Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2: 1:50 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 25 7 1984 1656 263 Max 29 26 8 1999 1678 272 Sum 2077 1843 547 143467 119847 19207 bravais-lattice index = 14 lattice parameter (alat) = 14.7276 a.u. unit-cell volume = 2754.2408 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 14.727558 celldm(2)= 1.000000 celldm(3)= 1.521398 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.823912 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.823912 0.566718 0.000000 ) a(3) = ( 0.000000 0.000000 1.521398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.453831 -0.000000 ) b(2) = ( 0.000000 1.764547 -0.000000 ) b(3) = ( 0.000000 0.000000 0.657290 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Tl 13.00 204.38330 Tl( 1.00) Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7606991 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7606991 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2190967), wk = 0.0266667 k( 3) = ( 0.0000000 0.3529094 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3529094 0.2190967), wk = 0.0533333 k( 5) = ( 0.0000000 0.7058188 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.7058188 0.2190967), wk = 0.0533333 k( 7) = ( 0.2000000 0.2907663 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2907663 0.2190967), wk = 0.0533333 k( 9) = ( 0.2000000 0.6436757 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.6436757 0.2190967), wk = 0.0533333 k( 11) = ( 0.2000000 0.9965851 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.9965851 0.2190967), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4150525 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4150525 0.2190967), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0621431 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0621431 0.2190967), wk = 0.0533333 k( 17) = ( 0.4000000 0.5815326 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.5815326 0.2190967), wk = 0.0533333 k( 19) = ( 0.4000000 0.9344420 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.9344420 0.2190967), wk = 0.0533333 k( 21) = ( 0.4000000 1.2873514 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.2873514 0.2190967), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1242862 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1242862 0.2190967), wk = 0.0533333 k( 25) = ( 0.4000000 0.2286232 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2286232 0.2190967), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 143467 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 119847 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 428, 116) NL pseudopotentials 1.11 Mb ( 214, 340) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 1986) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 428, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.20 Mb ( 340, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 95.99350, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 70.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 45.9 secs total energy = -703.61810441 Ry Harris-Foulkes estimate = -703.83201648 Ry estimated scf accuracy < 0.29090703 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 68.6 secs total energy = -703.67048482 Ry Harris-Foulkes estimate = -703.80055212 Ry estimated scf accuracy < 0.25306574 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 4.2 total cpu time spent up to now is 92.0 secs total energy = -703.34297183 Ry Harris-Foulkes estimate = -703.93985216 Ry estimated scf accuracy < 57.99104817 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 111.9 secs total energy = -703.73242685 Ry Harris-Foulkes estimate = -703.74072355 Ry estimated scf accuracy < 0.07019566 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 129.1 secs total energy = -703.73705236 Ry Harris-Foulkes estimate = -703.73740360 Ry estimated scf accuracy < 0.00610688 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 5.5 total cpu time spent up to now is 151.6 secs total energy = -703.73564586 Ry Harris-Foulkes estimate = -703.73899359 Ry estimated scf accuracy < 0.16676734 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 169.8 secs total energy = -703.73734704 Ry Harris-Foulkes estimate = -703.73738715 Ry estimated scf accuracy < 0.00292320 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 184.9 secs total energy = -703.73736174 Ry Harris-Foulkes estimate = -703.73736587 Ry estimated scf accuracy < 0.00040912 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 2.5 total cpu time spent up to now is 202.0 secs total energy = -703.73736269 Ry Harris-Foulkes estimate = -703.73736381 Ry estimated scf accuracy < 0.00009700 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 217.8 secs total energy = -703.73736301 Ry Harris-Foulkes estimate = -703.73736317 Ry estimated scf accuracy < 0.00001775 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 233.4 secs total energy = -703.73736305 Ry Harris-Foulkes estimate = -703.73736312 Ry estimated scf accuracy < 0.00000658 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 249.3 secs total energy = -703.73736301 Ry Harris-Foulkes estimate = -703.73736307 Ry estimated scf accuracy < 0.00000238 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 266.2 secs total energy = -703.73736305 Ry Harris-Foulkes estimate = -703.73736305 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.1 total cpu time spent up to now is 282.9 secs total energy = -703.73736305 Ry Harris-Foulkes estimate = -703.73736305 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 299.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14975 PWs) bands (ev): -13.3693 -13.3693 -13.3660 -13.3660 -13.3582 -13.3582 -13.3582 -13.3582 -10.8386 -10.8386 -10.8230 -10.8230 -10.8012 -10.8012 -10.8010 -10.8010 -10.7869 -10.7869 -10.7864 -10.7864 -7.9103 -7.9103 -7.6262 -7.6262 -7.4748 -7.4748 -7.3052 -7.3052 -7.2946 -7.2946 -7.2786 -7.2786 -7.2202 -7.2202 -7.1958 -7.1958 -7.0918 -7.0918 -7.0894 -7.0894 -5.0462 -5.0462 -5.0425 -5.0425 -5.0341 -5.0341 -5.0292 -5.0292 -5.0230 -5.0230 -5.0153 -5.0153 -3.1011 -3.1011 -2.7908 -2.7908 -0.6886 -0.6886 -0.1704 -0.1704 0.8520 0.8520 1.7062 1.7062 1.9191 1.9191 2.0788 2.0788 2.1694 2.1694 2.1938 2.1938 2.4166 2.4166 2.7840 2.7840 2.8250 2.8250 3.0554 3.0554 3.1168 3.1168 3.1584 3.1584 3.2871 3.2871 3.4996 3.4996 3.6730 3.6730 3.8472 3.8472 3.8958 3.8958 4.1291 4.1291 6.0739 6.0739 6.6869 6.6869 7.2652 7.2652 7.3238 7.3238 7.6400 7.6400 7.9899 7.9899 8.1550 8.1550 8.3854 8.3854 8.6024 8.6024 9.1502 9.1508 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 0.2191 ( 14973 PWs) bands (ev): -13.3685 -13.3685 -13.3668 -13.3668 -13.3582 -13.3582 -13.3582 -13.3582 -10.8347 -10.8347 -10.8269 -10.8269 -10.8012 -10.8012 -10.8011 -10.8011 -10.7868 -10.7868 -10.7866 -10.7866 -7.8644 -7.8644 -7.7410 -7.7410 -7.3891 -7.3891 -7.3297 -7.3297 -7.2818 -7.2818 -7.2616 -7.2616 -7.2178 -7.2178 -7.1984 -7.1984 -7.1091 -7.1091 -7.0918 -7.0918 -5.0457 -5.0457 -5.0441 -5.0441 -5.0317 -5.0317 -5.0296 -5.0296 -5.0217 -5.0217 -5.0176 -5.0176 -3.0364 -3.0364 -2.8828 -2.8828 -0.5733 -0.5733 -0.3174 -0.3174 1.0603 1.0603 1.4770 1.4770 2.0268 2.0268 2.0596 2.0596 2.2010 2.2010 2.3151 2.3151 2.4296 2.4296 2.6925 2.6925 2.8519 2.8519 2.9801 2.9801 3.1043 3.1043 3.1197 3.1197 3.3445 3.3445 3.4258 3.4258 3.6738 3.6738 3.7429 3.7429 3.9797 3.9797 4.0681 4.0681 6.2917 6.2917 6.5615 6.5615 7.3097 7.3097 7.3571 7.3571 7.7122 7.7122 8.0003 8.0003 8.1503 8.1503 8.3153 8.3153 8.7043 8.7043 9.0738 9.0739 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 0.3529-0.0000 ( 14979 PWs) bands (ev): -13.3686 -13.3686 -13.3654 -13.3654 -13.3593 -13.3593 -13.3591 -13.3591 -10.8347 -10.8347 -10.8188 -10.8188 -10.8101 -10.8101 -10.8099 -10.8099 -10.7858 -10.7858 -10.7854 -10.7854 -7.7862 -7.7862 -7.5416 -7.5416 -7.4579 -7.4579 -7.3441 -7.3441 -7.2921 -7.2921 -7.2255 -7.2255 -7.2046 -7.2046 -7.1603 -7.1603 -7.1047 -7.1047 -7.0388 -7.0388 -5.0412 -5.0412 -5.0354 -5.0354 -5.0339 -5.0339 -5.0284 -5.0284 -5.0167 -5.0167 -5.0111 -5.0111 -3.1920 -3.1920 -2.8020 -2.8020 -0.6266 -0.6266 -0.3449 -0.3449 0.9652 0.9652 1.3901 1.3901 1.4503 1.4503 1.6498 1.6498 1.8433 1.8433 2.1653 2.1653 2.2777 2.2777 2.5234 2.5234 2.6018 2.6018 2.8815 2.8815 3.1495 3.1495 3.2959 3.2959 3.4795 3.4795 3.6193 3.6193 3.7014 3.7014 3.7616 3.7616 3.9120 3.9120 4.2097 4.2097 6.1109 6.1109 6.6577 6.6577 7.1161 7.1161 7.2887 7.2887 7.6340 7.6340 7.8323 7.8323 8.3780 8.3780 8.5627 8.5627 8.7969 8.7969 9.1990 9.1991 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 0.3529 0.2191 ( 14998 PWs) bands (ev): -13.3678 -13.3678 -13.3662 -13.3662 -13.3593 -13.3593 -13.3592 -13.3592 -10.8307 -10.8307 -10.8227 -10.8227 -10.8101 -10.8101 -10.8100 -10.8100 -10.7857 -10.7857 -10.7855 -10.7855 -7.7468 -7.7468 -7.6420 -7.6420 -7.3930 -7.3930 -7.3445 -7.3445 -7.2947 -7.2947 -7.2531 -7.2531 -7.1730 -7.1730 -7.1427 -7.1427 -7.1117 -7.1117 -7.0529 -7.0529 -5.0403 -5.0403 -5.0373 -5.0373 -5.0335 -5.0335 -5.0243 -5.0243 -5.0180 -5.0180 -5.0131 -5.0131 -3.1079 -3.1079 -2.9148 -2.9148 -0.5584 -0.5584 -0.4178 -0.4178 1.1665 1.1665 1.3567 1.3567 1.5332 1.5332 1.6478 1.6478 1.7406 1.7406 1.9328 1.9328 2.3342 2.3342 2.5191 2.5191 2.7667 2.7667 2.9307 2.9307 3.1147 3.1147 3.2090 3.2090 3.4498 3.4498 3.5719 3.5719 3.6967 3.6967 3.8045 3.8045 3.9254 3.9254 4.0705 4.0705 6.3399 6.3399 6.5986 6.5986 7.1420 7.1420 7.2496 7.2496 7.7606 7.7606 8.0594 8.0594 8.3132 8.3132 8.5979 8.5980 8.7619 8.7619 9.0132 9.0135 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 0.7058-0.0000 ( 14978 PWs) bands (ev): -13.3681 -13.3681 -13.3657 -13.3657 -13.3605 -13.3605 -13.3596 -13.3596 -10.8301 -10.8301 -10.8254 -10.8254 -10.8236 -10.8236 -10.8118 -10.8118 -10.7829 -10.7829 -10.7827 -10.7827 -7.5223 -7.5223 -7.4490 -7.4490 -7.4001 -7.4001 -7.3589 -7.3589 -7.2740 -7.2740 -7.2175 -7.2175 -7.1715 -7.1715 -7.1080 -7.1080 -7.0683 -7.0683 -7.0116 -7.0116 -5.0387 -5.0387 -5.0355 -5.0355 -5.0258 -5.0258 -5.0175 -5.0175 -5.0079 -5.0079 -5.0030 -5.0030 -3.4168 -3.4168 -2.9515 -2.9515 -0.5375 -0.5375 -0.4133 -0.4133 0.9526 0.9526 0.9957 0.9957 1.3307 1.3307 1.3934 1.3934 1.5376 1.5376 2.0539 2.0539 2.2768 2.2768 2.4134 2.4134 2.5826 2.5826 2.6979 2.6979 2.8763 2.8763 3.0161 3.0161 3.0581 3.0581 3.2869 3.2869 3.4183 3.4183 3.5269 3.5269 3.9523 3.9523 4.0221 4.0221 6.1397 6.1397 6.8283 6.8283 7.2932 7.2932 7.4640 7.4640 7.7462 7.7462 7.9612 7.9612 8.3017 8.3017 8.5247 8.5247 8.7698 8.7698 9.0284 9.0284 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 0.7058 0.2191 ( 14960 PWs) bands (ev): -13.3675 -13.3675 -13.3662 -13.3662 -13.3603 -13.3603 -13.3599 -13.3599 -10.8274 -10.8274 -10.8256 -10.8256 -10.8222 -10.8222 -10.8157 -10.8157 -10.7829 -10.7829 -10.7828 -10.7828 -7.5070 -7.5070 -7.4720 -7.4720 -7.3848 -7.3848 -7.3627 -7.3627 -7.2801 -7.2801 -7.2362 -7.2362 -7.1574 -7.1574 -7.0995 -7.0995 -7.0567 -7.0567 -7.0252 -7.0252 -5.0368 -5.0368 -5.0343 -5.0343 -5.0280 -5.0280 -5.0180 -5.0180 -5.0076 -5.0076 -5.0037 -5.0037 -3.3127 -3.3127 -3.0818 -3.0818 -0.5049 -0.5049 -0.4420 -0.4420 0.9897 0.9897 1.0528 1.0528 1.3649 1.3649 1.4832 1.4832 1.5677 1.5677 1.8896 1.8896 2.1900 2.1900 2.4075 2.4075 2.5531 2.5531 2.6858 2.6858 2.8517 2.8517 3.0444 3.0444 3.1252 3.1252 3.3015 3.3015 3.4413 3.4413 3.4896 3.4896 3.8983 3.8983 3.9918 3.9918 6.4253 6.4253 6.7293 6.7293 7.2164 7.2164 7.5977 7.5977 7.7971 7.7971 7.9896 7.9896 8.2185 8.2185 8.4486 8.4486 8.6893 8.6893 9.0194 9.0195 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 = 0.2000 0.2908-0.0000 ( 14979 PWs) bands (ev): -13.3686 -13.3686 -13.3654 -13.3654 -13.3593 -13.3593 -13.3591 -13.3591 -10.8347 -10.8347 -10.8188 -10.8188 -10.8101 -10.8101 -10.8099 -10.8099 -10.7858 -10.7858 -10.7854 -10.7854 -7.7862 -7.7862 -7.5416 -7.5416 -7.4579 -7.4579 -7.3441 -7.3441 -7.2921 -7.2921 -7.2255 -7.2255 -7.2046 -7.2046 -7.1603 -7.1603 -7.1047 -7.1047 -7.0388 -7.0388 -5.0412 -5.0412 -5.0354 -5.0354 -5.0339 -5.0339 -5.0284 -5.0284 -5.0167 -5.0167 -5.0111 -5.0111 -3.1920 -3.1920 -2.8020 -2.8020 -0.6266 -0.6266 -0.3449 -0.3449 0.9652 0.9652 1.3901 1.3901 1.4503 1.4503 1.6498 1.6498 1.8433 1.8433 2.1653 2.1653 2.2777 2.2777 2.5234 2.5234 2.6018 2.6018 2.8815 2.8815 3.1495 3.1495 3.2959 3.2959 3.4795 3.4795 3.6193 3.6193 3.7014 3.7014 3.7616 3.7616 3.9120 3.9120 4.2097 4.2097 6.1109 6.1109 6.6577 6.6577 7.1161 7.1161 7.2887 7.2887 7.6340 7.6340 7.8323 7.8323 8.3780 8.3780 8.5627 8.5627 8.7969 8.7969 9.1990 9.1990 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 = 0.2000 0.2908 0.2191 ( 14998 PWs) bands (ev): -13.3678 -13.3678 -13.3662 -13.3662 -13.3593 -13.3593 -13.3592 -13.3592 -10.8307 -10.8307 -10.8227 -10.8227 -10.8101 -10.8101 -10.8100 -10.8100 -10.7857 -10.7857 -10.7855 -10.7855 -7.7468 -7.7468 -7.6420 -7.6420 -7.3930 -7.3930 -7.3445 -7.3445 -7.2947 -7.2947 -7.2531 -7.2531 -7.1730 -7.1730 -7.1427 -7.1427 -7.1117 -7.1117 -7.0529 -7.0529 -5.0403 -5.0403 -5.0373 -5.0373 -5.0335 -5.0335 -5.0243 -5.0243 -5.0180 -5.0180 -5.0131 -5.0131 -3.1079 -3.1079 -2.9148 -2.9148 -0.5584 -0.5584 -0.4178 -0.4178 1.1665 1.1665 1.3567 1.3567 1.5332 1.5332 1.6478 1.6478 1.7406 1.7406 1.9328 1.9328 2.3342 2.3342 2.5191 2.5191 2.7667 2.7667 2.9307 2.9307 3.1147 3.1147 3.2090 3.2090 3.4498 3.4498 3.5719 3.5719 3.6967 3.6967 3.8045 3.8045 3.9254 3.9254 4.0705 4.0705 6.3399 6.3399 6.5986 6.5986 7.1420 7.1420 7.2496 7.2496 7.7606 7.7606 8.0594 8.0594 8.3132 8.3132 8.5979 8.5979 8.7618 8.7618 9.0127 9.0128 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 = 0.2000 0.6437-0.0000 ( 15017 PWs) bands (ev): -13.3682 -13.3682 -13.3657 -13.3657 -13.3605 -13.3605 -13.3596 -13.3596 -10.8301 -10.8301 -10.8254 -10.8254 -10.8236 -10.8236 -10.8118 -10.8118 -10.7829 -10.7829 -10.7827 -10.7827 -7.5251 -7.5251 -7.4471 -7.4471 -7.4214 -7.4214 -7.3730 -7.3730 -7.2688 -7.2688 -7.2218 -7.2218 -7.1647 -7.1647 -7.1055 -7.1055 -7.0499 -7.0499 -7.0003 -7.0003 -5.0386 -5.0386 -5.0350 -5.0350 -5.0254 -5.0254 -5.0178 -5.0178 -5.0074 -5.0074 -5.0014 -5.0014 -3.4089 -3.4089 -2.9447 -2.9447 -0.5612 -0.5612 -0.3739 -0.3739 0.9895 0.9895 1.0249 1.0249 1.0791 1.0791 1.2205 1.2205 1.4427 1.4427 2.1401 2.1401 2.4967 2.4967 2.5249 2.5249 2.5919 2.5919 2.6815 2.6815 2.8029 2.8029 3.0430 3.0430 3.1278 3.1278 3.3113 3.3113 3.5141 3.5141 3.5405 3.5405 3.9430 3.9430 3.9995 3.9995 6.2085 6.2085 6.7612 6.7612 7.1869 7.1869 7.4462 7.4462 7.6227 7.6227 7.9212 7.9212 8.2776 8.2776 8.6445 8.6445 8.9311 8.9311 9.1685 9.1687 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 = 0.2000 0.6437 0.2191 ( 14974 PWs) bands (ev): -13.3675 -13.3675 -13.3662 -13.3662 -13.3603 -13.3603 -13.3599 -13.3599 -10.8273 -10.8273 -10.8256 -10.8256 -10.8222 -10.8222 -10.8157 -10.8157 -10.7829 -10.7829 -10.7828 -10.7828 -7.5087 -7.5087 -7.4727 -7.4727 -7.4035 -7.4035 -7.3789 -7.3789 -7.2811 -7.2811 -7.2353 -7.2353 -7.1465 -7.1465 -7.0938 -7.0938 -7.0443 -7.0443 -7.0130 -7.0130 -5.0366 -5.0366 -5.0340 -5.0340 -5.0274 -5.0274 -5.0180 -5.0180 -5.0079 -5.0079 -5.0013 -5.0013 -3.3054 -3.3054 -3.0752 -3.0752 -0.5148 -0.5148 -0.4208 -0.4208 0.9941 0.9941 1.0743 1.0743 1.1631 1.1631 1.2629 1.2629 1.5426 1.5426 2.0013 2.0013 2.2740 2.2740 2.3089 2.3089 2.6414 2.6414 2.8478 2.8478 2.9190 2.9190 2.9612 2.9612 3.0986 3.0986 3.3443 3.3443 3.5789 3.5789 3.6590 3.6590 3.8344 3.8344 3.9441 3.9441 6.3739 6.3739 6.5851 6.5851 7.1959 7.1959 7.5932 7.5932 7.8369 7.8369 7.9654 7.9654 8.3015 8.3015 8.4656 8.4656 8.7942 8.7942 8.9105 8.9105 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 = 0.2000 0.9966-0.0000 ( 14952 PWs) bands (ev): -13.3681 -13.3681 -13.3657 -13.3657 -13.3605 -13.3605 -13.3596 -13.3596 -10.8301 -10.8301 -10.8255 -10.8255 -10.8237 -10.8237 -10.8118 -10.8118 -10.7829 -10.7829 -10.7827 -10.7827 -7.5191 -7.5191 -7.4456 -7.4456 -7.3748 -7.3748 -7.3162 -7.3162 -7.2756 -7.2756 -7.2249 -7.2249 -7.1897 -7.1897 -7.1225 -7.1225 -7.0848 -7.0848 -7.0340 -7.0340 -5.0394 -5.0394 -5.0360 -5.0360 -5.0262 -5.0262 -5.0175 -5.0175 -5.0103 -5.0103 -5.0038 -5.0038 -3.4295 -3.4295 -2.9620 -2.9620 -0.5011 -0.5011 -0.4703 -0.4703 1.0055 1.0055 1.1958 1.1958 1.4314 1.4314 1.6226 1.6226 1.6807 1.6807 1.8475 1.8475 2.1848 2.1848 2.3779 2.3779 2.4218 2.4218 2.5978 2.5978 2.8633 2.8633 2.9080 2.9080 3.1338 3.1338 3.2686 3.2686 3.3943 3.3943 3.5240 3.5240 3.8035 3.8035 3.9302 3.9302 6.1074 6.1074 7.0384 7.0384 7.4288 7.4288 7.5098 7.5098 7.8118 7.8118 8.0299 8.0299 8.3234 8.3234 8.4861 8.4861 8.7612 8.7612 8.8479 8.8479 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 = 0.2000 0.9966 0.2191 ( 14963 PWs) bands (ev): -13.3675 -13.3675 -13.3662 -13.3662 -13.3603 -13.3603 -13.3599 -13.3599 -10.8274 -10.8274 -10.8257 -10.8257 -10.8222 -10.8222 -10.8157 -10.8157 -10.7829 -10.7829 -10.7828 -10.7828 -7.5050 -7.5050 -7.4701 -7.4701 -7.3557 -7.3557 -7.3185 -7.3185 -7.2746 -7.2746 -7.2480 -7.2480 -7.1789 -7.1789 -7.1222 -7.1222 -7.0701 -7.0701 -7.0445 -7.0445 -5.0372 -5.0372 -5.0347 -5.0347 -5.0288 -5.0288 -5.0181 -5.0181 -5.0090 -5.0090 -5.0054 -5.0054 -3.3242 -3.3242 -3.0921 -3.0921 -0.4924 -0.4924 -0.4751 -0.4751 1.1233 1.1233 1.2184 1.2184 1.4570 1.4570 1.6067 1.6067 1.7124 1.7124 1.8319 1.8319 2.0629 2.0629 2.3189 2.3189 2.4288 2.4288 2.5928 2.5928 2.8153 2.8153 3.0433 3.0433 3.1775 3.1775 3.2565 3.2565 3.3918 3.3918 3.4671 3.4671 3.7393 3.7393 3.8485 3.8485 6.4923 6.4923 7.0203 7.0203 7.2699 7.2699 7.5889 7.5889 7.8632 7.8632 8.0060 8.0060 8.2005 8.2005 8.3466 8.3466 8.6531 8.6531 8.9425 8.9425 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 = 0.2000-0.4151 0.0000 ( 15018 PWs) bands (ev): -13.3686 -13.3686 -13.3654 -13.3654 -13.3593 -13.3593 -13.3591 -13.3591 -10.8347 -10.8347 -10.8187 -10.8187 -10.8102 -10.8102 -10.8099 -10.8099 -10.7858 -10.7858 -10.7854 -10.7854 -7.7282 -7.7282 -7.4911 -7.4911 -7.4632 -7.4632 -7.3674 -7.3674 -7.3137 -7.3137 -7.2324 -7.2324 -7.2125 -7.2125 -7.1775 -7.1775 -7.1176 -7.1176 -7.0781 -7.0781 -5.0417 -5.0417 -5.0361 -5.0361 -5.0333 -5.0333 -5.0277 -5.0277 -5.0194 -5.0194 -5.0143 -5.0143 -3.1923 -3.1923 -2.7597 -2.7597 -0.6870 -0.6870 -0.3946 -0.3946 0.9860 0.9860 1.5279 1.5279 1.5774 1.5774 1.8845 1.8845 1.9971 1.9971 2.1259 2.1259 2.3561 2.3561 2.4800 2.4800 2.5686 2.5686 2.9384 2.9384 3.0984 3.0984 3.2408 3.2408 3.3375 3.3375 3.4672 3.4672 3.5251 3.5251 3.6918 3.6918 3.8354 3.8354 4.0888 4.0888 6.1086 6.1086 6.7907 6.7907 7.1801 7.1801 7.4266 7.4266 7.7086 7.7086 7.8904 7.8904 8.3362 8.3362 8.4560 8.4560 8.8316 8.8317 8.9063 8.9064 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 = 0.2000-0.4151 0.2191 ( 14991 PWs) bands (ev): -13.3678 -13.3678 -13.3662 -13.3662 -13.3593 -13.3593 -13.3592 -13.3592 -10.8307 -10.8307 -10.8226 -10.8226 -10.8102 -10.8102 -10.8101 -10.8101 -10.7857 -10.7857 -10.7855 -10.7855 -7.6922 -7.6922 -7.5962 -7.5962 -7.3935 -7.3935 -7.3624 -7.3624 -7.3079 -7.3079 -7.2652 -7.2652 -7.2008 -7.2008 -7.1652 -7.1652 -7.1181 -7.1181 -7.0791 -7.0791 -5.0405 -5.0405 -5.0376 -5.0376 -5.0329 -5.0329 -5.0248 -5.0248 -5.0198 -5.0198 -5.0166 -5.0166 -3.0985 -3.0985 -2.8842 -2.8842 -0.6224 -0.6224 -0.4761 -0.4761 1.2180 1.2180 1.4774 1.4774 1.6560 1.6560 1.8505 1.8505 1.9534 1.9534 2.0236 2.0236 2.3764 2.3764 2.4907 2.4907 2.6464 2.6464 2.8463 2.8463 3.0390 3.0390 3.1962 3.1962 3.3126 3.3126 3.4032 3.4032 3.5994 3.5994 3.6971 3.6971 3.8560 3.8560 3.9821 3.9821 6.4152 6.4152 6.7550 6.7550 7.2024 7.2024 7.4604 7.4604 7.7881 7.7881 7.9712 7.9712 8.2530 8.2530 8.4645 8.4645 8.6178 8.6179 8.9027 8.9028 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 = 0.2000-0.0621-0.0000 ( 14997 PWs) bands (ev): -13.3693 -13.3693 -13.3660 -13.3660 -13.3582 -13.3582 -13.3582 -13.3582 -10.8386 -10.8386 -10.8229 -10.8229 -10.8012 -10.8012 -10.8009 -10.8009 -10.7869 -10.7869 -10.7864 -10.7864 -7.8714 -7.8714 -7.5949 -7.5949 -7.4730 -7.4730 -7.3573 -7.3573 -7.3227 -7.3227 -7.2622 -7.2622 -7.2199 -7.2199 -7.1945 -7.1945 -7.1284 -7.1284 -7.0863 -7.0863 -5.0458 -5.0458 -5.0421 -5.0421 -5.0339 -5.0339 -5.0295 -5.0295 -5.0242 -5.0242 -5.0166 -5.0166 -3.0862 -3.0862 -2.7304 -2.7304 -0.7118 -0.7118 -0.2782 -0.2782 0.8893 0.8893 1.6692 1.6692 1.8195 1.8195 2.0854 2.0854 2.2326 2.2326 2.3486 2.3486 2.5282 2.5282 2.6581 2.6581 2.8141 2.8141 2.9474 2.9474 3.2406 3.2406 3.3118 3.3118 3.3609 3.3609 3.5190 3.5190 3.6648 3.6648 3.7822 3.7822 3.9521 3.9521 4.1458 4.1458 5.9635 5.9635 6.5660 6.5660 7.0083 7.0083 7.3209 7.3209 7.8015 7.8015 7.8897 7.8897 7.9439 7.9439 8.2130 8.2130 8.8631 8.8631 8.9510 8.9511 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 = 0.2000-0.0621 0.2191 ( 15019 PWs) bands (ev): -13.3685 -13.3685 -13.3668 -13.3668 -13.3582 -13.3582 -13.3582 -13.3582 -10.8346 -10.8346 -10.8268 -10.8268 -10.8012 -10.8012 -10.8010 -10.8010 -10.7868 -10.7868 -10.7866 -10.7866 -7.8272 -7.8272 -7.7084 -7.7084 -7.3951 -7.3951 -7.3600 -7.3600 -7.3087 -7.3087 -7.2679 -7.2679 -7.2180 -7.2180 -7.2030 -7.2030 -7.1246 -7.1246 -7.0958 -7.0958 -5.0453 -5.0453 -5.0437 -5.0437 -5.0317 -5.0317 -5.0299 -5.0299 -5.0227 -5.0227 -5.0187 -5.0187 -3.0111 -3.0111 -2.8351 -2.8351 -0.6171 -0.6171 -0.4023 -0.4023 1.1315 1.1315 1.5356 1.5356 1.8732 1.8732 1.9784 1.9784 2.2775 2.2775 2.4646 2.4646 2.5258 2.5258 2.6416 2.6416 2.7635 2.7635 2.8154 2.8154 3.2549 3.2549 3.3029 3.3029 3.4532 3.4532 3.5213 3.5213 3.6245 3.6245 3.7585 3.7585 3.9083 3.9083 4.0479 4.0479 6.1828 6.1828 6.4454 6.4454 7.2461 7.2461 7.3668 7.3668 7.7137 7.7137 7.7847 7.7847 8.0649 8.0649 8.2361 8.2361 8.8011 8.8012 8.9859 8.9859 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 = 0.4000 0.5815-0.0000 ( 14978 PWs) bands (ev): -13.3681 -13.3681 -13.3657 -13.3657 -13.3605 -13.3605 -13.3596 -13.3596 -10.8301 -10.8301 -10.8254 -10.8254 -10.8236 -10.8236 -10.8118 -10.8118 -10.7829 -10.7829 -10.7827 -10.7827 -7.5223 -7.5223 -7.4490 -7.4490 -7.4001 -7.4001 -7.3589 -7.3589 -7.2740 -7.2740 -7.2175 -7.2175 -7.1715 -7.1715 -7.1080 -7.1080 -7.0683 -7.0683 -7.0116 -7.0116 -5.0387 -5.0387 -5.0355 -5.0355 -5.0258 -5.0258 -5.0175 -5.0175 -5.0079 -5.0079 -5.0030 -5.0030 -3.4168 -3.4168 -2.9515 -2.9515 -0.5375 -0.5375 -0.4133 -0.4133 0.9526 0.9526 0.9957 0.9957 1.3307 1.3307 1.3934 1.3934 1.5376 1.5376 2.0539 2.0539 2.2768 2.2768 2.4134 2.4134 2.5826 2.5826 2.6979 2.6979 2.8763 2.8763 3.0161 3.0161 3.0581 3.0581 3.2869 3.2869 3.4183 3.4183 3.5269 3.5269 3.9523 3.9523 4.0221 4.0221 6.1397 6.1397 6.8283 6.8283 7.2932 7.2932 7.4640 7.4640 7.7462 7.7462 7.9612 7.9612 8.3017 8.3017 8.5247 8.5247 8.7698 8.7699 9.0284 9.0285 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 = 0.4000 0.5815 0.2191 ( 14960 PWs) bands (ev): -13.3675 -13.3675 -13.3662 -13.3662 -13.3603 -13.3603 -13.3599 -13.3599 -10.8274 -10.8274 -10.8256 -10.8256 -10.8222 -10.8222 -10.8157 -10.8157 -10.7829 -10.7829 -10.7828 -10.7828 -7.5070 -7.5070 -7.4720 -7.4720 -7.3848 -7.3848 -7.3627 -7.3627 -7.2801 -7.2801 -7.2362 -7.2362 -7.1574 -7.1574 -7.0995 -7.0995 -7.0567 -7.0567 -7.0252 -7.0252 -5.0368 -5.0368 -5.0343 -5.0343 -5.0280 -5.0280 -5.0180 -5.0180 -5.0076 -5.0076 -5.0037 -5.0037 -3.3127 -3.3127 -3.0818 -3.0818 -0.5049 -0.5049 -0.4420 -0.4420 0.9897 0.9897 1.0528 1.0528 1.3649 1.3649 1.4832 1.4832 1.5677 1.5677 1.8896 1.8896 2.1900 2.1900 2.4075 2.4075 2.5531 2.5531 2.6858 2.6858 2.8517 2.8517 3.0444 3.0444 3.1252 3.1252 3.3015 3.3015 3.4413 3.4413 3.4896 3.4896 3.8983 3.8983 3.9918 3.9918 6.4253 6.4253 6.7293 6.7293 7.2164 7.2164 7.5977 7.5977 7.7971 7.7971 7.9896 7.9896 8.2185 8.2185 8.4486 8.4486 8.6893 8.6893 9.0194 9.0195 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 = 0.4000 0.9344-0.0000 ( 14952 PWs) bands (ev): -13.3681 -13.3681 -13.3657 -13.3657 -13.3605 -13.3605 -13.3596 -13.3596 -10.8301 -10.8301 -10.8255 -10.8255 -10.8237 -10.8237 -10.8118 -10.8118 -10.7829 -10.7829 -10.7827 -10.7827 -7.5191 -7.5191 -7.4456 -7.4456 -7.3748 -7.3748 -7.3162 -7.3162 -7.2756 -7.2756 -7.2249 -7.2249 -7.1897 -7.1897 -7.1225 -7.1225 -7.0848 -7.0848 -7.0340 -7.0340 -5.0394 -5.0394 -5.0360 -5.0360 -5.0262 -5.0262 -5.0175 -5.0175 -5.0103 -5.0103 -5.0038 -5.0038 -3.4295 -3.4295 -2.9620 -2.9620 -0.5011 -0.5011 -0.4703 -0.4703 1.0055 1.0055 1.1958 1.1958 1.4314 1.4314 1.6226 1.6226 1.6807 1.6807 1.8475 1.8475 2.1848 2.1848 2.3779 2.3779 2.4218 2.4218 2.5978 2.5978 2.8633 2.8633 2.9080 2.9080 3.1338 3.1338 3.2686 3.2686 3.3943 3.3943 3.5240 3.5240 3.8035 3.8035 3.9302 3.9302 6.1074 6.1074 7.0384 7.0384 7.4288 7.4288 7.5098 7.5098 7.8118 7.8118 8.0299 8.0299 8.3234 8.3234 8.4861 8.4861 8.7612 8.7612 8.8479 8.8479 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 = 0.4000 0.9344 0.2191 ( 14963 PWs) bands (ev): -13.3675 -13.3675 -13.3662 -13.3662 -13.3603 -13.3603 -13.3599 -13.3599 -10.8274 -10.8274 -10.8257 -10.8257 -10.8222 -10.8222 -10.8157 -10.8157 -10.7829 -10.7829 -10.7828 -10.7828 -7.5050 -7.5050 -7.4701 -7.4701 -7.3557 -7.3557 -7.3185 -7.3185 -7.2746 -7.2746 -7.2480 -7.2480 -7.1789 -7.1789 -7.1222 -7.1222 -7.0701 -7.0701 -7.0445 -7.0445 -5.0372 -5.0372 -5.0347 -5.0347 -5.0288 -5.0288 -5.0181 -5.0181 -5.0090 -5.0090 -5.0054 -5.0054 -3.3242 -3.3242 -3.0921 -3.0921 -0.4924 -0.4924 -0.4751 -0.4751 1.1233 1.1233 1.2184 1.2184 1.4570 1.4570 1.6067 1.6067 1.7124 1.7124 1.8319 1.8319 2.0629 2.0629 2.3189 2.3189 2.4288 2.4288 2.5928 2.5928 2.8153 2.8153 3.0433 3.0433 3.1775 3.1775 3.2565 3.2565 3.3918 3.3918 3.4671 3.4671 3.7393 3.7393 3.8485 3.8485 6.4923 6.4923 7.0203 7.0203 7.2699 7.2699 7.5889 7.5889 7.8632 7.8632 8.0060 8.0060 8.2005 8.2005 8.3466 8.3466 8.6531 8.6531 8.9425 8.9426 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 = 0.4000 1.2874-0.0000 ( 15004 PWs) bands (ev): -13.3686 -13.3686 -13.3654 -13.3654 -13.3593 -13.3593 -13.3591 -13.3591 -10.8347 -10.8347 -10.8186 -10.8186 -10.8102 -10.8102 -10.8100 -10.8100 -10.7858 -10.7858 -10.7854 -10.7854 -7.6781 -7.6781 -7.4762 -7.4762 -7.4398 -7.4398 -7.3873 -7.3873 -7.3598 -7.3598 -7.2330 -7.2330 -7.2054 -7.2054 -7.1874 -7.1874 -7.1239 -7.1239 -7.1066 -7.1066 -5.0419 -5.0419 -5.0366 -5.0366 -5.0328 -5.0328 -5.0272 -5.0272 -5.0213 -5.0213 -5.0161 -5.0161 -3.1925 -3.1925 -2.7335 -2.7335 -0.7182 -0.7182 -0.4302 -0.4302 1.0116 1.0116 1.5857 1.5857 1.7233 1.7233 1.9348 1.9348 2.1399 2.1399 2.2188 2.2188 2.3482 2.3482 2.4883 2.4883 2.6206 2.6206 2.8391 2.8391 3.0458 3.0458 3.0985 3.0985 3.2475 3.2475 3.4156 3.4156 3.4547 3.4547 3.5984 3.5984 3.8379 3.8379 4.0314 4.0314 6.1317 6.1317 6.9297 6.9297 7.2666 7.2666 7.3985 7.3985 7.7849 7.7849 7.8542 7.8542 8.1863 8.1863 8.3881 8.3881 8.7306 8.7306 9.0964 9.0966 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 = 0.4000 1.2874 0.2191 ( 15009 PWs) bands (ev): -13.3678 -13.3678 -13.3662 -13.3662 -13.3593 -13.3593 -13.3592 -13.3592 -10.8306 -10.8306 -10.8226 -10.8226 -10.8102 -10.8102 -10.8101 -10.8101 -10.7857 -10.7857 -10.7855 -10.7855 -7.6461 -7.6461 -7.5602 -7.5602 -7.4017 -7.4017 -7.3791 -7.3791 -7.3337 -7.3337 -7.2681 -7.2681 -7.2107 -7.2107 -7.1873 -7.1873 -7.1176 -7.1176 -7.0920 -7.0920 -5.0406 -5.0406 -5.0377 -5.0377 -5.0324 -5.0324 -5.0254 -5.0254 -5.0215 -5.0215 -5.0180 -5.0180 -3.0928 -3.0928 -2.8654 -2.8654 -0.6579 -0.6579 -0.5133 -0.5133 1.2842 1.2842 1.5737 1.5737 1.7433 1.7433 1.9137 1.9137 2.0709 2.0709 2.1700 2.1700 2.3509 2.3509 2.4567 2.4567 2.6528 2.6528 2.8375 2.8375 2.9579 2.9579 3.0022 3.0022 3.2962 3.2962 3.3539 3.3539 3.4810 3.4810 3.6029 3.6029 3.8116 3.8116 3.9779 3.9779 6.5193 6.5193 6.8692 6.8692 7.2991 7.2991 7.4917 7.4917 7.7626 7.7626 7.8251 7.8251 8.1803 8.1803 8.3852 8.3853 8.5753 8.5753 8.9554 8.9563 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 = 0.4000-0.1243-0.0000 ( 15028 PWs) bands (ev): -13.3693 -13.3693 -13.3660 -13.3660 -13.3582 -13.3582 -13.3582 -13.3582 -10.8385 -10.8385 -10.8228 -10.8228 -10.8012 -10.8012 -10.8009 -10.8009 -10.7869 -10.7869 -10.7864 -10.7864 -7.7814 -7.7814 -7.5236 -7.5236 -7.5064 -7.5064 -7.4212 -7.4212 -7.3849 -7.3849 -7.2559 -7.2559 -7.2190 -7.2190 -7.1851 -7.1851 -7.1692 -7.1692 -7.1014 -7.1014 -5.0452 -5.0452 -5.0415 -5.0415 -5.0335 -5.0335 -5.0300 -5.0300 -5.0259 -5.0259 -5.0190 -5.0190 -3.0621 -3.0621 -2.6273 -2.6273 -0.7441 -0.7441 -0.4459 -0.4459 0.9303 0.9303 1.6126 1.6126 1.7189 1.7189 2.1808 2.1808 2.3534 2.3534 2.4782 2.4782 2.5204 2.5204 2.6779 2.6779 2.7961 2.7961 2.9021 2.9021 3.2559 3.2559 3.4683 3.4683 3.4939 3.4939 3.5461 3.5461 3.6845 3.6845 3.8003 3.8003 3.9391 3.9391 4.2481 4.2481 5.6807 5.6807 6.3322 6.3322 6.9189 6.9189 7.1903 7.1903 7.4714 7.4714 7.6902 7.6902 8.1709 8.1709 8.3018 8.3018 8.8475 8.8475 9.1127 9.1128 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 = 0.4000-0.1243 0.2191 ( 15006 PWs) bands (ev): -13.3685 -13.3685 -13.3668 -13.3668 -13.3582 -13.3582 -13.3582 -13.3582 -10.8346 -10.8346 -10.8267 -10.8267 -10.8011 -10.8011 -10.8010 -10.8010 -10.7868 -10.7868 -10.7865 -10.7865 -7.7418 -7.7418 -7.6361 -7.6361 -7.4612 -7.4612 -7.4217 -7.4217 -7.3405 -7.3405 -7.2764 -7.2764 -7.2180 -7.2180 -7.2083 -7.2083 -7.1367 -7.1367 -7.1059 -7.1059 -5.0446 -5.0446 -5.0430 -5.0430 -5.0320 -5.0320 -5.0304 -5.0304 -5.0241 -5.0241 -5.0205 -5.0205 -2.9701 -2.9701 -2.7553 -2.7553 -0.6794 -0.6794 -0.5301 -0.5301 1.2166 1.2166 1.5490 1.5490 1.7527 1.7527 2.0098 2.0098 2.3963 2.3963 2.4423 2.4423 2.5858 2.5858 2.6597 2.6597 2.7341 2.7341 2.8413 2.8413 3.3208 3.3208 3.3559 3.3559 3.4908 3.4908 3.6247 3.6247 3.7138 3.7138 3.7949 3.7949 3.9113 3.9113 4.0669 4.0669 5.8943 5.8943 6.1960 6.1960 7.1655 7.1655 7.4008 7.4008 7.4739 7.4739 7.7498 7.7498 8.0724 8.0724 8.2930 8.2930 8.6717 8.6717 8.9756 8.9756 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 = 0.4000 0.2286-0.0000 ( 15018 PWs) bands (ev): -13.3686 -13.3686 -13.3654 -13.3654 -13.3593 -13.3593 -13.3591 -13.3591 -10.8347 -10.8347 -10.8187 -10.8187 -10.8102 -10.8102 -10.8099 -10.8099 -10.7858 -10.7858 -10.7854 -10.7854 -7.7282 -7.7282 -7.4911 -7.4911 -7.4632 -7.4632 -7.3674 -7.3674 -7.3137 -7.3137 -7.2324 -7.2324 -7.2125 -7.2125 -7.1775 -7.1775 -7.1176 -7.1176 -7.0781 -7.0781 -5.0417 -5.0417 -5.0361 -5.0361 -5.0333 -5.0333 -5.0277 -5.0277 -5.0194 -5.0194 -5.0143 -5.0143 -3.1923 -3.1923 -2.7597 -2.7597 -0.6870 -0.6870 -0.3946 -0.3946 0.9860 0.9860 1.5279 1.5279 1.5774 1.5774 1.8845 1.8845 1.9971 1.9971 2.1259 2.1259 2.3561 2.3561 2.4800 2.4800 2.5686 2.5686 2.9384 2.9384 3.0984 3.0984 3.2408 3.2408 3.3375 3.3375 3.4672 3.4672 3.5251 3.5251 3.6918 3.6918 3.8354 3.8354 4.0888 4.0888 6.1086 6.1086 6.7907 6.7907 7.1801 7.1801 7.4266 7.4266 7.7086 7.7086 7.8904 7.8904 8.3361 8.3362 8.4560 8.4560 8.8315 8.8317 8.9062 8.9064 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 = 0.4000 0.2286 0.2191 ( 14991 PWs) bands (ev): -13.3678 -13.3678 -13.3662 -13.3662 -13.3593 -13.3593 -13.3592 -13.3592 -10.8307 -10.8307 -10.8226 -10.8226 -10.8102 -10.8102 -10.8101 -10.8101 -10.7857 -10.7857 -10.7855 -10.7855 -7.6922 -7.6922 -7.5962 -7.5962 -7.3935 -7.3935 -7.3624 -7.3624 -7.3079 -7.3079 -7.2652 -7.2652 -7.2008 -7.2008 -7.1652 -7.1652 -7.1181 -7.1181 -7.0791 -7.0791 -5.0405 -5.0405 -5.0376 -5.0376 -5.0329 -5.0329 -5.0248 -5.0248 -5.0198 -5.0198 -5.0166 -5.0166 -3.0985 -3.0985 -2.8842 -2.8842 -0.6224 -0.6224 -0.4761 -0.4761 1.2180 1.2180 1.4774 1.4774 1.6560 1.6560 1.8505 1.8505 1.9534 1.9534 2.0236 2.0236 2.3764 2.3764 2.4907 2.4907 2.6464 2.6464 2.8463 2.8463 3.0390 3.0390 3.1962 3.1962 3.3126 3.3126 3.4032 3.4032 3.5994 3.5994 3.6971 3.6971 3.8560 3.8560 3.9821 3.9821 6.4152 6.4152 6.7550 6.7550 7.2024 7.2024 7.4604 7.4604 7.7881 7.7881 7.9712 7.9712 8.2530 8.2530 8.4645 8.4645 8.6179 8.6179 8.9028 8.9045 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 4.9845 ev ! total energy = -703.73736305 Ry Harris-Foulkes estimate = -703.73736305 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -218.82600746 Ry hartree contribution = 159.37434468 Ry xc contribution = -223.46978794 Ry ewald contribution = -420.81591234 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file TlPbI3.save init_run : 6.06s CPU 6.20s WALL ( 1 calls) electrons : 287.39s CPU 289.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.49s CPU 5.55s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 238.98s CPU 240.87s WALL ( 16 calls) sum_band : 45.69s CPU 46.07s WALL ( 16 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 2.47s CPU 2.51s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.52s WALL ( 858 calls) cegterg : 230.19s CPU 231.94s WALL ( 416 calls) Called by sum_band: sum_band:bec : 5.30s CPU 5.29s WALL ( 416 calls) addusdens : 1.35s CPU 1.36s WALL ( 16 calls) Called by *egterg: h_psi : 169.79s CPU 171.43s WALL ( 1429 calls) s_psi : 10.40s CPU 10.39s WALL ( 1429 calls) g_psi : 0.14s CPU 0.16s WALL ( 987 calls) cdiaghg : 34.54s CPU 34.71s WALL ( 1377 calls) cegterg:over : 7.55s CPU 7.46s WALL ( 987 calls) cegterg:upda : 4.34s CPU 4.30s WALL ( 987 calls) cegterg:last : 2.30s CPU 2.38s WALL ( 416 calls) cdiaghg:chol : 1.26s CPU 1.38s WALL ( 1377 calls) cdiaghg:inve : 0.96s CPU 0.95s WALL ( 1377 calls) cdiaghg:para : 2.39s CPU 2.36s WALL ( 2754 calls) Called by h_psi: h_psi:vloc : 148.06s CPU 149.68s WALL ( 1429 calls) h_psi:vnl : 21.42s CPU 21.43s WALL ( 1429 calls) add_vuspsi : 11.28s CPU 11.31s WALL ( 1429 calls) General routines calbec : 14.50s CPU 14.52s WALL ( 1845 calls) fft : 0.36s CPU 0.36s WALL ( 490 calls) ffts : 0.10s CPU 0.08s WALL ( 128 calls) fftw : 173.71s CPU 175.63s WALL ( 534164 calls) interpolate : 0.19s CPU 0.19s WALL ( 128 calls) Parallel routines fft_scatter : 91.48s CPU 92.21s WALL ( 534782 calls) PWSCF : 5m 6.18s CPU 5m12.04s WALL This run was terminated on: 2: 7: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=