -44.3211 -44.3211 -44.3211 -44.3211 -20.6794 -20.6794 -20.6793 -20.6793 -16.4245 -16.4245 -16.4174 -16.4174 -16.2699 -16.2699 -16.2585 -16.2585 -16.1782 -16.1782 -16.1741 -16.1741 -8.6533 -8.6533 -8.6532 -8.6532 -5.6231 -5.6231 -5.5409 -5.5409 -4.8856 -4.8856 -4.5590 -4.5590 -4.4199 -4.4199 -4.1696 -4.1696 5.0067 5.0067 5.0261 5.0261 5.4943 5.4943 5.5052 5.5052 5.7430 5.7430 5.7509 5.7509 10.5676 10.5676 10.5812 10.5812 11.4069 11.4069 11.4072 11.4072 12.7098 12.7141 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 0.1566 ( 6728 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6793 -20.6793 -20.6793 -20.6793 -16.4246 -16.4246 -16.4175 -16.4175 -16.2699 -16.2699 -16.2586 -16.2586 -16.1782 -16.1782 -16.1741 -16.1741 -8.6625 -8.6625 -8.6624 -8.6624 -5.6089 -5.6089 -5.5278 -5.5278 -4.8723 -4.8723 -4.5457 -4.5457 -4.4204 -4.4204 -4.1693 -4.1693 4.8648 4.8648 4.8724 4.8724 5.5665 5.5665 5.5681 5.5681 5.6568 5.6568 5.6673 5.6673 10.6730 10.6730 10.6851 10.6851 11.7968 11.7968 11.7986 11.7986 12.8030 12.8055 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 = 0.1667-0.5000-0.3132 ( 6728 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6792 -20.6792 -20.6792 -20.6792 -16.4247 -16.4247 -16.4176 -16.4176 -16.2699 -16.2699 -16.2586 -16.2586 -16.1782 -16.1782 -16.1741 -16.1741 -8.6716 -8.6716 -8.6715 -8.6715 -5.5948 -5.5948 -5.5151 -5.5151 -4.8586 -4.8586 -4.5329 -4.5329 -4.4202 -4.4202 -4.1688 -4.1688 4.7407 4.7407 4.7411 4.7411 5.5693 5.5693 5.5867 5.5867 5.6223 5.6223 5.6238 5.6238 10.7761 10.7761 10.7869 10.7869 12.3195 12.3195 12.3268 12.3268 12.7794 12.7797 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 ( 6718 PWs) bands (ev): -44.3258 -44.3258 -44.3164 -44.3164 -20.7098 -20.7098 -20.6367 -20.6367 -16.4568 -16.4568 -16.4236 -16.4236 -16.2794 -16.2794 -16.2705 -16.2705 -16.1701 -16.1701 -16.1279 -16.1279 -8.6257 -8.6257 -8.6037 -8.6037 -5.7345 -5.7345 -5.5475 -5.5475 -4.9758 -4.9758 -4.6058 -4.6058 -4.4283 -4.4283 -4.1868 -4.1868 5.0461 5.0461 5.2190 5.2190 5.4032 5.4032 5.6084 5.6084 5.6631 5.6631 5.7099 5.7099 10.6808 10.6808 10.8726 10.8726 11.0242 11.0242 11.8493 11.8493 12.7456 12.7456 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 0.1566 ( 6739 PWs) bands (ev): -44.3258 -44.3258 -44.3164 -44.3164 -20.7101 -20.7101 -20.6362 -20.6362 -16.4570 -16.4570 -16.4238 -16.4238 -16.2795 -16.2795 -16.2706 -16.2706 -16.1701 -16.1701 -16.1280 -16.1280 -8.6470 -8.6470 -8.5980 -8.5980 -5.7239 -5.7239 -5.5391 -5.5391 -4.9575 -4.9575 -4.5885 -4.5885 -4.4333 -4.4333 -4.1880 -4.1880 4.8598 4.8598 5.1437 5.1437 5.4167 5.4167 5.5777 5.5777 5.6354 5.6354 5.6920 5.6920 10.9771 10.9771 11.1034 11.1034 11.1887 11.1887 12.3645 12.3645 12.7596 12.7596 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 0.3333-0.3132 ( 6716 PWs) bands (ev): -44.3258 -44.3258 -44.3163 -44.3163 -20.7103 -20.7103 -20.6357 -20.6357 -16.4573 -16.4573 -16.4239 -16.4239 -16.2795 -16.2795 -16.2705 -16.2705 -16.1700 -16.1700 -16.1280 -16.1280 -8.6630 -8.6630 -8.5974 -8.5974 -5.7133 -5.7133 -5.5308 -5.5308 -4.9393 -4.9393 -4.5714 -4.5714 -4.4379 -4.4379 -4.1891 -4.1891 4.7106 4.7106 5.0865 5.0865 5.3184 5.3184 5.5065 5.5065 5.6496 5.6496 5.7516 5.7516 11.1073 11.1073 11.1888 11.1888 12.2070 12.2070 12.2198 12.2198 12.9450 12.9450 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 ( 6732 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6672 -20.6672 -20.6672 -20.6672 -16.4531 -16.4531 -16.4477 -16.4477 -16.2829 -16.2829 -16.2760 -16.2760 -16.1386 -16.1386 -16.1373 -16.1373 -8.5950 -8.5950 -8.5949 -8.5949 -5.7355 -5.7355 -5.6657 -5.6657 -4.9453 -4.9453 -4.6884 -4.6884 -4.4129 -4.4129 -4.2204 -4.2204 5.0849 5.0849 5.1000 5.1000 5.5088 5.5088 5.5171 5.5171 5.6872 5.6872 5.6957 5.6957 10.9553 10.9553 10.9642 10.9642 11.2815 11.2815 11.2825 11.2825 13.3712 13.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1566 ( 6726 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6671 -20.6671 -20.6671 -20.6671 -16.4534 -16.4534 -16.4480 -16.4480 -16.2831 -16.2831 -16.2761 -16.2761 -16.1385 -16.1385 -16.1372 -16.1372 -8.6019 -8.6019 -8.6018 -8.6018 -5.7259 -5.7259 -5.6577 -5.6577 -4.9289 -4.9289 -4.6714 -4.6714 -4.4171 -4.4171 -4.2225 -4.2225 4.9557 4.9557 4.9582 4.9582 5.5582 5.5582 5.5671 5.5671 5.6205 5.6205 5.6245 5.6245 11.0790 11.0790 11.0836 11.0836 11.7633 11.7633 11.7667 11.7667 13.3527 13.3527 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 = 0.3333-0.5000-0.3132 ( 6724 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6670 -20.6670 -20.6669 -20.6669 -16.4537 -16.4537 -16.4482 -16.4482 -16.2831 -16.2831 -16.2762 -16.2762 -16.1386 -16.1386 -16.1373 -16.1373 -8.6087 -8.6087 -8.6087 -8.6087 -5.7163 -5.7163 -5.6498 -5.6498 -4.9128 -4.9128 -4.6550 -4.6550 -4.4205 -4.4205 -4.2243 -4.2243 4.8440 4.8440 4.8494 4.8494 5.4500 5.4500 5.4662 5.4662 5.6909 5.6909 5.6956 5.6956 11.2114 11.2114 11.2139 11.2139 12.5894 12.5894 12.5920 12.5920 12.9335 12.9335 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 ( 6740 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6611 -20.6611 -20.6611 -20.6611 -16.4643 -16.4643 -16.4643 -16.4643 -16.2831 -16.2831 -16.2831 -16.2831 -16.1238 -16.1238 -16.1238 -16.1238 -8.5645 -8.5645 -8.5645 -8.5645 -5.7777 -5.7777 -5.7777 -5.7777 -4.8363 -4.8363 -4.8363 -4.8363 -4.3358 -4.3358 -4.3358 -4.3358 5.0877 5.0877 5.0877 5.0877 5.5710 5.5710 5.5710 5.5710 5.6432 5.6432 5.6432 5.6432 11.1430 11.1430 11.1430 11.1430 11.1866 11.1866 11.1866 11.1866 14.0769 14.0769 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 0.1566 ( 6764 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6609 -20.6609 -20.6609 -20.6609 -16.4647 -16.4647 -16.4647 -16.4647 -16.2834 -16.2834 -16.2834 -16.2834 -16.1238 -16.1238 -16.1238 -16.1238 -8.5704 -8.5704 -8.5704 -8.5704 -5.7685 -5.7685 -5.7685 -5.7685 -4.8213 -4.8213 -4.8213 -4.8213 -4.3402 -4.3402 -4.3402 -4.3402 5.0171 5.0171 5.0171 5.0171 5.4741 5.4741 5.4741 5.4741 5.6566 5.6566 5.6566 5.6566 11.2648 11.2648 11.2648 11.2648 11.7039 11.7039 11.7039 11.7039 13.7821 13.7821 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 =-0.5000-0.5000-0.3132 ( 6664 PWs) bands (ev): -44.3209 -44.3209 -44.3209 -44.3209 -20.6608 -20.6608 -20.6608 -20.6608 -16.4648 -16.4648 -16.4648 -16.4648 -16.2832 -16.2832 -16.2832 -16.2832 -16.1236 -16.1236 -16.1236 -16.1236 -8.5763 -8.5763 -8.5763 -8.5763 -5.7592 -5.7592 -5.7592 -5.7592 -4.8069 -4.8069 -4.8069 -4.8069 -4.3441 -4.3441 -4.3441 -4.3441 4.9615 4.9615 4.9615 4.9615 5.3251 5.3251 5.3251 5.3251 5.7198 5.7198 5.7198 5.7198 11.4082 11.4082 11.4082 11.4082 12.5447 12.5447 12.5447 12.5447 13.1438 13.1438 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 0.1566 ( 6694 PWs) bands (ev): -44.3377 -44.3377 -44.3050 -44.3050 -20.8297 -20.8297 -20.5766 -20.5766 -16.4507 -16.4507 -16.3855 -16.3855 -16.2941 -16.2941 -16.2332 -16.2332 -16.1962 -16.1962 -16.1272 -16.1272 -8.7568 -8.7568 -8.5873 -8.5873 -5.6624 -5.6624 -5.1683 -5.1683 -4.7955 -4.7955 -4.7528 -4.7528 -4.1948 -4.1948 -4.0969 -4.0969 4.9441 4.9441 5.1973 5.1973 5.5973 5.5973 5.6610 5.6610 5.7668 5.7668 5.8274 5.8274 9.3166 9.3166 9.6375 9.6375 11.1355 11.1355 12.2043 12.2043 12.6158 12.6158 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 0.1566 ( 6710 PWs) bands (ev): -44.3307 -44.3307 -44.3118 -44.3118 -20.7647 -20.7647 -20.6179 -20.6179 -16.4306 -16.4306 -16.3892 -16.3892 -16.2647 -16.2647 -16.2361 -16.2361 -16.2187 -16.2187 -16.1669 -16.1669 -8.7347 -8.7347 -8.6342 -8.6342 -5.6221 -5.6221 -5.3700 -5.3700 -4.7190 -4.7190 -4.6807 -4.6807 -4.2499 -4.2499 -4.1867 -4.1867 4.8734 4.8734 4.9969 4.9969 5.4648 5.4648 5.5502 5.5502 5.6936 5.6936 5.8028 5.8028 10.1837 10.1837 10.4169 10.4169 11.1667 11.1667 11.9898 11.9898 12.5167 12.5167 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 ( 6700 PWs) bands (ev): -44.3355 -44.3355 -44.3071 -44.3071 -20.8059 -20.8059 -20.5887 -20.5887 -16.4503 -16.4503 -16.3874 -16.3874 -16.2843 -16.2843 -16.2300 -16.2300 -16.2154 -16.2154 -16.1286 -16.1286 -8.6849 -8.6849 -8.6325 -8.6325 -5.6819 -5.6819 -5.2493 -5.2493 -4.9162 -4.9162 -4.6261 -4.6261 -4.2502 -4.2502 -4.1298 -4.1298 5.2007 5.2007 5.4230 5.4230 5.4478 5.4478 5.5151 5.5151 5.7256 5.7256 5.8124 5.8124 9.2992 9.2992 9.9755 9.9755 11.6156 11.6156 11.6409 11.6409 12.3307 12.3307 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 0.1566 ( 6711 PWs) bands (ev): -44.3355 -44.3355 -44.3072 -44.3072 -20.8071 -20.8071 -20.5874 -20.5874 -16.4504 -16.4504 -16.3872 -16.3872 -16.2844 -16.2844 -16.2301 -16.2301 -16.2153 -16.2153 -16.1285 -16.1285 -8.7425 -8.7425 -8.5948 -8.5948 -5.6688 -5.6688 -5.2322 -5.2322 -4.9018 -4.9018 -4.6223 -4.6223 -4.2413 -4.2413 -4.1299 -4.1299 4.9670 4.9670 5.2283 5.2283 5.4421 5.4421 5.5550 5.5550 5.7792 5.7792 5.7998 5.7998 9.7112 9.7112 10.0106 10.0106 11.2189 11.2189 12.1724 12.1724 12.6119 12.6120 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 0.1566 ( 6711 PWs) bands (ev): -44.3355 -44.3355 -44.3072 -44.3072 -20.8071 -20.8071 -20.5874 -20.5874 -16.4504 -16.4504 -16.3872 -16.3872 -16.2844 -16.2844 -16.2301 -16.2301 -16.2153 -16.2153 -16.1285 -16.1285 -8.7425 -8.7425 -8.5948 -8.5948 -5.6688 -5.6688 -5.2322 -5.2322 -4.9018 -4.9018 -4.6223 -4.6223 -4.2413 -4.2413 -4.1299 -4.1299 4.9670 4.9670 5.2283 5.2283 5.4421 5.4421 5.5550 5.5550 5.7792 5.7792 5.7998 5.7998 9.7112 9.7112 10.0106 10.0106 11.2189 11.2189 12.1724 12.1724 12.6119 12.7226 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 = 0.1667-0.1667-0.3132 ( 6722 PWs) bands (ev): -44.3355 -44.3355 -44.3072 -44.3072 -20.8082 -20.8082 -20.5861 -20.5861 -16.4506 -16.4506 -16.3869 -16.3869 -16.2845 -16.2845 -16.2302 -16.2302 -16.2152 -16.2152 -16.1285 -16.1285 -8.7789 -8.7789 -8.5781 -8.5781 -5.6561 -5.6561 -5.2154 -5.2154 -4.8871 -4.8871 -4.6183 -4.6183 -4.2322 -4.2322 -4.1298 -4.1298 4.7637 4.7637 5.1090 5.1090 5.3926 5.3926 5.5891 5.5891 5.7437 5.7437 5.8473 5.8473 10.0471 10.0471 10.2679 10.2679 10.8500 10.8500 12.6097 12.6097 12.6650 12.6650 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 ( 6721 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7483 -20.7483 -20.6223 -20.6223 -16.4423 -16.4423 -16.3978 -16.3978 -16.2717 -16.2717 -16.2465 -16.2465 -16.2115 -16.2115 -16.1441 -16.1441 -8.6688 -8.6688 -8.6397 -8.6397 -5.6723 -5.6723 -5.4172 -5.4172 -4.9166 -4.9166 -4.5540 -4.5540 -4.3656 -4.3656 -4.1618 -4.1618 5.0541 5.0541 5.1841 5.1841 5.5046 5.5046 5.5176 5.5176 5.6623 5.6623 5.7879 5.7879 10.3164 10.3164 10.4923 10.4923 10.9725 10.9725 11.8867 11.8867 12.3797 12.3797 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 0.1566 ( 6720 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7490 -20.7490 -20.6216 -20.6216 -16.4424 -16.4424 -16.3977 -16.3977 -16.2717 -16.2717 -16.2464 -16.2464 -16.2115 -16.2115 -16.1441 -16.1441 -8.7070 -8.7070 -8.6207 -8.6207 -5.6584 -5.6584 -5.4025 -5.4025 -4.9015 -4.9015 -4.5458 -4.5458 -4.3632 -4.3632 -4.1615 -4.1615 4.9056 4.9056 5.0356 5.0356 5.4733 5.4733 5.5187 5.5187 5.6989 5.6989 5.7421 5.7421 10.5322 10.5322 10.6094 10.6094 11.1839 11.1839 12.1858 12.1858 12.5206 12.5206 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 0.1566 ( 6720 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7490 -20.7490 -20.6216 -20.6216 -16.4424 -16.4424 -16.3977 -16.3977 -16.2717 -16.2717 -16.2464 -16.2464 -16.2115 -16.2115 -16.1441 -16.1441 -8.7070 -8.7070 -8.6207 -8.6207 -5.6584 -5.6584 -5.4025 -5.4025 -4.9015 -4.9015 -4.5458 -4.5458 -4.3632 -4.3632 -4.1615 -4.1615 4.9056 4.9056 5.0356 5.0356 5.4733 5.4733 5.5187 5.5187 5.6989 5.6989 5.7421 5.7421 10.5322 10.5322 10.6094 10.6094 11.1839 11.1839 12.1858 12.1858 12.5206 12.5206 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 0.1566 ( 6720 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7490 -20.7490 -20.6216 -20.6216 -16.4424 -16.4424 -16.3977 -16.3977 -16.2717 -16.2717 -16.2464 -16.2464 -16.2115 -16.2115 -16.1441 -16.1441 -8.7070 -8.7070 -8.6207 -8.6207 -5.6584 -5.6584 -5.4025 -5.4025 -4.9015 -4.9015 -4.5458 -4.5458 -4.3632 -4.3632 -4.1615 -4.1615 4.9056 4.9056 5.0356 5.0356 5.4733 5.4733 5.5187 5.5187 5.6989 5.6989 5.7421 5.7421 10.5323 10.5323 10.6094 10.6094 11.1839 11.1839 12.1858 12.1858 12.5206 12.5206 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 = 0.3333-0.1667-0.3132 ( 6718 PWs) bands (ev): -44.3294 -44.3294 -44.3130 -44.3130 -20.7496 -20.7496 -20.6208 -20.6208 -16.4426 -16.4426 -16.3976 -16.3976 -16.2718 -16.2718 -16.2463 -16.2463 -16.2116 -16.2116 -16.1440 -16.1440 -8.7322 -8.7322 -8.6143 -8.6143 -5.6447 -5.6447 -5.3881 -5.3881 -4.8862 -4.8862 -4.5377 -4.5377 -4.3604 -4.3604 -4.1610 -4.1610 4.7577 4.7577 4.9172 4.9172 5.4379 5.4379 5.4930 5.4930 5.7035 5.7035 5.7491 5.7491 10.5864 10.5864 10.7900 10.7900 11.6230 11.6230 12.3315 12.3315 12.6614 12.6614 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 0.1566 ( 6728 PWs) bands (ev): -44.3212 -44.3212 -44.3212 -44.3212 -20.6793 -20.6793 -20.6793 -20.6793 -16.4246 -16.4246 -16.4175 -16.4175 -16.2699 -16.2699 -16.2586 -16.2586 -16.1782 -16.1782 -16.1741 -16.1741 -8.6625 -8.6625 -8.6624 -8.6624 -5.6089 -5.6089 -5.5278 -5.5278 -4.8723 -4.8723 -4.5457 -4.5457 -4.4204 -4.4204 -4.1693 -4.1693 4.8648 4.8648 4.8724 4.8724 5.5665 5.5665 5.5681 5.5681 5.6568 5.6568 5.6673 5.6673 10.6730 10.6730 10.6851 10.6851 11.7968 11.7968 11.7986 11.7986 12.8029 12.8054 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 ( 6718 PWs) bands (ev): -44.3258 -44.3258 -44.3164 -44.3164 -20.7098 -20.7098 -20.6367 -20.6367 -16.4568 -16.4568 -16.4236 -16.4236 -16.2794 -16.2794 -16.2705 -16.2705 -16.1701 -16.1701 -16.1279 -16.1279 -8.6257 -8.6257 -8.6037 -8.6037 -5.7345 -5.7345 -5.5475 -5.5475 -4.9758 -4.9758 -4.6058 -4.6058 -4.4283 -4.4283 -4.1868 -4.1868 5.0461 5.0461 5.2190 5.2190 5.4032 5.4032 5.6084 5.6084 5.6631 5.6631 5.7099 5.7099 10.6808 10.6808 10.8726 10.8726 11.0242 11.0242 11.8493 11.8493 12.7456 12.7456 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 0.1566 ( 6739 PWs) bands (ev): -44.3258 -44.3258 -44.3164 -44.3164 -20.7101 -20.7101 -20.6362 -20.6362 -16.4570 -16.4570 -16.4238 -16.4238 -16.2795 -16.2795 -16.2706 -16.2706 -16.1701 -16.1701 -16.1280 -16.1280 -8.6470 -8.6470 -8.5980 -8.5980 -5.7239 -5.7239 -5.5391 -5.5391 -4.9575 -4.9575 -4.5885 -4.5885 -4.4333 -4.4333 -4.1880 -4.1880 4.8598 4.8598 5.1437 5.1437 5.4167 5.4167 5.5777 5.5777 5.6354 5.6354 5.6920 5.6920 10.9771 10.9771 11.1034 11.1034 11.1887 11.1887 12.3645 12.3645 12.7595 12.7595 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 0.1566 ( 6739 PWs) bands (ev): -44.3258 -44.3258 -44.3164 -44.3164 -20.7101 -20.7101 -20.6362 -20.6362 -16.4570 -16.4570 -16.4238 -16.4238 -16.2795 -16.2795 -16.2706 -16.2706 -16.1701 -16.1701 -16.1280 -16.1280 -8.6470 -8.6470 -8.5980 -8.5980 -5.7239 -5.7239 -5.5391 -5.5391 -4.9575 -4.9575 -4.5885 -4.5885 -4.4333 -4.4333 -4.1880 -4.1880 4.8598 4.8598 5.1437 5.1437 5.4167 5.4167 5.5777 5.5777 5.6354 5.6354 5.6920 5.6920 10.9771 10.9771 11.1034 11.1034 11.1887 11.1887 12.3645 12.3645 12.7596 12.7596 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 = 0.3333-0.3333-0.3132 ( 6716 PWs) bands (ev): -44.3258 -44.3258 -44.3163 -44.3163 -20.7103 -20.7103 -20.6357 -20.6357 -16.4573 -16.4573 -16.4239 -16.4239 -16.2795 -16.2795 -16.2705 -16.2705 -16.1700 -16.1700 -16.1280 -16.1280 -8.6630 -8.6630 -8.5974 -8.5974 -5.7133 -5.7133 -5.5308 -5.5308 -4.9393 -4.9393 -4.5714 -4.5714 -4.4379 -4.4379 -4.1891 -4.1891 4.7106 4.7106 5.0865 5.0865 5.3184 5.3184 5.5065 5.5065 5.6496 5.6496 5.7516 5.7516 11.1073 11.1073 11.1888 11.1888 12.2070 12.2070 12.2198 12.2198 12.9450 12.9450 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 0.1566 ( 6726 PWs) bands (ev): -44.3210 -44.3210 -44.3210 -44.3210 -20.6671 -20.6671 -20.6671 -20.6671 -16.4534 -16.4534 -16.4480 -16.4480 -16.2831 -16.2831 -16.2761 -16.2761 -16.1385 -16.1385 -16.1372 -16.1372 -8.6019 -8.6019 -8.6018 -8.6018 -5.7259 -5.7259 -5.6577 -5.6577 -4.9289 -4.9289 -4.6714 -4.6714 -4.4171 -4.4171 -4.2225 -4.2225 4.9557 4.9557 4.9582 4.9582 5.5582 5.5582 5.5671 5.5671 5.6205 5.6205 5.6245 5.6245 11.0790 11.0790 11.0836 11.0836 11.7633 11.7633 11.7667 11.7667 13.3527 13.3528 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 6.7952 ev ! total energy = -378.01080708 Ry Harris-Foulkes estimate = -378.01080708 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.92187154 Ry hartree contribution = 121.51652766 Ry xc contribution = -83.56010914 Ry ewald contribution = -216.04535407 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbNaO.save init_run : 2.27s CPU 2.39s WALL ( 1 calls) electrons : 95.50s CPU 96.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.54s CPU 83.82s WALL ( 14 calls) sum_band : 12.17s CPU 12.33s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.04s WALL ( 15 calls) newd : 0.70s CPU 0.72s WALL ( 15 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.28s WALL ( 1363 calls) cegterg : 79.16s CPU 80.09s WALL ( 658 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.65s WALL ( 658 calls) addusdens : 0.49s CPU 0.50s WALL ( 14 calls) Called by *egterg: h_psi : 49.29s CPU 50.06s WALL ( 3092 calls) s_psi : 2.58s CPU 2.35s WALL ( 3092 calls) g_psi : 0.12s CPU 0.14s WALL ( 2387 calls) cdiaghg : 19.32s CPU 19.40s WALL ( 3045 calls) cegterg:over : 2.71s CPU 2.87s WALL ( 2387 calls) cegterg:upda : 2.82s CPU 2.86s WALL ( 2387 calls) cegterg:last : 0.79s CPU 0.87s WALL ( 658 calls) cdiaghg:chol : 1.24s CPU 1.13s WALL ( 3045 calls) cdiaghg:inve : 0.75s CPU 0.70s WALL ( 3045 calls) cdiaghg:para : 1.10s CPU 1.14s WALL ( 6090 calls) Called by h_psi: h_psi:vloc : 43.56s CPU 44.04s WALL ( 3092 calls) h_psi:vnl : 5.48s CPU 5.76s WALL ( 3092 calls) add_vuspsi : 2.56s CPU 2.73s WALL ( 3092 calls) General routines calbec : 3.88s CPU 4.00s WALL ( 3750 calls) fft : 0.15s CPU 0.11s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 49.54s CPU 50.01s WALL ( 471244 calls) interpolate : 0.06s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 17.61s CPU 18.02s WALL ( 471809 calls) PWSCF : 1m42.46s CPU 1m46.24s WALL This run was terminated on: 20:56: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=