Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 79 48 13 4397 2093 311 Max 80 49 14 4402 2121 316 Sum 2869 1759 499 158399 75815 11309 bravais-lattice index = 14 lattice parameter (alat) = 10.3825 a.u. unit-cell volume = 1236.9354 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.382533 celldm(2)= 1.000000 celldm(3)= 1.276164 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.276164 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.783598 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 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 0.1958996), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3917992), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1958996), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3917992), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1958996), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3917992), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1958996), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3917992), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1958996), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3917992), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1958996), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3917992), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1958996), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3917992), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1958996), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1958996), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1958996), wk = 0.0833333 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 = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 158399 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 75815 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 540, 116) NL pseudopotentials 1.22 Mb ( 270, 297) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4402) G-vector shells 0.02 Mb ( 2082) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.82 Mb ( 540, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.05 Mb ( 297, 2, 116) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.96573, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 95.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 26.7 secs total energy = -612.21032787 Ry Harris-Foulkes estimate = -614.75999292 Ry estimated scf accuracy < 3.46613618 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 5.0 total cpu time spent up to now is 43.6 secs total energy = -612.94103138 Ry Harris-Foulkes estimate = -615.07081288 Ry estimated scf accuracy < 4.60200451 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 4.2 total cpu time spent up to now is 55.2 secs total energy = -613.48420265 Ry Harris-Foulkes estimate = -613.57582991 Ry estimated scf accuracy < 0.22484957 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 5.7 total cpu time spent up to now is 75.4 secs total energy = -613.90729577 Ry Harris-Foulkes estimate = -613.97187834 Ry estimated scf accuracy < 0.26350682 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.2 secs total energy = -613.87963623 Ry Harris-Foulkes estimate = -613.91282547 Ry estimated scf accuracy < 0.12773948 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -613.89845048 Ry Harris-Foulkes estimate = -613.90121650 Ry estimated scf accuracy < 0.01098552 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 7.1 total cpu time spent up to now is 109.9 secs total energy = -613.89903603 Ry Harris-Foulkes estimate = -613.89994028 Ry estimated scf accuracy < 0.00287549 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 123.0 secs total energy = -613.89924531 Ry Harris-Foulkes estimate = -613.89943627 Ry estimated scf accuracy < 0.00037396 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 4.7 total cpu time spent up to now is 137.3 secs total energy = -613.89943832 Ry Harris-Foulkes estimate = -613.89945945 Ry estimated scf accuracy < 0.00006076 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-08, avg # of iterations = 3.5 total cpu time spent up to now is 148.4 secs total energy = -613.89943860 Ry Harris-Foulkes estimate = -613.89944731 Ry estimated scf accuracy < 0.00002379 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 160.3 secs total energy = -613.89944566 Ry Harris-Foulkes estimate = -613.89944646 Ry estimated scf accuracy < 0.00000205 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 173.7 secs total energy = -613.89944628 Ry Harris-Foulkes estimate = -613.89944637 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.9 total cpu time spent up to now is 188.5 secs total energy = -613.89944634 Ry Harris-Foulkes estimate = -613.89944635 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 2.7 total cpu time spent up to now is 198.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9465 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7724 -24.7724 -24.7394 -24.7394 -17.3688 -17.3688 -10.8179 -10.8179 -10.7028 -10.7028 -9.1704 -9.1704 -9.1192 -9.1192 -9.1068 -9.1068 -9.0551 -9.0551 -9.0378 -9.0378 -8.8989 -8.8989 -7.5569 -7.5569 -7.4904 -7.4904 -6.5875 -6.5875 -6.5005 -6.5005 -6.3815 -6.3815 -6.2570 -6.2570 -4.0089 -4.0089 -2.0960 -2.0960 -2.0209 -2.0209 1.0947 1.0947 2.0725 2.0725 3.6485 3.6485 3.6728 3.6728 3.8103 3.8103 3.8874 3.8874 3.9628 3.9628 3.9846 3.9846 5.0726 5.0726 5.1055 5.1055 5.5428 5.5428 5.7148 5.7148 5.7717 5.7717 5.9965 5.9965 6.0218 6.0218 6.5260 6.5260 6.8476 6.8476 6.8935 6.8935 7.2239 7.2239 7.3422 7.3422 7.3581 7.3581 7.4329 7.4329 7.4618 7.4618 7.5571 7.5571 12.7062 12.7062 13.2893 13.2893 13.3017 13.3017 14.1775 14.1776 14.1817 14.1817 14.4263 14.4263 15.1786 15.1786 15.2090 15.2090 15.2435 15.2435 15.8484 15.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1959 ( 9464 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7722 -24.7722 -24.7395 -24.7395 -17.3688 -17.3688 -10.8506 -10.8506 -10.7333 -10.7333 -9.1125 -9.1125 -9.1007 -9.1007 -9.0734 -9.0734 -9.0428 -9.0428 -9.0395 -9.0395 -8.8363 -8.8363 -7.5876 -7.5876 -7.5133 -7.5133 -6.5900 -6.5900 -6.5020 -6.5020 -6.4555 -6.4555 -6.2923 -6.2923 -4.0035 -4.0035 -2.0855 -2.0855 -2.0150 -2.0150 1.1166 1.1166 1.9688 1.9688 3.5437 3.5437 3.5708 3.5708 4.0344 4.0344 4.1053 4.1053 4.1317 4.1317 4.1331 4.1331 5.1749 5.1749 5.2119 5.2119 5.4922 5.4922 5.6339 5.6339 5.6793 5.6793 5.9706 5.9706 5.9934 5.9934 6.1333 6.1333 6.8273 6.8273 6.8774 6.8774 7.1636 7.1636 7.1909 7.1909 7.2269 7.2269 7.5136 7.5136 7.5364 7.5364 7.5548 7.5548 13.0451 13.0451 13.4544 13.4544 13.4713 13.4713 14.4115 14.4115 14.4230 14.4230 14.4306 14.4306 14.8979 14.8979 15.0281 15.0281 15.0337 15.0337 15.1859 15.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3918 ( 9428 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7719 -24.7719 -24.7397 -24.7397 -17.3688 -17.3688 -10.8824 -10.8824 -10.7604 -10.7604 -9.1015 -9.1015 -9.0932 -9.0932 -9.0747 -9.0747 -9.0493 -9.0493 -8.9232 -8.9232 -8.7721 -8.7721 -7.6281 -7.6281 -7.5381 -7.5381 -6.5925 -6.5925 -6.5297 -6.5297 -6.5035 -6.5035 -6.3280 -6.3280 -3.9983 -3.9983 -2.0758 -2.0758 -2.0091 -2.0091 1.1787 1.1787 1.8119 1.8119 3.4782 3.4782 3.5070 3.5070 4.2249 4.2249 4.2452 4.2452 4.3929 4.3929 4.4607 4.4607 5.2893 5.2893 5.3860 5.3860 5.4533 5.4533 5.4649 5.4649 5.4660 5.4660 5.6708 5.6708 5.9269 5.9269 5.9457 5.9457 6.8029 6.8029 6.8548 6.8548 7.0749 7.0749 7.1054 7.1054 7.2293 7.2293 7.5143 7.5143 7.5378 7.5378 7.5522 7.5522 13.5300 13.5300 13.9771 13.9771 14.0148 14.0148 14.1977 14.1977 14.2119 14.2119 14.2125 14.2125 14.6576 14.6576 14.6908 14.6908 14.7226 14.7226 15.0101 15.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 9478 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7700 -24.7700 -24.7409 -24.7409 -17.3672 -17.3672 -10.8179 -10.8179 -10.7096 -10.7096 -9.2497 -9.2497 -9.1915 -9.1915 -9.1275 -9.1275 -9.0576 -9.0576 -9.0223 -9.0223 -8.9112 -8.9112 -7.5062 -7.5062 -7.4442 -7.4442 -6.5271 -6.5271 -6.4502 -6.4502 -6.3535 -6.3535 -6.2433 -6.2433 -3.9982 -3.9982 -2.0725 -2.0725 -2.0184 -2.0184 1.2611 1.2611 2.1463 2.1463 3.4334 3.4334 3.6572 3.6572 3.8300 3.8300 3.8718 3.8718 3.9885 3.9885 4.0581 4.0581 5.1061 5.1061 5.1374 5.1374 5.3338 5.3338 5.7267 5.7267 5.8595 5.8595 5.9497 5.9497 6.0077 6.0077 6.4849 6.4849 6.5485 6.5485 6.7800 6.7800 7.0041 7.0041 7.2270 7.2270 7.2820 7.2820 7.3794 7.3794 7.3867 7.3867 7.5542 7.5542 13.1295 13.1295 13.4293 13.4293 13.4679 13.4679 14.3770 14.3770 14.4523 14.4523 14.7234 14.7234 15.1570 15.1570 15.4730 15.4730 15.4894 15.4895 15.6272 15.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1959 ( 9469 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7698 -24.7698 -24.7411 -24.7411 -17.3672 -17.3672 -10.8446 -10.8446 -10.7480 -10.7480 -9.2242 -9.2242 -9.1778 -9.1778 -9.0674 -9.0674 -9.0358 -9.0358 -9.0320 -9.0320 -8.8394 -8.8394 -7.5354 -7.5354 -7.4677 -7.4677 -6.5285 -6.5285 -6.4532 -6.4532 -6.4207 -6.4207 -6.2821 -6.2821 -3.9948 -3.9948 -2.0663 -2.0663 -2.0129 -2.0129 1.2725 1.2725 2.0633 2.0633 3.4620 3.4620 3.5497 3.5497 3.9463 3.9463 4.0406 4.0406 4.1415 4.1415 4.2271 4.2271 5.1477 5.1477 5.1816 5.1816 5.3796 5.3796 5.6419 5.6419 5.7482 5.7482 5.9383 5.9383 6.0030 6.0030 6.1023 6.1023 6.5768 6.5768 6.7425 6.7425 7.0684 7.0684 7.1256 7.1256 7.1744 7.1744 7.3468 7.3468 7.3695 7.3695 7.5900 7.5900 13.4054 13.4054 13.4713 13.4713 13.8482 13.8482 14.4574 14.4574 14.5066 14.5066 14.6941 14.6941 14.9785 14.9785 15.0564 15.0565 15.2951 15.2954 15.4555 15.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3918 ( 9460 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7696 -24.7696 -24.7412 -24.7412 -17.3671 -17.3671 -10.8746 -10.8746 -10.7772 -10.7772 -9.2327 -9.2327 -9.1734 -9.1734 -9.0562 -9.0562 -9.0346 -9.0346 -8.9176 -8.9176 -8.7708 -8.7708 -7.5749 -7.5749 -7.4935 -7.4935 -6.5302 -6.5302 -6.4985 -6.4985 -6.4458 -6.4458 -6.3215 -6.3215 -3.9913 -3.9913 -2.0587 -2.0587 -2.0092 -2.0092 1.3175 1.3175 1.9345 1.9345 3.4025 3.4025 3.5538 3.5538 4.0716 4.0716 4.2274 4.2274 4.3759 4.3759 4.4671 4.4671 5.1700 5.1700 5.2655 5.2655 5.3275 5.3275 5.5302 5.5302 5.5710 5.5710 5.6588 5.6588 6.0058 6.0058 6.0405 6.0405 6.5629 6.5629 6.7256 6.7256 6.9882 6.9882 7.0138 7.0138 7.1593 7.1593 7.3630 7.3630 7.4234 7.4234 7.5099 7.5099 13.8537 13.8537 13.9329 13.9329 13.9642 13.9642 14.2852 14.2852 14.6277 14.6277 14.6537 14.6537 14.7683 14.7683 14.8415 14.8415 14.9914 14.9914 15.2630 15.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9450 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7641 -24.7641 -24.7452 -24.7452 -17.3640 -17.3640 -10.8105 -10.8105 -10.7313 -10.7313 -9.3795 -9.3795 -9.2846 -9.2846 -9.1500 -9.1500 -9.0977 -9.0977 -9.0235 -9.0235 -8.9470 -8.9470 -7.4062 -7.4062 -7.3669 -7.3669 -6.4121 -6.4121 -6.3711 -6.3711 -6.2787 -6.2787 -6.2065 -6.2065 -3.9767 -3.9767 -2.0411 -2.0411 -1.9937 -1.9937 1.6714 1.6714 2.2609 2.2609 3.1015 3.1015 3.6716 3.6716 3.7513 3.7513 3.9229 3.9229 3.9811 3.9811 4.2175 4.2175 4.9258 4.9258 5.1757 5.1757 5.2284 5.2284 5.6742 5.6742 5.6915 5.6915 5.9623 5.9623 6.0039 6.0039 6.0913 6.0913 6.4249 6.4249 6.4643 6.4643 6.8226 6.8226 6.9018 6.9018 7.0264 7.0264 7.2525 7.2525 7.4115 7.4115 7.5976 7.5976 13.7054 13.7054 13.8292 13.8292 14.0920 14.0920 14.6946 14.6946 14.7928 14.7928 14.9740 14.9740 15.2656 15.2656 15.4108 15.4108 15.4708 15.4708 15.8462 15.8462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1959 ( 9471 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7640 -24.7640 -24.7453 -24.7453 -17.3639 -17.3639 -10.8207 -10.8207 -10.7878 -10.7878 -9.3853 -9.3853 -9.2708 -9.2708 -9.1353 -9.1353 -9.0342 -9.0342 -9.0040 -9.0040 -8.8676 -8.8676 -7.4347 -7.4347 -7.3928 -7.3928 -6.4226 -6.4226 -6.3706 -6.3706 -6.3346 -6.3346 -6.2457 -6.2457 -3.9770 -3.9770 -2.0416 -2.0416 -1.9922 -1.9922 1.6621 1.6621 2.2294 2.2294 3.1781 3.1781 3.6316 3.6316 3.7979 3.7979 4.0592 4.0592 4.1527 4.1527 4.2882 4.2882 4.8710 4.8710 5.1831 5.1831 5.2241 5.2241 5.6577 5.6577 5.7940 5.7940 5.8404 5.8404 5.9699 5.9699 5.9829 5.9829 6.2965 6.2965 6.4352 6.4352 6.8622 6.8622 7.0228 7.0228 7.0377 7.0377 7.0950 7.0950 7.2705 7.2705 7.5892 7.5892 13.7411 13.7411 14.1103 14.1103 14.1758 14.1758 14.4706 14.4706 14.6946 14.6946 15.1379 15.1379 15.2661 15.2661 15.5351 15.5352 15.6284 15.6284 15.8323 15.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3918 ( 9476 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7639 -24.7639 -24.7454 -24.7454 -17.3638 -17.3638 -10.8583 -10.8583 -10.8079 -10.8079 -9.4299 -9.4299 -9.2627 -9.2627 -9.0894 -9.0894 -9.0395 -9.0395 -8.8914 -8.8914 -8.7932 -8.7932 -7.4733 -7.4733 -7.4219 -7.4219 -6.4464 -6.4464 -6.3873 -6.3873 -6.3632 -6.3632 -6.2841 -6.2841 -3.9766 -3.9766 -2.0372 -2.0372 -1.9952 -1.9952 1.6829 1.6829 2.1597 2.1597 3.2170 3.2170 3.7029 3.7029 3.7871 3.7871 4.1821 4.1821 4.3464 4.3464 4.4571 4.4571 4.8801 4.8801 5.0655 5.0655 5.2322 5.2322 5.5068 5.5068 5.6928 5.6928 5.7234 5.7234 6.0234 6.0234 6.1204 6.1204 6.1922 6.1922 6.4846 6.4846 6.7062 6.7062 6.9428 6.9428 7.0243 7.0243 7.1965 7.1965 7.2423 7.2423 7.4538 7.4538 13.9116 13.9116 13.9504 13.9504 14.4560 14.4560 14.5948 14.5948 14.9002 14.9002 15.2258 15.2258 15.3040 15.3040 15.3539 15.3539 15.6761 15.6762 15.7152 15.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9462 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7597 -24.7597 -24.7489 -24.7489 -17.3624 -17.3624 -10.7974 -10.7974 -10.7522 -10.7522 -9.4254 -9.4254 -9.3236 -9.3236 -9.2057 -9.2057 -9.0698 -9.0698 -9.0340 -9.0340 -8.9760 -8.9760 -7.3466 -7.3466 -7.3454 -7.3454 -6.3549 -6.3549 -6.3470 -6.3470 -6.2336 -6.2336 -6.1789 -6.1789 -3.9659 -3.9659 -2.0346 -2.0346 -1.9701 -1.9701 2.0853 2.0853 2.1085 2.1085 2.9861 2.9861 3.6876 3.6876 3.7382 3.7382 3.8769 3.8769 4.0711 4.0711 4.2989 4.2989 4.7752 4.7752 5.0904 5.0904 5.2728 5.2728 5.2966 5.2966 5.6503 5.6503 5.9685 5.9685 6.0287 6.0287 6.2235 6.2235 6.2666 6.2666 6.3460 6.3460 6.7133 6.7133 6.7626 6.7626 6.9208 6.9208 7.1841 7.1841 7.4570 7.4570 7.6146 7.6146 13.8681 13.8681 13.9473 13.9473 14.6638 14.6638 14.7765 14.7765 14.8387 14.8387 15.2395 15.2395 15.2453 15.2453 15.3970 15.3970 15.4483 15.4483 15.9121 15.9121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1959 ( 9470 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7596 -24.7596 -24.7489 -24.7489 -17.3623 -17.3623 -10.8280 -10.8280 -10.7841 -10.7841 -9.4826 -9.4826 -9.3101 -9.3101 -9.1441 -9.1441 -9.0386 -9.0386 -8.9702 -8.9702 -8.9046 -8.9046 -7.3769 -7.3769 -7.3722 -7.3722 -6.3677 -6.3677 -6.3598 -6.3598 -6.2765 -6.2765 -6.2151 -6.2151 -3.9674 -3.9674 -2.0342 -2.0342 -1.9752 -1.9752 2.0735 2.0735 2.1010 2.1010 3.0736 3.0736 3.7214 3.7214 3.7392 3.7392 4.0076 4.0076 4.2205 4.2205 4.2594 4.2594 4.7904 4.7904 5.0195 5.0195 5.2466 5.2466 5.3290 5.3290 5.7409 5.7409 5.8820 5.8820 6.0495 6.0495 6.0786 6.0786 6.2544 6.2544 6.2823 6.2823 6.6888 6.6888 6.8356 6.8356 6.9160 6.9160 7.1596 7.1596 7.3415 7.3415 7.5395 7.5395 13.8758 13.8758 13.9269 13.9269 14.5837 14.5837 14.9778 14.9778 15.0139 15.0139 15.2274 15.2274 15.3072 15.3072 15.4310 15.4310 15.6229 15.6229 15.9606 15.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3918 ( 9512 PWs) bands (ev): -65.2137 -65.2137 -32.1622 -32.1622 -31.8758 -31.8758 -31.8730 -31.8730 -24.7595 -24.7595 -24.7489 -24.7489 -17.3621 -17.3621 -10.8569 -10.8569 -10.8140 -10.8140 -9.5204 -9.5204 -9.2992 -9.2992 -9.1046 -9.1046 -9.0480 -9.0480 -8.8607 -8.8607 -8.8253 -8.8253 -7.4117 -7.4117 -7.4061 -7.4061 -6.3913 -6.3913 -6.3805 -6.3805 -6.3067 -6.3067 -6.2449 -6.2449 -3.9689 -3.9689 -2.0339 -2.0339 -1.9798 -1.9798 2.0532 2.0532 2.1074 2.1074 3.1586 3.1586 3.6427 3.6427 3.8113 3.8113 4.1245 4.1245 4.3494 4.3494 4.4467 4.4467 4.7840 4.7840 4.8524 4.8524 5.2100 5.2100 5.3823 5.3823 5.7910 5.7910 5.8079 5.8079 5.8541 5.8541 6.1347 6.1347 6.1902 6.1902 6.3277 6.3277 6.5620 6.5620 6.8864 6.8864 7.0500 7.0500 7.1152 7.1152 7.2213 7.2213 7.4129 7.4129 13.8307 13.8307 13.9241 13.9241 14.6130 14.6130 15.0708 15.0708 15.1772 15.1773 15.4204 15.4205 15.4288 15.4288 15.6576 15.6576 15.7629 15.7629 15.8064 15.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9471 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7658 -24.7658 -24.7439 -24.7439 -17.3648 -17.3648 -10.8132 -10.8132 -10.7232 -10.7232 -9.4033 -9.4033 -9.2106 -9.2106 -9.1245 -9.1245 -9.0975 -9.0975 -9.0287 -9.0287 -8.9392 -8.9392 -7.4336 -7.4336 -7.3823 -7.3823 -6.4423 -6.4423 -6.3832 -6.3832 -6.3020 -6.3020 -6.2196 -6.2196 -3.9818 -3.9818 -2.0421 -2.0421 -2.0070 -2.0070 1.5521 1.5521 2.2574 2.2574 3.1428 3.1428 3.6579 3.6579 3.8081 3.8081 3.9136 3.9136 3.9921 3.9921 4.1432 4.1432 5.0445 5.0445 5.1030 5.1030 5.2450 5.2450 5.7422 5.7422 5.8212 5.8212 5.8965 5.8965 6.0242 6.0242 6.1026 6.1026 6.4524 6.4524 6.6829 6.6829 6.7469 6.7469 7.0211 7.0211 7.0452 7.0452 7.2548 7.2548 7.4372 7.4372 7.5657 7.5657 13.6401 13.6401 13.7463 13.7463 13.7963 13.7963 14.7179 14.7179 14.7262 14.7262 15.0509 15.0509 15.1408 15.1408 15.3368 15.3368 15.5110 15.5110 15.7870 15.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1959 ( 9461 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7657 -24.7657 -24.7440 -24.7440 -17.3647 -17.3647 -10.8370 -10.8370 -10.7644 -10.7644 -9.4128 -9.4128 -9.1964 -9.1964 -9.1050 -9.1050 -9.0413 -9.0413 -9.0018 -9.0018 -8.8619 -8.8619 -7.4630 -7.4630 -7.4074 -7.4074 -6.4470 -6.4470 -6.3931 -6.3931 -6.3530 -6.3530 -6.2618 -6.2618 -3.9810 -3.9810 -2.0401 -2.0401 -2.0049 -2.0049 1.5538 1.5538 2.2032 2.2032 3.1815 3.1815 3.6990 3.6990 3.8763 3.8763 3.9772 3.9772 4.1467 4.1467 4.2322 4.2322 5.0332 5.0332 5.1430 5.1430 5.2944 5.2944 5.6454 5.6454 5.7272 5.7272 5.8353 5.8353 6.0403 6.0403 6.0983 6.0983 6.3010 6.3010 6.6156 6.6156 6.7937 6.7937 6.9621 6.9621 7.0827 7.0827 7.2204 7.2204 7.3489 7.3489 7.5186 7.5186 13.6248 13.6248 13.9560 13.9560 14.1853 14.1853 14.5244 14.5244 14.6978 14.6978 15.0591 15.0591 15.2232 15.2232 15.2776 15.2776 15.4972 15.4973 15.8022 15.8022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3918 ( 9450 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7655 -24.7655 -24.7441 -24.7441 -17.3646 -17.3646 -10.8594 -10.8594 -10.8024 -10.8024 -9.4246 -9.4246 -9.1845 -9.1845 -9.0850 -9.0850 -9.0540 -9.0540 -8.8952 -8.8952 -8.7839 -8.7839 -7.5004 -7.5004 -7.4361 -7.4361 -6.4646 -6.4646 -6.4188 -6.4188 -6.3757 -6.3757 -6.3033 -6.3033 -3.9800 -3.9800 -2.0371 -2.0371 -2.0039 -2.0039 1.5738 1.5738 2.1235 2.1235 3.2206 3.2206 3.6891 3.6891 3.8495 3.8495 4.1945 4.1945 4.3822 4.3822 4.4324 4.4324 5.0081 5.0081 5.0724 5.0724 5.2715 5.2715 5.5335 5.5335 5.6498 5.6498 5.6986 5.6986 6.0267 6.0267 6.1285 6.1285 6.2581 6.2581 6.5638 6.5638 6.7499 6.7499 7.0179 7.0179 7.1022 7.1022 7.1185 7.1185 7.3129 7.3129 7.4312 7.4312 13.9015 13.9015 14.0081 14.0081 14.3843 14.3843 14.4550 14.4550 14.7894 14.7894 15.0423 15.0423 15.1415 15.1415 15.2907 15.2907 15.3960 15.3960 15.7672 15.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 9456 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7597 -24.7597 -24.7488 -24.7488 -17.3624 -17.3624 -10.7961 -10.7961 -10.7469 -10.7469 -9.5374 -9.5374 -9.2304 -9.2304 -9.1721 -9.1721 -9.0848 -9.0848 -9.0230 -9.0230 -8.9866 -8.9866 -7.3665 -7.3665 -7.3266 -7.3266 -6.3691 -6.3691 -6.3193 -6.3193 -6.2434 -6.2434 -6.1909 -6.1909 -3.9650 -3.9650 -2.0226 -2.0226 -1.9811 -1.9811 1.9845 1.9845 2.2942 2.2942 2.8568 2.8568 3.6524 3.6524 3.8373 3.8373 3.9636 3.9636 3.9727 3.9727 4.2448 4.2448 4.8316 4.8316 5.0014 5.0014 5.1588 5.1588 5.4319 5.4319 5.7621 5.7621 6.0070 6.0070 6.0737 6.0737 6.1218 6.1218 6.3043 6.3043 6.4407 6.4407 6.6707 6.6707 6.7298 6.7298 6.8248 6.8248 7.2171 7.2171 7.4136 7.4136 7.6186 7.6186 13.9050 13.9050 13.9760 13.9760 14.4907 14.4907 14.6337 14.6337 14.9520 14.9520 15.2123 15.2123 15.3774 15.3774 15.4379 15.4379 15.7035 15.7035 15.8238 15.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1959 ( 9459 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7596 -24.7596 -24.7489 -24.7489 -17.3623 -17.3623 -10.8121 -10.8121 -10.7946 -10.7946 -9.5668 -9.5668 -9.1910 -9.1910 -9.1802 -9.1802 -9.0402 -9.0402 -8.9730 -8.9730 -8.8974 -8.8974 -7.3935 -7.3935 -7.3565 -7.3565 -6.3764 -6.3764 -6.3332 -6.3332 -6.2884 -6.2884 -6.2300 -6.2300 -3.9665 -3.9665 -2.0239 -2.0239 -1.9841 -1.9841 1.9735 1.9735 2.2851 2.2851 2.9214 2.9214 3.7026 3.7026 3.8262 3.8262 4.0550 4.0550 4.1362 4.1362 4.2700 4.2700 4.8171 4.8171 5.0173 5.0173 5.1493 5.1493 5.3951 5.3951 5.8394 5.8394 5.9066 5.9066 5.9956 5.9956 6.0918 6.0918 6.2079 6.2079 6.3780 6.3780 6.6764 6.6764 6.8095 6.8095 6.9336 6.9336 7.1063 7.1063 7.3194 7.3194 7.5262 7.5262 13.8522 13.8522 14.0670 14.0670 14.4542 14.4542 14.8342 14.8342 14.9370 14.9370 15.2152 15.2152 15.4057 15.4057 15.5531 15.5531 15.6624 15.6624 16.0194 16.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3918 ( 9476 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7596 -24.7596 -24.7489 -24.7489 -17.3621 -17.3621 -10.8451 -10.8451 -10.8198 -10.8198 -9.5986 -9.5986 -9.1939 -9.1939 -9.1399 -9.1399 -9.0453 -9.0453 -8.8628 -8.8628 -8.8156 -8.8156 -7.4278 -7.4278 -7.3910 -7.3910 -6.3956 -6.3956 -6.3589 -6.3589 -6.3166 -6.3166 -6.2626 -6.2626 -3.9678 -3.9678 -2.0233 -2.0233 -1.9888 -1.9888 1.9812 1.9812 2.2571 2.2571 2.9965 2.9965 3.6225 3.6225 3.8901 3.8901 4.1391 4.1391 4.3638 4.3638 4.4260 4.4260 4.7996 4.7996 4.8938 4.8938 5.2078 5.2078 5.3336 5.3336 5.7447 5.7447 5.8447 5.8447 5.8744 5.8744 6.1483 6.1483 6.2063 6.2063 6.3690 6.3690 6.6148 6.6148 6.8223 6.8223 7.0368 7.0368 7.1418 7.1418 7.2193 7.2193 7.3287 7.3287 13.8690 13.8690 13.9814 13.9814 14.6308 14.6308 14.8963 14.8963 15.0347 15.0347 15.3970 15.3970 15.4513 15.4514 15.6508 15.6508 15.7875 15.7875 15.8482 15.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9459 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7541 -24.7541 -24.7541 -24.7541 -17.3616 -17.3616 -10.7771 -10.7771 -10.7614 -10.7614 -9.6246 -9.6246 -9.2653 -9.2653 -9.0728 -9.0728 -9.0643 -9.0643 -9.0448 -9.0448 -9.0374 -9.0374 -7.3532 -7.3532 -7.3020 -7.3020 -6.3510 -6.3510 -6.2699 -6.2699 -6.2433 -6.2433 -6.1915 -6.1915 -3.9585 -3.9585 -2.0008 -2.0008 -1.9861 -1.9861 2.2996 2.2996 2.3010 2.3010 2.5870 2.5870 3.7983 3.7983 3.7998 3.7998 3.8048 3.8048 4.1560 4.1560 4.1734 4.1734 4.8185 4.8185 4.9284 4.9284 4.9326 4.9326 5.4046 5.4046 5.8654 5.8654 6.1282 6.1282 6.1550 6.1550 6.1833 6.1833 6.2008 6.2008 6.4820 6.4820 6.5456 6.5456 6.5531 6.5531 6.6396 6.6396 7.3012 7.3012 7.3110 7.3110 7.6500 7.6500 13.9968 13.9968 14.0538 14.0538 14.5685 14.5685 14.5703 14.5703 14.9863 14.9863 15.1406 15.1406 15.5720 15.5720 15.7833 15.7833 16.0230 16.0230 16.0241 16.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1959 ( 9453 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7541 -24.7541 -24.7541 -24.7541 -17.3614 -17.3614 -10.8076 -10.8076 -10.7927 -10.7927 -9.6639 -9.6639 -9.2179 -9.2179 -9.0940 -9.0940 -9.0839 -9.0839 -8.9348 -8.9348 -8.9288 -8.9288 -7.3793 -7.3793 -7.3341 -7.3341 -6.3525 -6.3525 -6.2963 -6.2963 -6.2757 -6.2757 -6.2373 -6.2373 -3.9605 -3.9605 -2.0016 -2.0016 -1.9921 -1.9921 2.2916 2.2916 2.2920 2.2920 2.6543 2.6543 3.6692 3.6692 3.9709 3.9709 3.9754 3.9754 4.1965 4.1965 4.2098 4.2098 4.8898 4.8898 4.8953 4.8953 4.9390 4.9390 5.3572 5.3572 5.8891 5.8891 5.9710 5.9710 5.9837 5.9837 6.1884 6.1884 6.2231 6.2231 6.3723 6.3723 6.5919 6.5919 6.5963 6.5963 6.8409 6.8409 7.2144 7.2144 7.2238 7.2238 7.5202 7.5202 13.9451 13.9451 14.0066 14.0066 14.7317 14.7317 14.7525 14.7525 14.7583 14.7583 15.4278 15.4278 15.5953 15.5953 15.8779 15.8779 15.9190 15.9191 15.9230 15.9231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3918 ( 9438 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7540 -24.7540 -24.7540 -24.7540 -17.3612 -17.3612 -10.8363 -10.8363 -10.8221 -10.8221 -9.6965 -9.6965 -9.1776 -9.1776 -9.0976 -9.0976 -9.0871 -9.0871 -8.8387 -8.8387 -8.8325 -8.8325 -7.4106 -7.4106 -7.3722 -7.3722 -6.3523 -6.3523 -6.3492 -6.3492 -6.3000 -6.3000 -6.2659 -6.2659 -3.9624 -3.9624 -2.0024 -2.0024 -1.9980 -1.9980 2.2858 2.2858 2.2867 2.2867 2.7397 2.7397 3.5224 3.5224 4.0713 4.0713 4.0828 4.0828 4.3840 4.3840 4.3919 4.3919 4.7901 4.7901 4.7994 4.7994 5.1781 5.1781 5.1907 5.1907 5.7880 5.7880 5.8038 5.8038 5.9282 5.9282 6.1983 6.1983 6.2491 6.2491 6.2939 6.2939 6.6408 6.6408 6.6433 6.6433 7.1100 7.1100 7.1126 7.1126 7.1193 7.1193 7.2826 7.2826 13.9064 13.9064 13.9708 13.9708 14.6196 14.6196 14.9789 14.9789 14.9951 14.9951 15.5320 15.5320 15.6260 15.6260 15.6984 15.6984 15.7048 15.7048 16.0382 16.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1959 ( 9469 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8757 -31.8757 -31.8730 -31.8730 -24.7698 -24.7698 -24.7411 -24.7411 -17.3672 -17.3672 -10.8483 -10.8483 -10.7429 -10.7429 -9.2442 -9.2442 -9.1861 -9.1861 -9.0580 -9.0580 -9.0243 -9.0243 -9.0190 -9.0190 -8.8447 -8.8447 -7.5366 -7.5366 -7.4674 -7.4674 -6.5287 -6.5287 -6.4570 -6.4570 -6.4176 -6.4176 -6.2821 -6.2821 -3.9946 -3.9946 -2.0651 -2.0651 -2.0141 -2.0141 1.2756 1.2756 2.0595 2.0595 3.3881 3.3881 3.6619 3.6619 3.9822 3.9822 4.0561 4.0561 4.0665 4.0665 4.1896 4.1896 5.1530 5.1530 5.2607 5.2607 5.3530 5.3530 5.5738 5.5738 5.7406 5.7406 5.9073 5.9073 6.0649 6.0649 6.1366 6.1366 6.5861 6.5861 6.7690 6.7690 6.9729 6.9729 7.0246 7.0246 7.2734 7.2734 7.4076 7.4076 7.4582 7.4582 7.4753 7.4753 13.4103 13.4103 13.4431 13.4431 13.8858 13.8858 14.4646 14.4646 14.6455 14.6455 14.6989 14.6989 14.7968 14.7968 15.0433 15.0433 15.4012 15.4012 15.4411 15.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1959 ( 9471 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7640 -24.7640 -24.7453 -24.7453 -17.3639 -17.3639 -10.8442 -10.8442 -10.7595 -10.7595 -9.4264 -9.4264 -9.2751 -9.2751 -9.0991 -9.0991 -9.0280 -9.0280 -8.9914 -8.9914 -8.8787 -8.8787 -7.4373 -7.4373 -7.3918 -7.3918 -6.4203 -6.4203 -6.3850 -6.3850 -6.3226 -6.3226 -6.2484 -6.2484 -3.9763 -3.9763 -2.0371 -2.0371 -1.9964 -1.9964 1.6783 1.6783 2.2087 2.2087 3.1484 3.1484 3.7667 3.7667 3.8222 3.8222 3.9799 3.9799 4.0896 4.0896 4.2317 4.2317 5.0292 5.0292 5.1107 5.1107 5.2943 5.2943 5.5600 5.5600 5.6090 5.6090 5.8389 5.8389 6.1079 6.1079 6.1894 6.1894 6.2404 6.2404 6.5073 6.5073 6.6983 6.6983 6.8254 6.8254 7.0442 7.0442 7.3085 7.3085 7.3732 7.3732 7.4602 7.4602 13.6507 13.6507 14.0645 14.0645 14.2927 14.2927 14.7590 14.7590 14.9045 14.9045 14.9943 14.9943 15.1559 15.1559 15.3309 15.3309 15.8260 15.8260 15.8424 15.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1959 ( 9459 PWs) bands (ev): -65.2137 -65.2137 -32.1621 -32.1621 -31.8758 -31.8758 -31.8730 -31.8730 -24.7596 -24.7596 -24.7489 -24.7489 -17.3623 -17.3623 -10.8276 -10.8276 -10.7773 -10.7773 -9.5745 -9.5745 -9.2105 -9.2105 -9.1582 -9.1582 -9.0383 -9.0383 -8.9639 -8.9639 -8.9040 -8.9040 -7.3944 -7.3944 -7.3561 -7.3561 -6.3756 -6.3756 -6.3383 -6.3383 -6.2829 -6.2829 -6.2321 -6.2321 -3.9663 -3.9663 -2.0221 -2.0221 -1.9858 -1.9858 1.9863 1.9863 2.2688 2.2688 2.9219 2.9219 3.7314 3.7314 3.8186 3.8186 4.0311 4.0311 4.1410 4.1410 4.2463 4.2463 4.8950 4.8950 4.9703 4.9703 5.1471 5.1471 5.4025 5.4025 5.7690 5.7690 5.8737 5.8737 6.0463 6.0463 6.1524 6.1524 6.2260 6.2260 6.4253 6.4253 6.6008 6.6008 6.7698 6.7698 6.9053 6.9053 7.1676 7.1676 7.3495 7.3495 7.4905 7.4905 13.8426 13.8426 14.0159 14.0159 14.5627 14.5627 14.8533 14.8533 15.0601 15.0601 15.1800 15.1800 15.3600 15.3600 15.5163 15.5163 15.6217 15.6217 16.1179 16.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0585 ev ! total energy = -613.89944634 Ry Harris-Foulkes estimate = -613.89944634 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.73755149 Ry hartree contribution = 157.45192824 Ry xc contribution = -148.75744385 Ry ewald contribution = -415.85637923 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaSr2MgxSiO4x2.save init_run : 4.18s CPU 4.37s WALL ( 1 calls) electrons : 185.40s CPU 190.25s WALL ( 1 calls) Called by init_run: wfcinit : 3.38s CPU 3.42s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 160.36s CPU 161.94s WALL ( 14 calls) sum_band : 22.02s CPU 23.62s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.14s WALL ( 15 calls) newd : 2.86s CPU 4.59s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.54s WALL ( 696 calls) cegterg : 153.97s CPU 155.44s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.46s WALL ( 336 calls) addusdens : 2.01s CPU 3.42s WALL ( 14 calls) Called by *egterg: h_psi : 85.54s CPU 86.39s WALL ( 1780 calls) s_psi : 8.69s CPU 8.76s WALL ( 1780 calls) g_psi : 0.20s CPU 0.23s WALL ( 1420 calls) cdiaghg : 40.80s CPU 41.25s WALL ( 1756 calls) cegterg:over : 7.23s CPU 7.19s WALL ( 1420 calls) cegterg:upda : 6.81s CPU 6.88s WALL ( 1420 calls) cegterg:last : 2.10s CPU 2.11s WALL ( 336 calls) cdiaghg:chol : 2.58s CPU 2.53s WALL ( 1756 calls) cdiaghg:inve : 1.78s CPU 1.91s WALL ( 1756 calls) cdiaghg:para : 3.45s CPU 3.49s WALL ( 3512 calls) Called by h_psi: h_psi:vloc : 67.46s CPU 68.21s WALL ( 1780 calls) h_psi:vnl : 17.75s CPU 17.81s WALL ( 1780 calls) add_vuspsi : 8.95s CPU 9.02s WALL ( 1780 calls) General routines calbec : 11.98s CPU 11.96s WALL ( 2116 calls) fft : 0.34s CPU 0.36s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 73.56s CPU 74.38s WALL ( 504016 calls) interpolate : 0.10s CPU 0.11s WALL ( 116 calls) Parallel routines fft_scatter : 22.74s CPU 22.97s WALL ( 504581 calls) PWSCF : 3m17.00s CPU 3m24.23s WALL This run was terminated on: 14: 7:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=