Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 0 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 Be.rel-pbe-s-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 148 70 20 8374 2712 416 Max 149 71 21 8380 2746 418 Sum 5353 2533 727 301543 98089 15017 bravais-lattice index = 14 lattice parameter (alat) = 8.9951 a.u. unit-cell volume = 694.5530 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 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)= 8.995096 celldm(2)= 0.953782 celldm(3)= 1.219958 celldm(4)= 0.572146 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.953782 0.000000 ) a(3) = ( 0.000000 0.697994 1.000551 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.048458 -0.731415 ) b(3) = ( 0.000000 0.000000 0.999449 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Be 4.00 9.01220 Be( 1.00) N 5.00 14.00670 N( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.3489970 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5002754 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3489970 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5002754 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1998899), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3997798), wk = 0.0133333 k( 4) = ( 0.0000000 0.1747430 -0.1219024), wk = 0.0133333 k( 5) = ( 0.0000000 0.1747430 0.0779875), wk = 0.0133333 k( 6) = ( 0.0000000 0.1747430 0.2778774), wk = 0.0133333 k( 7) = ( 0.0000000 0.1747430 -0.5216822), wk = 0.0133333 k( 8) = ( 0.0000000 0.1747430 -0.3217923), wk = 0.0133333 k( 9) = ( 0.0000000 0.3494860 -0.2438048), wk = 0.0133333 k( 10) = ( 0.0000000 0.3494860 -0.0439150), wk = 0.0133333 k( 11) = ( 0.0000000 0.3494860 0.1559749), wk = 0.0133333 k( 12) = ( 0.0000000 0.3494860 -0.6435846), wk = 0.0133333 k( 13) = ( 0.0000000 0.3494860 -0.4436947), wk = 0.0133333 k( 14) = ( 0.0000000 -0.5242291 0.3657073), wk = 0.0066667 k( 15) = ( 0.0000000 -0.5242291 0.5655972), wk = 0.0133333 k( 16) = ( 0.0000000 -0.5242291 0.7654871), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0000000 0.1998899), wk = 0.0266667 k( 19) = ( 0.2000000 -0.0000000 0.3997798), wk = 0.0266667 k( 20) = ( 0.2000000 0.1747430 -0.1219024), wk = 0.0266667 k( 21) = ( 0.2000000 0.1747430 0.0779875), wk = 0.0266667 k( 22) = ( 0.2000000 0.1747430 0.2778774), wk = 0.0266667 k( 23) = ( 0.2000000 0.1747430 -0.5216822), wk = 0.0266667 k( 24) = ( 0.2000000 0.1747430 -0.3217923), wk = 0.0266667 k( 25) = ( 0.2000000 0.3494860 -0.2438048), wk = 0.0266667 k( 26) = ( 0.2000000 0.3494860 -0.0439150), wk = 0.0266667 k( 27) = ( 0.2000000 0.3494860 0.1559749), wk = 0.0266667 k( 28) = ( 0.2000000 0.3494860 -0.6435846), wk = 0.0266667 k( 29) = ( 0.2000000 0.3494860 -0.4436947), wk = 0.0266667 k( 30) = ( 0.2000000 -0.5242291 0.3657073), wk = 0.0133333 k( 31) = ( 0.2000000 -0.5242291 0.5655972), wk = 0.0266667 k( 32) = ( 0.2000000 -0.5242291 0.7654871), wk = 0.0266667 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 -0.0000000 0.1998899), wk = 0.0266667 k( 35) = ( 0.4000000 -0.0000000 0.3997798), wk = 0.0266667 k( 36) = ( 0.4000000 0.1747430 -0.1219024), wk = 0.0266667 k( 37) = ( 0.4000000 0.1747430 0.0779875), wk = 0.0266667 k( 38) = ( 0.4000000 0.1747430 0.2778774), wk = 0.0266667 k( 39) = ( 0.4000000 0.1747430 -0.5216822), wk = 0.0266667 k( 40) = ( 0.4000000 0.1747430 -0.3217923), wk = 0.0266667 k( 41) = ( 0.4000000 0.3494860 -0.2438048), wk = 0.0266667 k( 42) = ( 0.4000000 0.3494860 -0.0439150), wk = 0.0266667 k( 43) = ( 0.4000000 0.3494860 0.1559749), wk = 0.0266667 k( 44) = ( 0.4000000 0.3494860 -0.6435846), wk = 0.0266667 k( 45) = ( 0.4000000 0.3494860 -0.4436947), wk = 0.0266667 k( 46) = ( 0.4000000 -0.5242291 0.3657073), wk = 0.0133333 k( 47) = ( 0.4000000 -0.5242291 0.5655972), wk = 0.0266667 k( 48) = ( 0.4000000 -0.5242291 0.7654871), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0133333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0133333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0133333 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0133333 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0133333 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0133333 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0133333 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0133333 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0066667 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0133333 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0266667 k( 19) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0266667 k( 20) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0266667 k( 21) = ( 0.2000000 0.1666667 0.2000000), wk = 0.0266667 k( 22) = ( 0.2000000 0.1666667 0.4000000), wk = 0.0266667 k( 23) = ( 0.2000000 0.1666667 -0.4000000), wk = 0.0266667 k( 24) = ( 0.2000000 0.1666667 -0.2000000), wk = 0.0266667 k( 25) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0266667 k( 26) = ( 0.2000000 0.3333333 0.2000000), wk = 0.0266667 k( 27) = ( 0.2000000 0.3333333 0.4000000), wk = 0.0266667 k( 28) = ( 0.2000000 0.3333333 -0.4000000), wk = 0.0266667 k( 29) = ( 0.2000000 0.3333333 -0.2000000), wk = 0.0266667 k( 30) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0133333 k( 31) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0266667 k( 32) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0266667 k( 33) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0266667 k( 35) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0266667 k( 36) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 0.1666667 0.2000000), wk = 0.0266667 k( 38) = ( 0.4000000 0.1666667 0.4000000), wk = 0.0266667 k( 39) = ( 0.4000000 0.1666667 -0.4000000), wk = 0.0266667 k( 40) = ( 0.4000000 0.1666667 -0.2000000), wk = 0.0266667 k( 41) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0266667 k( 42) = ( 0.4000000 0.3333333 0.2000000), wk = 0.0266667 k( 43) = ( 0.4000000 0.3333333 0.4000000), wk = 0.0266667 k( 44) = ( 0.4000000 0.3333333 -0.4000000), wk = 0.0266667 k( 45) = ( 0.4000000 0.3333333 -0.2000000), wk = 0.0266667 k( 46) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0133333 k( 47) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0266667 k( 48) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0266667 Dense grid: 301543 G-vectors FFT dimensions: ( 90, 81, 108) Smooth grid: 98089 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 684, 58) NL pseudopotentials 0.88 Mb ( 342, 168) Each V/rho on FFT grid 0.33 Mb ( 21870) Each G-vector array 0.06 Mb ( 8376) G-vector shells 0.06 Mb ( 8010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 684, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 2.67 Mb ( 21870, 8) Initial potential from superposition of free atoms starting charge 47.98092, renormalised to 48.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 18.9 secs total energy = -258.68028675 Ry Harris-Foulkes estimate = -260.50380499 Ry estimated scf accuracy < 2.53429137 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 3.3 total cpu time spent up to now is 31.5 secs total energy = -259.29663040 Ry Harris-Foulkes estimate = -260.62536129 Ry estimated scf accuracy < 2.88616598 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.3 secs total energy = -259.83535549 Ry Harris-Foulkes estimate = -259.83796005 Ry estimated scf accuracy < 0.01247804 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 57.4 secs total energy = -259.84166065 Ry Harris-Foulkes estimate = -259.84356861 Ry estimated scf accuracy < 0.00397883 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 67.8 secs total energy = -259.84203473 Ry Harris-Foulkes estimate = -259.84211523 Ry estimated scf accuracy < 0.00021488 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 3.1 total cpu time spent up to now is 80.4 secs total energy = -259.84208730 Ry Harris-Foulkes estimate = -259.84209258 Ry estimated scf accuracy < 0.00000982 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 91.4 secs total energy = -259.84208977 Ry Harris-Foulkes estimate = -259.84208997 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.4 total cpu time spent up to now is 102.6 secs total energy = -259.84208990 Ry Harris-Foulkes estimate = -259.84208990 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 3.9 total cpu time spent up to now is 117.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12221 PWs) bands (ev): -92.9659 -92.9659 -92.9652 -92.9652 -92.9543 -92.9543 -92.9536 -92.9536 -39.4630 -39.4630 -39.4466 -39.4466 -39.3960 -39.3960 -39.3837 -39.3837 -9.3593 -9.3593 -8.2997 -8.2997 -7.8949 -7.8949 -7.8944 -7.8944 0.1546 0.1546 0.5700 0.5700 0.6282 0.6282 0.8991 0.8991 1.7697 1.7697 2.6595 2.6595 2.8300 2.8300 3.0558 3.0558 3.1374 3.1374 3.9661 3.9661 4.1381 4.1381 4.3207 4.3207 7.2837 7.2837 7.7006 7.7006 8.6757 8.6757 8.8748 8.8748 11.7919 11.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1999 ( 12254 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4616 -39.4616 -39.4485 -39.4485 -39.3946 -39.3946 -39.3847 -39.3847 -9.2802 -9.2802 -8.4442 -8.4442 -7.8797 -7.8797 -7.8614 -7.8614 0.1247 0.1247 0.4534 0.4534 0.8282 0.8282 1.1918 1.1918 1.8163 1.8163 2.4366 2.4366 2.4871 2.4871 2.9259 2.9259 3.4424 3.4424 3.8065 3.8065 3.9467 3.9467 4.0795 4.0795 7.8116 7.8116 8.0907 8.0907 9.0288 9.0288 9.0717 9.0717 11.8830 11.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3998 ( 12289 PWs) bands (ev): -92.9657 -92.9657 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4579 -39.4579 -39.4529 -39.4529 -39.3912 -39.3912 -39.3875 -39.3875 -9.0591 -9.0591 -8.7482 -8.7482 -7.8492 -7.8492 -7.8358 -7.8358 0.1203 0.1203 0.2453 0.2453 1.4327 1.4327 1.8178 1.8178 1.8519 1.8519 2.0548 2.0548 2.1519 2.1519 2.7136 2.7136 3.0430 3.0430 3.2070 3.2070 3.9684 3.9684 4.0877 4.0877 8.8887 8.8887 8.9117 8.9117 9.4253 9.4253 9.7796 9.7796 11.3989 11.3989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1747-0.1219 ( 12240 PWs) bands (ev): -92.9659 -92.9659 -92.9652 -92.9652 -92.9543 -92.9543 -92.9536 -92.9536 -39.4584 -39.4584 -39.4433 -39.4433 -39.3995 -39.3995 -39.3882 -39.3882 -9.3148 -9.3148 -8.3137 -8.3137 -7.9133 -7.9133 -7.8955 -7.8955 0.2229 0.2229 0.4974 0.4974 0.6535 0.6535 0.7769 0.7769 1.4694 1.4694 2.2502 2.2502 2.8539 2.8539 3.0820 3.0820 3.2652 3.2652 4.0527 4.0527 4.0806 4.0806 4.3522 4.3522 7.6979 7.6979 8.4699 8.4699 9.1827 9.1827 9.3279 9.3279 11.8842 12.0824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1747 0.0780 ( 12220 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4586 -39.4586 -39.4430 -39.4430 -39.4000 -39.4000 -39.3878 -39.3878 -9.2864 -9.2864 -8.4424 -8.4424 -7.8743 -7.8743 -7.8439 -7.8439 0.0142 0.0142 0.4763 0.4763 0.7846 0.7846 1.2985 1.2985 1.7008 1.7008 2.4018 2.4018 2.5637 2.5637 2.9434 2.9434 3.3725 3.3725 3.6326 3.6326 4.0392 4.0392 4.1249 4.1249 7.7766 7.7766 8.1047 8.1047 9.1725 9.1725 9.1896 9.1896 11.5771 11.5771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1747 0.2779 ( 12247 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4561 -39.4561 -39.4462 -39.4462 -39.3977 -39.3977 -39.3893 -39.3893 -9.1098 -9.1098 -8.6976 -8.6976 -7.8402 -7.8402 -7.8251 -7.8251 -0.0230 -0.0230 0.3015 0.3015 1.3482 1.3482 1.7190 1.7190 1.8783 1.8783 2.0392 2.0392 2.3551 2.3551 2.9428 2.9428 3.0043 3.0043 3.0983 3.0983 3.8132 3.8132 4.2069 4.2069 8.3439 8.3439 8.6960 8.6960 9.4375 9.4375 9.6411 9.6411 11.3530 11.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1747-0.5217 ( 12287 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4518 -39.4518 -39.4511 -39.4511 -39.3940 -39.3940 -39.3925 -39.3925 -8.9737 -8.9737 -8.8158 -8.8158 -7.8544 -7.8544 -7.8340 -7.8340 0.1230 0.1230 0.1788 0.1788 1.2539 1.2539 1.4316 1.4316 1.7744 1.7744 2.0676 2.0676 2.6115 2.6115 2.7164 2.7164 2.8545 2.8545 3.2558 3.2558 4.0321 4.0321 4.1311 4.1311 8.8671 8.8671 9.7244 9.7244 9.9247 9.9247 10.0632 10.0632 10.7291 10.7291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1747-0.3218 ( 12277 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4557 -39.4557 -39.4469 -39.4469 -39.3964 -39.3964 -39.3905 -39.3905 -9.1992 -9.1992 -8.4881 -8.4881 -7.8863 -7.8863 -7.8831 -7.8831 0.2528 0.2528 0.3496 0.3496 0.8451 0.8451 1.0252 1.0252 1.2145 1.2145 2.1870 2.1870 2.7720 2.7720 2.8191 2.8191 3.5976 3.5976 3.7773 3.7773 3.9302 3.9302 4.1552 4.1552 8.4630 8.4630 9.3161 9.3161 9.7125 9.7125 9.8247 9.8247 11.1268 11.1268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3495-0.2438 ( 12285 PWs) bands (ev): -92.9659 -92.9659 -92.9652 -92.9652 -92.9543 -92.9543 -92.9536 -92.9536 -39.4467 -39.4467 -39.4342 -39.4342 -39.4089 -39.4089 -39.3997 -39.3997 -9.2192 -9.2192 -8.3414 -8.3414 -7.9501 -7.9501 -7.9034 -7.9034 0.2966 0.2966 0.3475 0.3475 0.5402 0.5402 0.7905 0.7905 0.8408 0.8408 2.0998 2.0998 2.5086 2.5086 3.0782 3.0782 3.5284 3.5284 4.0778 4.0778 4.1410 4.1410 4.4742 4.4742 8.7022 8.7022 10.1151 10.1151 10.1858 10.1858 10.3839 10.3839 11.2298 11.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3495-0.0439 ( 12261 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4478 -39.4478 -39.4321 -39.4321 -39.4111 -39.4111 -39.3984 -39.3984 -9.2134 -9.2134 -8.4828 -8.4828 -7.8735 -7.8735 -7.8508 -7.8508 0.0392 0.0392 0.3324 0.3324 0.7771 0.7771 1.2296 1.2296 1.2474 1.2474 2.2708 2.2708 2.5091 2.5091 2.6228 2.6228 3.5543 3.5543 3.6490 3.6490 4.0092 4.0092 4.2917 4.2917 8.4767 8.4767 9.4289 9.4289 9.8829 9.8829 9.9068 9.9068 11.9147 11.9147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3495 0.1560 ( 12274 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4465 -39.4465 -39.4343 -39.4343 -39.4098 -39.4098 -39.3989 -39.3989 -9.0819 -9.0819 -8.7198 -8.7198 -7.8300 -7.8300 -7.8084 -7.8084 -0.0543 -0.0543 0.2604 0.2604 1.2671 1.2671 1.6349 1.6349 1.6377 1.6377 2.0181 2.0181 2.2159 2.2159 2.9389 2.9389 3.0309 3.0309 3.2885 3.2885 3.7342 3.7342 4.1362 4.1362 9.0072 9.0072 9.0080 9.0080 9.7568 9.7568 9.9721 9.9721 11.4511 11.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3495-0.6436 ( 12259 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4432 -39.4432 -39.4389 -39.4389 -39.4062 -39.4062 -39.4012 -39.4012 -8.9419 -8.9419 -8.8340 -8.8340 -7.8467 -7.8467 -7.8220 -7.8220 -0.0050 -0.0050 0.1461 0.1461 1.1416 1.1416 1.3838 1.3838 1.7212 1.7212 1.9771 1.9771 2.4903 2.4903 2.6365 2.6365 2.9331 2.9331 3.4252 3.4252 3.9558 3.9558 4.2422 4.2422 8.9651 8.9651 9.9844 9.9844 10.1332 10.1332 10.3093 10.3093 11.2305 11.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3495-0.4437 ( 12283 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4435 -39.4435 -39.4387 -39.4387 -39.4048 -39.4048 -39.4025 -39.4025 -9.1182 -9.1182 -8.5273 -8.5273 -7.8934 -7.8934 -7.8897 -7.8897 0.1875 0.1875 0.2255 0.2255 0.7270 0.7270 0.8335 0.8335 1.0764 1.0764 2.1855 2.1855 2.4157 2.4157 2.9384 2.9384 3.6229 3.6229 3.7298 3.7298 4.0590 4.0590 4.3897 4.3897 9.1511 9.1511 10.3946 10.3946 10.4476 10.4476 10.7887 10.7887 10.9397 10.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5242 0.3657 ( 12282 PWs) bands (ev): -92.9659 -92.9659 -92.9652 -92.9652 -92.9543 -92.9543 -92.9536 -92.9536 -39.4378 -39.4378 -39.4226 -39.4226 -39.4206 -39.4206 -39.4086 -39.4086 -9.1671 -9.1671 -8.3551 -8.3551 -7.9680 -7.9680 -7.9115 -7.9115 0.3286 0.3286 0.3459 0.3459 0.3910 0.3910 0.4983 0.4983 0.8915 0.8915 2.1084 2.1084 2.3146 2.3146 3.0496 3.0496 3.6381 3.6381 4.1538 4.1538 4.1657 4.1657 4.5540 4.5540 9.3941 9.3941 10.6106 10.6106 10.7410 10.7410 11.1427 11.1427 11.4415 11.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5242 0.5656 ( 12287 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4370 -39.4370 -39.4265 -39.4265 -39.4170 -39.4170 -39.4091 -39.4091 -9.1262 -9.1262 -8.5240 -8.5240 -7.8856 -7.8856 -7.8749 -7.8749 0.0956 0.0956 0.1496 0.1496 0.8202 0.8202 0.8650 0.8650 1.1529 1.1529 2.1632 2.1632 2.3290 2.3290 2.7351 2.7351 3.6211 3.6211 3.6989 3.6989 4.0899 4.0899 4.4537 4.4537 9.1972 9.1972 10.4683 10.4683 10.7450 10.7450 10.8347 10.8347 11.2393 11.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5242 0.7655 ( 12293 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4346 -39.4346 -39.4309 -39.4309 -39.4134 -39.4134 -39.4107 -39.4107 -8.9999 -8.9999 -8.7882 -8.7882 -7.8309 -7.8309 -7.8075 -7.8075 0.0617 0.0617 0.0819 0.0819 1.2703 1.2703 1.3179 1.3179 1.6672 1.6672 1.9275 1.9275 2.3669 2.3669 2.6154 2.6154 3.0402 3.0402 3.4175 3.4175 3.8831 3.8831 4.0982 4.0982 9.3393 9.3393 9.9603 9.9603 10.1570 10.1570 10.3047 10.3047 11.7841 11.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12255 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4614 -39.4614 -39.4482 -39.4482 -39.3948 -39.3948 -39.3849 -39.3849 -9.2722 -9.2722 -8.4141 -8.4141 -7.8959 -7.8959 -7.8899 -7.8899 0.1267 0.1267 0.2354 0.2354 0.7392 0.7392 1.3161 1.3161 1.8639 1.8639 2.3459 2.3459 2.5632 2.5632 3.2578 3.2578 3.4460 3.4460 3.6661 3.6661 3.9985 3.9985 4.2525 4.2525 7.5690 7.5690 8.0503 8.0503 8.7624 8.7624 9.1224 9.1224 12.1995 12.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1999 ( 12258 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9541 -92.9541 -92.9537 -92.9537 -39.4603 -39.4603 -39.4496 -39.4496 -39.3937 -39.3937 -39.3857 -39.3857 -9.1984 -9.1984 -8.4937 -8.4937 -7.9463 -7.9463 -7.8520 -7.8520 0.1094 0.1094 0.2524 0.2524 0.8043 0.8043 1.4778 1.4778 1.9350 1.9350 2.1176 2.1176 2.6694 2.6694 2.9945 2.9945 3.2239 3.2239 3.7750 3.7750 3.8809 3.8809 4.1974 4.1974 7.9598 7.9598 8.1909 8.1909 9.0118 9.0118 9.6576 9.6576 12.2010 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.3998 ( 12259 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4572 -39.4572 -39.4531 -39.4531 -39.3910 -39.3910 -39.3880 -39.3880 -8.9951 -8.9951 -8.7228 -8.7228 -7.9277 -7.9277 -7.8735 -7.8735 0.0896 0.0896 0.1501 0.1501 1.2798 1.2798 1.6354 1.6354 1.9933 1.9933 2.0984 2.0984 2.4168 2.4168 2.5582 2.5582 3.1068 3.1068 3.3361 3.3361 3.9838 3.9838 4.2082 4.2082 8.6058 8.6058 8.7030 8.7030 9.9153 9.9153 10.3140 10.3140 11.5814 11.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1747-0.1219 ( 12258 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4569 -39.4569 -39.4447 -39.4447 -39.3984 -39.3984 -39.3893 -39.3893 -9.2307 -9.2307 -8.4179 -8.4179 -7.9081 -7.9081 -7.8987 -7.8987 0.0230 0.0230 0.1890 0.1890 0.6518 0.6518 1.2472 1.2472 1.7638 1.7638 2.2180 2.2180 2.3210 2.3210 3.3471 3.3471 3.4315 3.4315 3.7821 3.7821 4.1343 4.1343 4.3387 4.3387 7.9344 7.9344 8.7094 8.7094 9.2987 9.2987 9.4993 9.4993 11.9097 11.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1747 0.0780 ( 12249 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9541 -92.9541 -92.9537 -92.9537 -39.4571 -39.4571 -39.4445 -39.4445 -39.3989 -39.3989 -39.3890 -39.3890 -9.2037 -9.2037 -8.4913 -8.4913 -7.9387 -7.9387 -7.8399 -7.8399 0.0507 0.0507 0.3537 0.3537 0.7487 0.7487 1.3629 1.3629 1.8043 1.8043 2.2058 2.2058 2.5462 2.5462 3.1248 3.1248 3.2821 3.2821 3.7958 3.7958 3.8375 3.8375 4.0997 4.0997 8.0628 8.0628 8.2894 8.2894 9.0106 9.0106 9.6765 9.6765 11.9688 11.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1747 0.2779 ( 12256 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4550 -39.4550 -39.4470 -39.4470 -39.3971 -39.3971 -39.3903 -39.3903 -9.0402 -9.0402 -8.6807 -8.6807 -7.9199 -7.9199 -7.8613 -7.8613 0.0089 0.0089 0.2596 0.2596 1.2437 1.2437 1.4457 1.4457 1.8407 1.8407 2.1808 2.1808 2.4466 2.4466 2.8804 2.8804 3.0071 3.0071 3.4267 3.4267 3.8268 3.8268 4.2034 4.2034 8.2912 8.2912 8.7986 8.7986 9.3557 9.3557 10.2888 10.2888 11.6470 11.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1747-0.5217 ( 12279 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4515 -39.4515 -39.4509 -39.4509 -39.3941 -39.3941 -39.3929 -39.3929 -8.9189 -8.9189 -8.7784 -8.7784 -7.9258 -7.9258 -7.8780 -7.8780 -0.1327 -0.1327 0.2833 0.2833 1.0163 1.0163 1.4706 1.4706 1.9488 1.9488 2.0865 2.0865 2.3628 2.3628 2.6988 2.6988 3.3292 3.3292 3.3595 3.3595 4.0844 4.0844 4.1638 4.1638 8.6890 8.6890 9.3271 9.3271 10.3511 10.3511 10.5887 10.5887 10.9234 10.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1747-0.3218 ( 12249 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9541 -92.9541 -92.9537 -92.9537 -39.4547 -39.4547 -39.4475 -39.4475 -39.3960 -39.3960 -39.3912 -39.3912 -9.1238 -9.1238 -8.5204 -8.5204 -7.9600 -7.9600 -7.8685 -7.8685 -0.0684 -0.0684 0.2054 0.2054 0.6441 0.6441 1.3752 1.3752 1.7414 1.7414 2.0566 2.0566 2.3956 2.3956 3.1447 3.1447 3.4546 3.4546 3.8628 3.8628 3.9645 3.9645 4.2962 4.2962 8.4648 8.4648 9.1542 9.1542 9.9757 9.9757 10.2681 10.2681 11.1156 11.1156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3495-0.2438 ( 12282 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4454 -39.4454 -39.4352 -39.4352 -39.4082 -39.4082 -39.4007 -39.4007 -9.1421 -9.1421 -8.4274 -8.4274 -7.9410 -7.9410 -7.9091 -7.9091 -0.1963 -0.1963 0.0630 0.0630 0.3420 0.3420 1.1979 1.1979 1.6478 1.6478 1.7329 1.7329 2.4336 2.4336 3.4863 3.4863 3.6966 3.6966 3.8810 3.8810 4.1437 4.1437 4.4854 4.4854 8.8363 8.8363 10.0569 10.0569 10.2688 10.2688 10.5815 10.5815 11.2438 11.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3495-0.0439 ( 12273 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9542 -92.9542 -92.9537 -92.9537 -39.4463 -39.4463 -39.4336 -39.4336 -39.4099 -39.4099 -39.3996 -39.3996 -9.1357 -9.1357 -8.5142 -8.5142 -7.9452 -7.9452 -7.8449 -7.8449 -0.1475 -0.1475 0.4018 0.4018 0.6147 0.6147 1.0348 1.0348 1.7218 1.7218 1.9310 1.9310 2.5610 2.5610 3.0217 3.0217 3.3747 3.3747 3.7790 3.7790 4.0609 4.0609 4.2354 4.2354 8.7403 8.7403 9.5830 9.5830 9.8171 9.8171 10.1131 10.1131 12.1122 12.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3495 0.1560 ( 12253 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4452 -39.4452 -39.4352 -39.4352 -39.4089 -39.4089 -39.4001 -39.4001 -9.0139 -9.0139 -8.6970 -8.6970 -7.9087 -7.9087 -7.8503 -7.8503 0.0405 0.0405 0.2199 0.2199 1.0136 1.0136 1.3071 1.3071 1.7030 1.7030 2.2645 2.2645 2.3026 2.3026 2.8050 2.8050 3.1925 3.1925 3.3240 3.3240 3.8444 3.8444 4.1802 4.1802 9.0834 9.0834 9.2532 9.2532 9.5880 9.5880 10.3977 10.3977 11.8554 11.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3495-0.6436 ( 12254 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4424 -39.4424 -39.4388 -39.4388 -39.4061 -39.4061 -39.4020 -39.4020 -8.8903 -8.8903 -8.7917 -8.7917 -7.9173 -7.9173 -7.8680 -7.8680 -0.2576 -0.2576 0.4143 0.4143 0.8107 0.8107 1.1770 1.1770 1.8229 1.8229 2.0966 2.0966 2.3771 2.3771 2.8558 2.8558 3.1547 3.1547 3.6208 3.6208 3.9868 3.9868 4.2158 4.2158 9.0079 9.0079 9.6798 9.6798 10.2081 10.2081 10.9192 10.9192 11.4764 11.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3495-0.4437 ( 12283 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9542 -92.9542 -92.9537 -92.9537 -39.4427 -39.4427 -39.4387 -39.4387 -39.4050 -39.4050 -39.4031 -39.4031 -9.0495 -9.0495 -8.5449 -8.5449 -7.9671 -7.9671 -7.8748 -7.8748 -0.3070 -0.3070 0.1860 0.1860 0.4172 0.4172 1.1542 1.1542 1.6248 1.6248 1.8371 1.8371 2.5762 2.5762 3.1985 3.1985 3.7238 3.7238 3.8671 3.8671 4.0404 4.0404 4.3686 4.3686 9.1548 9.1548 10.0940 10.0940 10.4721 10.4721 10.9963 10.9963 11.3577 11.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.3657 ( 12298 PWs) bands (ev): -92.9658 -92.9658 -92.9652 -92.9652 -92.9542 -92.9542 -92.9537 -92.9537 -39.4363 -39.4363 -39.4240 -39.4240 -39.4195 -39.4195 -39.4097 -39.4097 -9.0944 -9.0944 -8.4332 -8.4332 -7.9566 -7.9566 -7.9162 -7.9162 -0.2880 -0.2880 -0.0608 -0.0608 0.1972 0.1972 1.1141 1.1141 1.6181 1.6181 1.6706 1.6706 2.4788 2.4788 3.6150 3.6150 3.7019 3.7019 4.0232 4.0232 4.1365 4.1365 4.5404 4.5404 9.3790 9.3790 10.4900 10.4900 10.9551 10.9551 10.9866 10.9866 11.8750 11.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.5656 ( 12271 PWs) bands (ev): -92.9658 -92.9658 -92.9653 -92.9653 -92.9542 -92.9542 -92.9537 -92.9537 -39.4356 -39.4356 -39.4266 -39.4266 -39.4172 -39.4172 -39.4102 -39.4102 -9.0562 -9.0562 -8.5411 -8.5411 -7.9604 -7.9604 -7.8626 -7.8626 -0.3492 -0.3492 0.3047 0.3047 0.4002 0.4002 1.0337 1.0337 1.5671 1.5671 1.8182 1.8182 2.6354 2.6354 3.0566 3.0566 3.7045 3.7045 3.8055 3.8055 4.0496 4.0496 4.3923 4.3923 9.2904 9.2904 10.3053 10.3053 10.7500 10.7500 11.1517 11.1517 11.4262 11.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.7655 ( 12274 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4335 -39.4335 -39.4303 -39.4303 -39.4141 -39.4141 -39.4117 -39.4117 -8.9401 -8.9401 -8.7527 -8.7527 -7.9073 -7.9073 -7.8531 -7.8531 -0.1096 -0.1096 0.3405 0.3405 0.8526 0.8526 1.0844 1.0844 1.9101 1.9101 1.9803 1.9803 2.3187 2.3187 2.9221 2.9221 3.0102 3.0102 3.4459 3.4459 4.0081 4.0081 4.1389 4.1389 9.4862 9.4862 9.9611 9.9611 10.3112 10.3112 10.5185 10.5185 12.0228 12.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12255 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4573 -39.4573 -39.4523 -39.4523 -39.3918 -39.3918 -39.3880 -39.3880 -9.0315 -9.0315 -8.7044 -8.7044 -7.8888 -7.8888 -7.8843 -7.8843 -0.0176 -0.0176 -0.0113 -0.0113 1.2030 1.2030 1.8057 1.8057 1.8440 1.8440 2.0241 2.0241 2.4482 2.4482 2.7351 2.7351 3.5549 3.5549 3.7212 3.7212 3.9186 3.9186 4.1608 4.1608 8.1511 8.1511 8.3340 8.3340 9.2164 9.2164 9.6690 9.6690 12.3269 12.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1999 ( 12251 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4569 -39.4569 -39.4528 -39.4528 -39.3914 -39.3914 -39.3883 -39.3883 -8.9760 -8.9760 -8.6930 -8.6930 -7.9601 -7.9601 -7.9003 -7.9003 -0.0076 -0.0076 0.0711 0.0711 1.0539 1.0539 1.6301 1.6301 1.8044 1.8044 2.0654 2.0654 2.6470 2.6470 3.0362 3.0362 3.2323 3.2323 3.4908 3.4908 4.1189 4.1189 4.1652 4.1652 8.1502 8.1502 8.3411 8.3411 9.7257 9.7257 10.1637 10.1637 12.1999 12.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.3998 ( 12265 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4556 -39.4556 -39.4540 -39.4540 -39.3905 -39.3905 -39.3893 -39.3893 -8.8392 -8.8392 -8.7158 -8.7158 -8.0261 -8.0261 -7.9814 -7.9814 0.0494 0.0494 0.1111 0.1111 1.0685 1.0685 1.3160 1.3160 1.9555 1.9555 2.2061 2.2061 2.4381 2.4381 2.7129 2.7129 3.4194 3.4194 3.5362 3.5362 4.1352 4.1352 4.2511 4.2511 8.3323 8.3323 8.4658 8.4658 10.6874 10.6874 10.8124 10.8124 11.9524 11.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1747-0.1219 ( 12253 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9538 -92.9538 -39.4531 -39.4531 -39.4484 -39.4484 -39.3957 -39.3957 -39.3922 -39.3922 -8.9993 -8.9993 -8.6884 -8.6884 -7.8994 -7.8994 -7.8964 -7.8964 -0.1862 -0.1862 -0.1111 -0.1111 0.8950 0.8950 1.4402 1.4402 1.8415 1.8415 2.1489 2.1489 2.5846 2.5846 3.0152 3.0152 3.4809 3.4809 3.8905 3.8905 4.0524 4.0524 4.2017 4.2017 8.4935 8.4935 8.8114 8.8114 9.7754 9.7754 10.0654 10.0654 12.0473 12.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1747 0.0780 ( 12247 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4531 -39.4531 -39.4483 -39.4483 -39.3958 -39.3958 -39.3921 -39.3921 -8.9787 -8.9787 -8.6920 -8.6920 -7.9534 -7.9534 -7.8914 -7.8914 0.0399 0.0399 0.1724 0.1724 0.9521 0.9521 1.4352 1.4352 1.7134 1.7134 1.9042 1.9042 2.7344 2.7344 3.1332 3.1332 3.3796 3.3796 3.5213 3.5213 3.9864 3.9864 4.0488 4.0488 8.3905 8.3905 8.5922 8.5922 9.5640 9.5640 10.1028 10.1028 12.2344 12.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1747 0.2779 ( 12268 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4523 -39.4523 -39.4492 -39.4492 -39.3953 -39.3953 -39.3927 -39.3927 -8.8652 -8.8652 -8.7049 -8.7049 -8.0146 -8.0146 -7.9648 -7.9648 0.1053 0.1053 0.2287 0.2287 0.9708 0.9708 1.1995 1.1995 1.7946 1.7946 2.1869 2.1869 2.5254 2.5254 2.7513 2.7513 3.4551 3.4551 3.6146 3.6146 3.9913 3.9913 4.1295 4.1295 8.3258 8.3258 8.6274 8.6274 10.1685 10.1685 10.7469 10.7469 11.9606 11.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1747-0.5217 ( 12259 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4508 -39.4508 -39.4506 -39.4506 -39.3942 -39.3942 -39.3937 -39.3937 -8.7942 -8.7942 -8.7280 -8.7280 -8.0264 -8.0264 -7.9906 -7.9906 -0.1625 -0.1625 0.0728 0.0728 0.8973 0.8973 1.1779 1.1779 1.8615 1.8615 2.1586 2.1586 2.6066 2.6066 2.9505 2.9505 3.4599 3.4599 3.7027 3.7027 4.1807 4.1807 4.2097 4.2097 8.5808 8.5808 8.8278 8.8278 10.7981 10.7981 11.0615 11.0615 11.8566 11.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1747-0.3218 ( 12253 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4521 -39.4521 -39.4494 -39.4494 -39.3949 -39.3949 -39.3930 -39.3930 -8.9219 -8.9219 -8.6755 -8.6755 -7.9807 -7.9807 -7.9202 -7.9202 -0.2619 -0.2619 -0.1244 -0.1244 0.7162 0.7162 1.2220 1.2220 1.9280 1.9280 2.2595 2.2595 2.8798 2.8798 3.1247 3.1247 3.3556 3.3556 3.6674 3.6674 4.1997 4.1997 4.3206 4.3206 8.6101 8.6101 8.9089 8.9089 10.6458 10.6458 10.7339 10.7339 11.5513 11.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3495-0.2438 ( 12260 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4420 -39.4420 -39.4380 -39.4380 -39.4062 -39.4062 -39.4033 -39.4033 -8.9326 -8.9326 -8.6578 -8.6578 -7.9237 -7.9237 -7.9140 -7.9140 -0.4684 -0.4684 -0.3599 -0.3599 0.3868 0.3868 0.8714 0.8714 1.9864 1.9864 2.3379 2.3379 2.9411 2.9411 3.4343 3.4343 3.5583 3.5583 4.0523 4.0523 4.1340 4.1340 4.2714 4.2714 9.2550 9.2550 9.7590 9.7590 10.6605 10.6605 11.1364 11.1364 11.4712 11.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3495-0.0439 ( 12269 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4424 -39.4424 -39.4375 -39.4375 -39.4067 -39.4067 -39.4028 -39.4028 -8.9275 -8.9275 -8.6728 -8.6728 -7.9684 -7.9684 -7.9025 -7.9025 -0.2074 -0.2074 0.0283 0.0283 0.6871 0.6871 1.0343 1.0343 1.6303 1.6303 1.9511 1.9511 2.9576 2.9576 3.2829 3.2829 3.4356 3.4356 3.7536 3.7536 3.9661 3.9661 4.1375 4.1375 9.2084 9.2084 9.5645 9.5645 10.3108 10.3108 10.6527 10.6527 11.9360 11.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3495 0.1560 ( 12252 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4419 -39.4419 -39.4380 -39.4380 -39.4065 -39.4065 -39.4031 -39.4031 -8.8455 -8.8455 -8.7024 -8.7024 -8.0093 -8.0093 -7.9608 -7.9608 0.2338 0.2338 0.2964 0.2964 0.6437 0.6437 0.8906 0.8906 1.7725 1.7725 2.0396 2.0396 2.4894 2.4894 2.8198 2.8198 3.4858 3.4858 3.7010 3.7010 3.8931 3.8931 4.0911 4.0911 9.1402 9.1402 9.3320 9.3320 10.3215 10.3215 10.8288 10.8288 12.2021 12.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3495-0.6436 ( 12253 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4407 -39.4407 -39.4393 -39.4393 -39.4056 -39.4056 -39.4039 -39.4039 -8.7755 -8.7755 -8.7267 -8.7267 -8.0188 -8.0188 -7.9834 -7.9834 -0.2466 -0.2466 0.1055 0.1055 0.7414 0.7414 0.9519 0.9519 1.7143 1.7143 2.0787 2.0787 2.7577 2.7577 3.0258 3.0258 3.5155 3.5155 3.8670 3.8670 4.0295 4.0295 4.1141 4.1141 9.1204 9.1204 9.3611 9.3611 10.7529 10.7529 11.3622 11.3622 12.0469 12.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3495-0.4437 ( 12246 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4408 -39.4408 -39.4392 -39.4392 -39.4051 -39.4051 -39.4043 -39.4043 -8.8687 -8.8687 -8.6593 -8.6593 -7.9918 -7.9918 -7.9293 -7.9293 -0.4972 -0.4972 -0.2910 -0.2910 0.4002 0.4002 0.8413 0.8413 1.9015 1.9015 2.3862 2.3862 3.1958 3.1958 3.2214 3.2214 3.6242 3.6242 3.8754 3.8754 4.1821 4.1821 4.2910 4.2910 9.2777 9.2777 9.6324 9.6324 10.7913 10.7913 11.2576 11.2576 12.3404 12.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5242 0.3657 ( 12262 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9541 -92.9541 -92.9539 -92.9539 -39.4325 -39.4325 -39.4278 -39.4278 -39.4164 -39.4164 -39.4127 -39.4127 -8.8979 -8.8979 -8.6435 -8.6435 -7.9348 -7.9348 -7.9219 -7.9219 -0.6005 -0.6005 -0.5031 -0.5031 0.1921 0.1921 0.6421 0.6421 2.0679 2.0679 2.4467 2.4467 3.0819 3.0819 3.6139 3.6139 3.6563 3.6563 4.1444 4.1444 4.2113 4.2113 4.2237 4.2237 9.5577 9.5577 10.0328 10.0328 11.3402 11.3402 11.7003 11.7003 12.1947 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5242 0.5656 ( 12258 PWs) bands (ev): -92.9656 -92.9656 -92.9654 -92.9654 -92.9540 -92.9540 -92.9539 -92.9539 -39.4321 -39.4321 -39.4283 -39.4283 -39.4160 -39.4160 -39.4130 -39.4130 -8.8718 -8.8718 -8.6574 -8.6574 -7.9864 -7.9864 -7.9204 -7.9204 -0.4853 -0.4853 -0.2240 -0.2240 0.3857 0.3857 0.8073 0.8073 1.7407 1.7407 2.2676 2.2676 3.1886 3.1886 3.2918 3.2918 3.6643 3.6643 3.8974 3.8974 4.0521 4.0521 4.1916 4.1916 9.5647 9.5647 9.9709 9.9709 11.1506 11.1506 11.5687 11.5687 12.0372 12.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5242 0.7655 ( 12233 PWs) bands (ev): -92.9656 -92.9656 -92.9655 -92.9655 -92.9540 -92.9540 -92.9539 -92.9539 -39.4310 -39.4310 -39.4296 -39.4296 -39.4149 -39.4149 -39.4138 -39.4138 -8.8002 -8.8002 -8.7128 -8.7128 -8.0125 -8.0125 -7.9710 -7.9710 -0.0319 -0.0319 0.3223 0.3223 0.6148 0.6148 0.7652 0.7652 1.7468 1.7468 1.9040 1.9040 2.6273 2.6273 2.9029 2.9029 3.5368 3.5368 3.7227 3.7227 3.9383 3.9383 4.1117 4.1117 9.6955 9.6955 9.8538 9.8538 10.8896 10.8896 11.0363 11.0363 12.3141 12.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7826 ev ! total energy = -259.84208991 Ry Harris-Foulkes estimate = -259.84208991 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.29199228 Ry hartree contribution = 66.75412679 Ry xc contribution = -61.23609788 Ry ewald contribution = -129.06812653 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiBeN.save init_run : 6.64s CPU 6.83s WALL ( 1 calls) electrons : 108.77s CPU 109.91s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 6.06s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 93.38s CPU 94.32s WALL ( 9 calls) sum_band : 14.51s CPU 14.66s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.15s WALL ( 10 calls) newd : 0.53s CPU 0.58s WALL ( 10 calls) mix_rho : 0.10s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.47s WALL ( 912 calls) cegterg : 90.05s CPU 90.81s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.43s WALL ( 432 calls) addusdens : 0.63s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 68.44s CPU 69.10s WALL ( 1701 calls) s_psi : 3.13s CPU 3.08s WALL ( 1701 calls) g_psi : 0.16s CPU 0.20s WALL ( 1221 calls) cdiaghg : 11.01s CPU 11.18s WALL ( 1653 calls) cegterg:over : 3.99s CPU 3.99s WALL ( 1221 calls) cegterg:upda : 3.43s CPU 3.45s WALL ( 1221 calls) cegterg:last : 1.16s CPU 1.15s WALL ( 432 calls) cdiaghg:chol : 0.59s CPU 0.67s WALL ( 1653 calls) cdiaghg:inve : 0.43s CPU 0.42s WALL ( 1653 calls) cdiaghg:para : 0.70s CPU 0.69s WALL ( 3306 calls) Called by h_psi: h_psi:vloc : 60.94s CPU 61.48s WALL ( 1701 calls) h_psi:vnl : 7.05s CPU 7.19s WALL ( 1701 calls) add_vuspsi : 3.18s CPU 3.16s WALL ( 1701 calls) General routines calbec : 5.12s CPU 5.33s WALL ( 2133 calls) fft : 0.37s CPU 0.33s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 65.02s CPU 65.97s WALL ( 352904 calls) interpolate : 0.13s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 22.22s CPU 23.29s WALL ( 353274 calls) PWSCF : 2m 1.40s CPU 2m 5.00s WALL This run was terminated on: 14:25: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=