Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57:39 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 139 139 38 4395 4395 644 Max 140 140 39 4398 4398 647 Sum 5033 5033 1399 158287 158287 23251 bravais-lattice index = 14 lattice parameter (alat) = 12.7629 a.u. unit-cell volume = 1120.4325 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.762853 celldm(2)= 1.000000 celldm(3)= 0.572343 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.336617 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.336617 0.941642 0.000000 ) a(3) = ( 0.000000 0.000000 0.572343 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.357479 -0.000000 ) b(2) = ( 0.000000 1.061975 -0.000000 ) b(3) = ( 0.000000 0.000000 1.747203 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2496004), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4992007), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7488011), wk = 0.0178571 k( 5) = ( 0.0000000 0.2654938 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2654938 0.2496004), wk = 0.0357143 k( 7) = ( 0.0000000 0.2654938 0.4992007), wk = 0.0357143 k( 8) = ( 0.0000000 0.2654938 0.7488011), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5309876 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5309876 0.2496004), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5309876 0.4992007), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5309876 0.7488011), wk = 0.0178571 k( 13) = ( 0.2500000 0.0893697 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0893697 0.2496004), wk = 0.0357143 k( 15) = ( 0.2500000 0.0893697 0.4992007), wk = 0.0357143 k( 16) = ( 0.2500000 0.0893697 0.7488011), wk = 0.0357143 k( 17) = ( 0.2500000 0.3548635 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.3548635 0.2496004), wk = 0.0357143 k( 19) = ( 0.2500000 0.3548635 0.4992007), wk = 0.0357143 k( 20) = ( 0.2500000 0.3548635 0.7488011), wk = 0.0357143 k( 21) = ( 0.2500000 -0.4416178 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.4416178 0.2496004), wk = 0.0357143 k( 23) = ( 0.2500000 -0.4416178 0.4992007), wk = 0.0357143 k( 24) = ( 0.2500000 -0.4416178 0.7488011), wk = 0.0357143 k( 25) = ( 0.2500000 -0.1761241 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.1761241 0.2496004), wk = 0.0357143 k( 27) = ( 0.2500000 -0.1761241 0.4992007), wk = 0.0357143 k( 28) = ( 0.2500000 -0.1761241 0.7488011), wk = 0.0357143 k( 29) = ( -0.5000000 -0.1787394 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 -0.1787394 0.2496004), wk = 0.0178571 k( 31) = ( -0.5000000 -0.1787394 0.4992007), wk = 0.0178571 k( 32) = ( -0.5000000 -0.1787394 0.7488011), wk = 0.0178571 k( 33) = ( -0.5000000 0.0867544 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.0867544 0.2496004), wk = 0.0357143 k( 35) = ( -0.5000000 0.0867544 0.4992007), wk = 0.0357143 k( 36) = ( -0.5000000 0.0867544 0.7488011), wk = 0.0357143 k( 37) = ( -0.5000000 -0.7097270 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.7097270 0.2496004), wk = 0.0178571 k( 39) = ( -0.5000000 -0.7097270 0.4992007), wk = 0.0178571 k( 40) = ( -0.5000000 -0.7097270 0.7488011), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0357143 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0357143 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 -0.0000000 0.1428571), wk = 0.0357143 k( 15) = ( 0.2500000 -0.0000000 0.2857143), wk = 0.0357143 k( 16) = ( 0.2500000 -0.0000000 0.4285714), wk = 0.0357143 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0357143 k( 19) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0357143 k( 20) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0357143 k( 21) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0357143 k( 23) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0357143 k( 24) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0357143 k( 25) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0357143 k( 27) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0357143 k( 28) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0357143 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0178571 k( 31) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0178571 k( 32) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0178571 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0357143 k( 35) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0357143 k( 36) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0357143 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 158287 G-vectors FFT dimensions: ( 90, 90, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 1144, 52) NL pseudopotentials 0.86 Mb ( 572, 98) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4398) G-vector shells 0.02 Mb ( 2203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.63 Mb ( 1144, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.16 Mb ( 98, 2, 52) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 43.98976, renormalised to 44.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.4 total cpu time spent up to now is 32.9 secs total energy = -276.51064846 Ry Harris-Foulkes estimate = -276.55550009 Ry estimated scf accuracy < 0.08818526 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.4 total cpu time spent up to now is 47.1 secs total energy = -276.52726474 Ry Harris-Foulkes estimate = -276.53642328 Ry estimated scf accuracy < 0.01680426 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 2.7 total cpu time spent up to now is 61.0 secs total energy = -276.53141790 Ry Harris-Foulkes estimate = -276.53304312 Ry estimated scf accuracy < 0.00354804 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 2.7 total cpu time spent up to now is 74.9 secs total energy = -276.53237651 Ry Harris-Foulkes estimate = -276.53245700 Ry estimated scf accuracy < 0.00038428 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 2.2 total cpu time spent up to now is 88.1 secs total energy = -276.53245523 Ry Harris-Foulkes estimate = -276.53245155 Ry estimated scf accuracy < 0.00000268 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.8 secs total energy = -276.53245696 Ry Harris-Foulkes estimate = -276.53245673 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.1 secs total energy = -276.53245705 Ry Harris-Foulkes estimate = -276.53245704 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19777 PWs) bands (ev): -72.1220 -72.1220 -42.3282 -42.3282 -42.3278 -42.3278 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.4804 -11.4804 -10.9548 -10.9548 -10.9110 -10.9110 -10.7562 -10.7562 -1.1997 -1.1997 -0.8815 -0.8815 -0.8336 -0.8336 0.7941 0.7941 1.0812 1.0812 1.5372 1.5372 1.5921 1.5921 1.6995 1.6995 1.8832 1.8832 1.9419 1.9419 2.2352 2.2352 2.2556 2.2556 6.6665 6.6665 7.8840 7.8840 7.9234 7.9234 8.0048 8.0048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 19805 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3277 -42.3277 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.4168 -11.4168 -10.9195 -10.9195 -10.8790 -10.8790 -10.7565 -10.7565 -1.0926 -1.0926 -0.7864 -0.7864 -0.7111 -0.7111 0.4979 0.4979 0.9919 0.9919 1.2293 1.2293 1.3120 1.3120 1.4050 1.4050 1.6972 1.6972 1.7365 1.7365 1.9601 1.9601 2.2103 2.2103 7.2626 7.2626 8.1990 8.1991 8.5180 8.5180 8.6041 8.6041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4992 ( 19790 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.2491 -11.2491 -10.8376 -10.8376 -10.8051 -10.8051 -10.7790 -10.7790 -0.8450 -0.8450 -0.5323 -0.5323 -0.4036 -0.4036 -0.0772 -0.0772 0.4110 0.4110 0.4785 0.4785 0.6375 0.6375 1.3449 1.3449 1.3989 1.3989 1.4261 1.4261 1.5552 1.5552 2.1022 2.1022 8.2970 8.2970 8.5395 8.5395 9.4745 9.4745 9.6894 9.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7488 ( 19808 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -11.0413 -11.0413 -10.8673 -10.8673 -10.7695 -10.7695 -10.7437 -10.7437 -0.8085 -0.8085 -0.3638 -0.3638 -0.3304 -0.3304 -0.1127 -0.1127 -0.0760 -0.0760 0.1952 0.1952 0.3882 0.3882 0.9692 0.9692 1.0312 1.0312 1.0596 1.0596 1.6655 1.6655 1.9315 1.9315 8.4942 8.4942 9.0459 9.0459 9.8898 9.8899 10.0172 10.0173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655-0.0000 ( 19789 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3279 -42.3279 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.4224 -11.4224 -11.0130 -11.0130 -10.9057 -10.9057 -10.7770 -10.7770 -1.0342 -1.0342 -0.6793 -0.6793 -0.6343 -0.6343 0.7204 0.7204 1.0593 1.0593 1.2513 1.2513 1.4095 1.4095 1.6033 1.6033 1.7048 1.7048 1.9442 1.9442 1.9656 1.9656 2.1999 2.1999 7.2266 7.2266 8.0543 8.0543 8.1426 8.1426 8.5426 8.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655 0.2496 ( 19781 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3278 -42.3278 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.3613 -11.3613 -10.9755 -10.9755 -10.8760 -10.8760 -10.7723 -10.7723 -0.9462 -0.9462 -0.5850 -0.5850 -0.5508 -0.5508 0.5090 0.5090 0.7979 0.7979 1.0614 1.0614 1.1596 1.1596 1.3279 1.3279 1.5953 1.5953 1.7490 1.7490 1.8428 1.8428 2.0900 2.0900 7.7281 7.7281 8.5260 8.5260 8.6594 8.6594 8.9810 8.9810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655 0.4992 ( 19772 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.2016 -11.2016 -10.8876 -10.8876 -10.8098 -10.8098 -10.7796 -10.7796 -0.8053 -0.8053 -0.4126 -0.4126 -0.3731 -0.3731 -0.0132 -0.0132 0.2754 0.2754 0.4146 0.4146 0.6966 0.6966 1.2408 1.2408 1.3939 1.3939 1.4878 1.4878 1.6139 1.6139 1.9035 1.9035 8.3687 8.3687 8.8333 8.8333 9.2465 9.2465 9.6930 9.6930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655 0.7488 ( 19790 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -11.0078 -11.0078 -10.8586 -10.8586 -10.7994 -10.7994 -10.7588 -10.7588 -0.9192 -0.9192 -0.4664 -0.4664 -0.4398 -0.4398 -0.3351 -0.3351 0.1619 0.1619 0.4034 0.4034 0.5509 0.5509 1.0501 1.0501 1.1762 1.1762 1.2710 1.2710 1.4983 1.4983 1.7403 1.7403 8.3418 8.3418 9.1956 9.1956 9.2462 9.2462 9.7323 9.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5310 0.0000 ( 19784 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3280 -42.3280 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.3317 -11.3317 -11.1164 -11.1164 -10.8735 -10.8735 -10.8119 -10.8119 -0.8616 -0.8616 -0.4988 -0.4988 -0.0730 -0.0730 0.4283 0.4283 0.8242 0.8242 0.8794 0.8794 1.1858 1.1858 1.4731 1.4731 1.6689 1.6689 1.8234 1.8234 2.0018 2.0018 2.1387 2.1387 7.8519 7.8519 8.1476 8.1476 8.3733 8.3733 9.0565 9.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5310 0.2496 ( 19754 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3279 -42.3279 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.2741 -11.2741 -11.0742 -11.0742 -10.8502 -10.8502 -10.7998 -10.7998 -0.7908 -0.7908 -0.4100 -0.4100 -0.0464 -0.0464 0.3332 0.3332 0.4678 0.4678 0.6750 0.6750 1.2533 1.2533 1.3522 1.3522 1.4226 1.4226 1.5176 1.5176 1.9000 1.9000 2.0047 2.0047 8.2935 8.2935 8.7108 8.7108 8.9380 8.9380 9.7409 9.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5310 0.4992 ( 19776 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3278 -42.3278 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1258 -11.1258 -10.9711 -10.9711 -10.8020 -10.8020 -10.7875 -10.7875 -0.7608 -0.7608 -0.3452 -0.3452 -0.1768 -0.1768 -0.0344 -0.0344 0.0797 0.0797 0.3310 0.3310 0.9892 0.9892 1.1453 1.1453 1.3402 1.3402 1.3773 1.3773 1.6557 1.6557 1.7454 1.7454 8.4674 8.4674 9.3582 9.3582 9.4610 9.4610 9.5448 9.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5310 0.7488 ( 19820 PWs) bands (ev): -72.1220 -72.1220 -42.3276 -42.3276 -42.3276 -42.3276 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9529 -10.9529 -10.8718 -10.8718 -10.8272 -10.8272 -10.7756 -10.7756 -1.0062 -1.0062 -0.5755 -0.5755 -0.5067 -0.5067 -0.4395 -0.4395 0.3628 0.3628 0.5939 0.5939 0.7548 0.7548 1.0941 1.0941 1.2340 1.2340 1.2708 1.2708 1.4902 1.4902 1.5824 1.5824 8.1401 8.1401 8.8344 8.8344 9.1063 9.1063 9.2289 9.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0894-0.0000 ( 19789 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3279 -42.3279 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.4224 -11.4224 -11.0130 -11.0130 -10.9057 -10.9057 -10.7770 -10.7770 -1.0342 -1.0342 -0.6793 -0.6793 -0.6343 -0.6343 0.7204 0.7204 1.0593 1.0593 1.2513 1.2513 1.4095 1.4095 1.6033 1.6033 1.7048 1.7048 1.9442 1.9442 1.9656 1.9656 2.1999 2.1999 7.2266 7.2266 8.0543 8.0543 8.1426 8.1426 8.5426 8.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0894 0.2496 ( 19781 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3278 -42.3278 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.3613 -11.3613 -10.9755 -10.9755 -10.8760 -10.8760 -10.7723 -10.7723 -0.9462 -0.9462 -0.5850 -0.5850 -0.5508 -0.5508 0.5090 0.5090 0.7979 0.7979 1.0614 1.0614 1.1596 1.1596 1.3279 1.3279 1.5953 1.5953 1.7490 1.7490 1.8428 1.8428 2.0900 2.0900 7.7281 7.7281 8.5260 8.5260 8.6594 8.6594 8.9810 8.9810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0894 0.4992 ( 19772 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.2016 -11.2016 -10.8876 -10.8876 -10.8098 -10.8098 -10.7796 -10.7796 -0.8053 -0.8053 -0.4126 -0.4126 -0.3731 -0.3731 -0.0132 -0.0132 0.2754 0.2754 0.4146 0.4146 0.6966 0.6966 1.2408 1.2408 1.3939 1.3939 1.4878 1.4878 1.6139 1.6139 1.9035 1.9035 8.3687 8.3687 8.8333 8.8333 9.2465 9.2465 9.6930 9.6931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0894 0.7488 ( 19790 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -11.0078 -11.0078 -10.8586 -10.8586 -10.7994 -10.7994 -10.7588 -10.7588 -0.9192 -0.9192 -0.4664 -0.4664 -0.4398 -0.4398 -0.3351 -0.3351 0.1619 0.1619 0.4034 0.4034 0.5509 0.5509 1.0501 1.0501 1.1762 1.1762 1.2710 1.2710 1.4983 1.4983 1.7403 1.7403 8.3418 8.3418 9.1956 9.1956 9.2462 9.2462 9.7323 9.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3549-0.0000 ( 19744 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3280 -42.3280 -39.0770 -39.0770 -38.7896 -38.7896 -38.7873 -38.7873 -11.3445 -11.3445 -11.0372 -11.0372 -10.9865 -10.9865 -10.7654 -10.7654 -0.7745 -0.7745 -0.4843 -0.4843 -0.2940 -0.2940 0.3238 0.3238 0.8903 0.8903 1.1321 1.1321 1.4404 1.4404 1.4461 1.4461 1.6464 1.6464 1.7532 1.7532 1.7763 1.7763 2.1068 2.1068 7.8193 7.8193 8.4171 8.4171 8.6522 8.6522 8.7015 8.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3549 0.2496 ( 19800 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3279 -42.3279 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.2857 -11.2857 -11.0037 -11.0037 -10.9527 -10.9527 -10.7562 -10.7562 -0.7342 -0.7342 -0.3896 -0.3896 -0.2281 -0.2281 0.2277 0.2277 0.6684 0.6684 0.9239 0.9239 1.0257 1.0257 1.1750 1.1750 1.5065 1.5065 1.7279 1.7279 1.8483 1.8483 1.9263 1.9263 8.1980 8.1980 9.0014 9.0014 9.1207 9.1207 9.1271 9.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3549 0.4992 ( 19785 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3278 -42.3278 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1337 -11.1337 -10.9264 -10.9264 -10.8760 -10.8760 -10.7502 -10.7502 -0.7722 -0.7722 -0.3394 -0.3394 -0.2568 -0.2568 0.0535 0.0535 0.1104 0.1104 0.5190 0.5190 0.7375 0.7375 0.9932 0.9932 1.2683 1.2683 1.4955 1.4955 1.7388 1.7388 1.8138 1.8138 8.3304 8.3304 9.3244 9.3244 9.3383 9.3383 9.6424 9.6424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3549 0.7488 ( 19782 PWs) bands (ev): -72.1220 -72.1220 -42.3276 -42.3276 -42.3276 -42.3276 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9549 -10.9549 -10.8621 -10.8621 -10.8368 -10.8368 -10.7737 -10.7737 -1.0252 -1.0252 -0.6034 -0.6034 -0.5094 -0.5094 -0.3811 -0.3811 0.4542 0.4542 0.6345 0.6345 0.6921 0.6921 0.9507 0.9507 1.1563 1.1563 1.3406 1.3406 1.5318 1.5318 1.6078 1.6078 8.1545 8.1545 9.1369 9.1369 9.2966 9.2966 9.4148 9.4149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4416 0.0000 ( 19767 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3279 -42.3279 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.2987 -11.2987 -11.0834 -11.0834 -10.9438 -10.9438 -10.8171 -10.8171 -0.7691 -0.7691 -0.3135 -0.3135 -0.0977 -0.0977 0.3740 0.3740 0.7277 0.7277 1.1005 1.1005 1.3044 1.3044 1.3764 1.3764 1.5290 1.5290 1.6414 1.6414 1.8871 1.8871 2.0213 2.0213 8.0347 8.0347 8.6373 8.6373 8.7074 8.7074 9.1918 9.1919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4416 0.2496 ( 19770 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3278 -42.3278 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.2448 -11.2448 -11.0458 -11.0458 -10.9165 -10.9165 -10.7981 -10.7981 -0.7429 -0.7429 -0.3116 -0.3116 -0.1218 -0.1218 0.3052 0.3052 0.4491 0.4491 0.8587 0.8587 1.2641 1.2641 1.3012 1.3012 1.4129 1.4129 1.5419 1.5419 1.6771 1.6771 2.0043 2.0043 8.3788 8.3788 8.8589 8.8589 9.1922 9.1922 9.7696 9.7696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4416 0.4992 ( 19781 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1091 -11.1091 -10.9589 -10.9589 -10.8566 -10.8566 -10.7625 -10.7625 -0.8555 -0.8555 -0.4628 -0.4628 -0.3632 -0.3632 -0.2228 -0.2228 0.3067 0.3067 0.7631 0.7631 1.0220 1.0220 1.0859 1.0859 1.3465 1.3465 1.4202 1.4202 1.6418 1.6418 1.9503 1.9503 8.1982 8.1982 8.6715 8.6715 9.0526 9.0526 9.3563 9.3563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4416 0.7488 ( 19779 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9636 -10.9636 -10.9012 -10.9012 -10.8089 -10.8089 -10.7490 -10.7490 -1.1553 -1.1553 -0.7306 -0.7306 -0.6728 -0.6728 -0.6159 -0.6159 0.5254 0.5254 0.7946 0.7946 0.9853 0.9853 1.0888 1.0888 1.2363 1.2363 1.4473 1.4473 1.6887 1.6887 1.7931 1.7931 7.7226 7.7226 8.4983 8.4983 8.6054 8.6054 8.7847 8.7847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1761-0.0000 ( 19794 PWs) bands (ev): -72.1220 -72.1220 -42.3282 -42.3282 -42.3278 -42.3278 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.3972 -11.3972 -10.9889 -10.9889 -10.9106 -10.9106 -10.8308 -10.8308 -0.9836 -0.9836 -0.6448 -0.6448 -0.5153 -0.5153 0.8892 0.8892 1.1088 1.1088 1.2164 1.2164 1.3344 1.3344 1.3835 1.3835 1.7393 1.7393 1.7497 1.7497 1.9328 1.9328 2.0884 2.0884 7.4438 7.4438 8.2103 8.2103 8.4792 8.4792 8.7205 8.7205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1761 0.2496 ( 19778 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3277 -42.3277 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.3392 -11.3392 -10.9557 -10.9557 -10.8782 -10.8782 -10.8189 -10.8189 -0.9233 -0.9233 -0.5927 -0.5927 -0.4841 -0.4841 0.6263 0.6263 0.8304 0.8304 0.9597 0.9597 1.1922 1.1922 1.3382 1.3382 1.5450 1.5450 1.5772 1.5772 1.8279 1.8279 2.1210 2.1210 7.8067 7.8067 8.4229 8.4229 8.9601 8.9601 8.9827 8.9827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1761 0.4992 ( 19772 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1894 -11.1894 -10.8875 -10.8875 -10.8036 -10.8036 -10.7989 -10.7989 -0.8985 -0.8985 -0.5349 -0.5349 -0.5105 -0.5105 -0.0784 -0.0784 0.4740 0.4740 0.5560 0.5560 0.8227 0.8227 1.2704 1.2704 1.3254 1.3254 1.4872 1.4872 1.7354 1.7354 2.0711 2.0711 8.1627 8.1627 8.2607 8.2607 8.8528 8.8528 9.1492 9.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1761 0.7488 ( 19777 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -11.0140 -11.0140 -10.8909 -10.8909 -10.7734 -10.7734 -10.7416 -10.7416 -1.0785 -1.0785 -0.6465 -0.6465 -0.6261 -0.6261 -0.5922 -0.5922 0.4849 0.4849 0.5171 0.5171 0.8412 0.8412 1.0370 1.0370 1.1803 1.1803 1.4620 1.4620 1.7154 1.7154 1.9301 1.9301 7.8995 7.8995 8.3518 8.3518 8.7974 8.7974 9.0566 9.0566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1787 0.0000 ( 19784 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3280 -42.3280 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.3317 -11.3317 -11.1164 -11.1164 -10.8735 -10.8735 -10.8119 -10.8119 -0.8616 -0.8616 -0.4988 -0.4988 -0.0730 -0.0730 0.4283 0.4283 0.8242 0.8242 0.8794 0.8794 1.1858 1.1858 1.4731 1.4731 1.6689 1.6689 1.8234 1.8234 2.0018 2.0018 2.1387 2.1387 7.8519 7.8519 8.1476 8.1476 8.3733 8.3733 9.0565 9.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1787 0.2496 ( 19754 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3279 -42.3279 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.2741 -11.2741 -11.0742 -11.0742 -10.8502 -10.8502 -10.7998 -10.7998 -0.7908 -0.7908 -0.4100 -0.4100 -0.0464 -0.0464 0.3332 0.3332 0.4678 0.4678 0.6750 0.6750 1.2533 1.2533 1.3522 1.3522 1.4226 1.4226 1.5176 1.5176 1.9000 1.9000 2.0047 2.0047 8.2935 8.2935 8.7108 8.7108 8.9380 8.9380 9.7409 9.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1787 0.4992 ( 19776 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3278 -42.3278 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1258 -11.1258 -10.9711 -10.9711 -10.8020 -10.8020 -10.7875 -10.7875 -0.7608 -0.7608 -0.3452 -0.3452 -0.1768 -0.1768 -0.0344 -0.0344 0.0797 0.0797 0.3310 0.3310 0.9892 0.9892 1.1453 1.1453 1.3402 1.3402 1.3773 1.3773 1.6557 1.6557 1.7454 1.7454 8.4674 8.4674 9.3582 9.3582 9.4609 9.4609 9.5448 9.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1787 0.7488 ( 19820 PWs) bands (ev): -72.1220 -72.1220 -42.3276 -42.3276 -42.3276 -42.3276 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9529 -10.9529 -10.8718 -10.8718 -10.8272 -10.8272 -10.7756 -10.7756 -1.0062 -1.0062 -0.5755 -0.5755 -0.5067 -0.5067 -0.4395 -0.4395 0.3628 0.3628 0.5939 0.5939 0.7548 0.7548 1.0941 1.0941 1.2340 1.2340 1.2708 1.2708 1.4902 1.4902 1.5824 1.5824 8.1401 8.1401 8.8344 8.8344 9.1063 9.1063 9.2289 9.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0868 0.0000 ( 19767 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3279 -42.3279 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.2987 -11.2987 -11.0834 -11.0834 -10.9438 -10.9438 -10.8171 -10.8171 -0.7691 -0.7691 -0.3135 -0.3135 -0.0977 -0.0977 0.3740 0.3740 0.7277 0.7277 1.1005 1.1005 1.3044 1.3044 1.3764 1.3764 1.5290 1.5290 1.6414 1.6414 1.8871 1.8871 2.0213 2.0213 8.0347 8.0347 8.6373 8.6373 8.7074 8.7074 9.1919 9.1919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0868 0.2496 ( 19770 PWs) bands (ev): -72.1220 -72.1220 -42.3280 -42.3280 -42.3278 -42.3278 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.2448 -11.2448 -11.0458 -11.0458 -10.9165 -10.9165 -10.7981 -10.7981 -0.7429 -0.7429 -0.3116 -0.3116 -0.1218 -0.1218 0.3052 0.3052 0.4491 0.4491 0.8587 0.8587 1.2641 1.2641 1.3012 1.3012 1.4129 1.4129 1.5419 1.5419 1.6771 1.6771 2.0043 2.0043 8.3788 8.3788 8.8589 8.8589 9.1922 9.1922 9.7696 9.7696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0868 0.4992 ( 19781 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.1091 -11.1091 -10.9589 -10.9589 -10.8566 -10.8566 -10.7625 -10.7625 -0.8555 -0.8555 -0.4628 -0.4628 -0.3632 -0.3632 -0.2228 -0.2228 0.3067 0.3067 0.7631 0.7631 1.0220 1.0220 1.0859 1.0859 1.3465 1.3465 1.4202 1.4202 1.6418 1.6418 1.9503 1.9503 8.1982 8.1982 8.6715 8.6715 9.0526 9.0526 9.3563 9.3563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0868 0.7488 ( 19779 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9636 -10.9636 -10.9012 -10.9012 -10.8089 -10.8089 -10.7490 -10.7490 -1.1553 -1.1553 -0.7306 -0.7306 -0.6728 -0.6728 -0.6159 -0.6159 0.5254 0.5254 0.7946 0.7946 0.9853 0.9853 1.0888 1.0888 1.2363 1.2363 1.4473 1.4473 1.6887 1.6887 1.7931 1.7931 7.7226 7.7226 8.4983 8.4983 8.6054 8.6054 8.7847 8.7847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7097 0.0000 ( 19794 PWs) bands (ev): -72.1220 -72.1220 -42.3282 -42.3282 -42.3278 -42.3278 -39.0770 -39.0770 -38.7896 -38.7896 -38.7874 -38.7874 -11.2377 -11.2377 -11.1160 -11.1160 -10.9101 -10.9101 -10.8883 -10.8883 -0.6783 -0.6783 -0.2103 -0.2103 0.1740 0.1740 0.3647 0.3647 0.5936 0.5936 0.8696 0.8696 1.2848 1.2848 1.3260 1.3260 1.5977 1.5977 1.6442 1.6442 1.7096 1.7096 1.9289 1.9289 8.1221 8.1221 9.0610 9.0610 9.2440 9.2440 9.5198 9.5198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7097 0.2496 ( 19770 PWs) bands (ev): -72.1220 -72.1220 -42.3281 -42.3281 -42.3277 -42.3277 -39.0771 -39.0771 -38.7896 -38.7896 -38.7876 -38.7876 -11.1876 -11.1876 -11.0844 -11.0844 -10.8775 -10.8775 -10.8626 -10.8626 -0.6970 -0.6970 -0.2812 -0.2812 0.0392 0.0392 0.1222 0.1222 0.5626 0.5626 0.7303 0.7303 1.3073 1.3073 1.3602 1.3602 1.4732 1.4732 1.5359 1.5359 1.6961 1.6961 1.7496 1.7496 8.4418 8.4418 9.1104 9.1104 9.4822 9.4822 9.7788 9.7788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7097 0.4992 ( 19754 PWs) bands (ev): -72.1220 -72.1220 -42.3279 -42.3279 -42.3276 -42.3276 -39.0773 -39.0773 -38.7895 -38.7895 -38.7880 -38.7880 -11.0654 -11.0654 -11.0113 -11.0113 -10.8092 -10.8092 -10.8022 -10.8022 -0.9089 -0.9089 -0.5341 -0.5341 -0.4629 -0.4629 -0.4309 -0.4309 0.6966 0.6966 0.7283 0.7283 1.0928 1.0928 1.1047 1.1047 1.4559 1.4559 1.5359 1.5359 1.7746 1.7746 1.8585 1.8585 8.0196 8.0196 8.4495 8.4495 8.7571 8.7571 8.9090 8.9090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7097 0.7488 ( 19762 PWs) bands (ev): -72.1220 -72.1220 -42.3278 -42.3278 -42.3275 -42.3275 -39.0775 -39.0775 -38.7895 -38.7895 -38.7883 -38.7883 -10.9507 -10.9507 -10.9505 -10.9505 -10.7772 -10.7772 -10.7395 -10.7395 -1.2666 -1.2666 -0.8452 -0.8452 -0.8077 -0.8077 -0.7743 -0.7743 0.7739 0.7739 0.7826 0.7826 1.0552 1.0552 1.0575 1.0575 1.5376 1.5376 1.6110 1.6110 1.8755 1.8755 1.9553 1.9553 7.3823 7.3823 7.9289 7.9289 8.2600 8.2600 8.3784 8.3784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9074 ev ! total energy = -276.53245706 Ry Harris-Foulkes estimate = -276.53245706 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.24678870 Ry hartree contribution = 88.59339291 Ry xc contribution = -59.86320439 Ry ewald contribution = -144.01585688 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li2MgBr4.save init_run : 4.99s CPU 5.23s WALL ( 1 calls) electrons : 120.51s CPU 123.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.70s CPU 4.82s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 103.02s CPU 105.35s WALL ( 9 calls) sum_band : 17.12s CPU 17.22s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 0.22s CPU 0.24s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.42s WALL ( 760 calls) cegterg : 100.23s CPU 100.81s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.22s WALL ( 360 calls) addusdens : 0.26s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 83.64s CPU 84.17s WALL ( 1365 calls) s_psi : 1.90s CPU 1.81s WALL ( 1365 calls) g_psi : 0.23s CPU 0.21s WALL ( 965 calls) cdiaghg : 6.56s CPU 6.61s WALL ( 1285 calls) cegterg:over : 3.36s CPU 3.42s WALL ( 965 calls) cegterg:upda : 3.29s CPU 3.32s WALL ( 965 calls) cegterg:last : 1.19s CPU 1.22s WALL ( 360 calls) cdiaghg:chol : 0.40s CPU 0.40s WALL ( 1285 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 1285 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 79.14s CPU 79.66s WALL ( 1365 calls) h_psi:vnl : 4.15s CPU 4.18s WALL ( 1365 calls) add_vuspsi : 1.68s CPU 1.74s WALL ( 1365 calls) General routines calbec : 3.24s CPU 3.24s WALL ( 1725 calls) fft : 0.11s CPU 0.12s WALL ( 173 calls) fftw : 88.59s CPU 89.17s WALL ( 241140 calls) Parallel routines fft_scatter : 22.25s CPU 22.24s WALL ( 241313 calls) PWSCF : 2m12.02s CPU 2m19.54s WALL This run was terminated on: 15:59:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=