Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:48 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 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 38 38 11 1642 1642 255 Max 39 39 12 1649 1649 260 Sum 1389 1389 401 59187 59187 9235 bravais-lattice index = 14 lattice parameter (alat) = 7.3964 a.u. unit-cell volume = 613.3558 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.396388 celldm(2)= 1.000000 celldm(3)= 1.515841 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.515841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.659700 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 47 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1649250), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3298500), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1649250), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3298500), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1649250), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3298500), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1649250), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3298500), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1649250), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3298500), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1649250), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3298500), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1649250), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3298500), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1649250), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3298500), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1649250), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3298500), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1649250), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3298500), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1649250), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1649250), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1649250), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1649250), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3298500), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1649250), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1649250), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1649250), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3298500), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1649250), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1649250), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1649250), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3298500), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1649250), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.2500000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0277778 Dense grid: 59187 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 432, 52) NL pseudopotentials 0.54 Mb ( 216, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1645) G-vector shells 0.01 Mb ( 793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 432, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99303, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -443.08689360 Ry Harris-Foulkes estimate = -443.66843782 Ry estimated scf accuracy < 0.79075048 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 2.8 total cpu time spent up to now is 18.4 secs total energy = -443.16099694 Ry Harris-Foulkes estimate = -443.59862936 Ry estimated scf accuracy < 0.88614254 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs total energy = -443.19671286 Ry Harris-Foulkes estimate = -443.58437873 Ry estimated scf accuracy < 2.25485067 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 2.4 total cpu time spent up to now is 30.8 secs total energy = -443.39670432 Ry Harris-Foulkes estimate = -443.40720233 Ry estimated scf accuracy < 0.03832210 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 2.8 total cpu time spent up to now is 36.9 secs total energy = -443.40248650 Ry Harris-Foulkes estimate = -443.40380901 Ry estimated scf accuracy < 0.00638595 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 2.6 total cpu time spent up to now is 42.6 secs total energy = -443.40317613 Ry Harris-Foulkes estimate = -443.40339197 Ry estimated scf accuracy < 0.00073048 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 3.8 total cpu time spent up to now is 49.2 secs total energy = -443.40332335 Ry Harris-Foulkes estimate = -443.40337991 Ry estimated scf accuracy < 0.00024085 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 1.8 total cpu time spent up to now is 54.4 secs total energy = -443.40334650 Ry Harris-Foulkes estimate = -443.40334788 Ry estimated scf accuracy < 0.00000498 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.2 total cpu time spent up to now is 62.2 secs total energy = -443.40334918 Ry Harris-Foulkes estimate = -443.40334988 Ry estimated scf accuracy < 0.00000419 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-09, avg # of iterations = 1.8 total cpu time spent up to now is 67.4 secs total energy = -443.40334946 Ry Harris-Foulkes estimate = -443.40334948 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 74.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7411 PWs) bands (ev): -67.5632 -67.5632 -67.5342 -67.5342 -37.3772 -37.3772 -37.3086 -37.3086 -36.1822 -36.1822 -36.1758 -36.1758 -36.1482 -36.1482 -36.0451 -36.0451 -0.9918 -0.9918 1.7494 1.7494 4.7319 4.7319 6.1850 6.1850 7.6718 7.6718 7.6981 7.6981 8.4462 8.4462 8.5152 8.5152 8.6942 8.6942 9.5860 9.5860 9.7256 9.7256 9.7927 9.7927 10.5584 10.5584 10.5982 10.5982 11.5258 11.5258 11.7283 11.7283 12.2964 12.2964 14.0921 14.0922 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 0.1649 ( 7436 PWs) bands (ev): -67.5682 -67.5682 -67.5326 -67.5326 -37.3771 -37.3771 -37.3087 -37.3087 -36.1822 -36.1822 -36.1758 -36.1758 -36.1483 -36.1483 -36.0452 -36.0452 -0.7435 -0.7435 1.0313 1.0313 5.4567 5.4567 6.4969 6.4969 7.4249 7.4249 7.4627 7.4627 8.6878 8.6878 8.9224 8.9224 8.9509 8.9509 8.9862 8.9862 9.5453 9.5453 9.8888 9.8888 10.5402 10.5402 10.5803 10.5803 11.5008 11.5008 12.3090 12.3090 12.7757 12.7757 12.8786 12.8791 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 0.0000-0.3298 ( 7432 PWs) bands (ev): -67.5636 -67.5636 -67.5370 -67.5370 -37.3772 -37.3772 -37.3086 -37.3086 -36.1822 -36.1822 -36.1759 -36.1759 -36.1482 -36.1482 -36.0451 -36.0451 -0.0748 -0.0748 0.0296 0.0296 5.9514 5.9514 7.0442 7.0442 7.2682 7.2682 7.3098 7.3098 8.7048 8.7048 8.8210 8.8210 8.9585 8.9585 9.3919 9.3919 9.4495 9.4495 9.9808 9.9808 10.5595 10.5595 10.5989 10.5989 11.5081 11.5081 12.0606 12.0606 12.0901 12.0901 12.2955 12.2955 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 0.1667-0.0000 ( 7391 PWs) bands (ev): -67.5620 -67.5620 -67.5328 -67.5328 -37.3724 -37.3724 -37.3131 -37.3131 -36.1743 -36.1743 -36.1733 -36.1733 -36.1505 -36.1505 -36.0547 -36.0547 -0.7355 -0.7355 1.8632 1.8632 5.0053 5.0053 5.6679 5.6679 7.0178 7.0178 7.5911 7.5911 7.8508 7.8508 8.6053 8.6053 8.7612 8.7612 9.6623 9.6623 9.7692 9.7692 10.3892 10.3892 10.4416 10.4416 10.7937 10.7937 11.3127 11.3127 11.9247 11.9247 12.0549 12.0549 13.3036 13.3036 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 0.3796 0.3796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1649 ( 7429 PWs) bands (ev): -67.5644 -67.5644 -67.5354 -67.5354 -37.3725 -37.3725 -37.3131 -37.3131 -36.1744 -36.1744 -36.1734 -36.1734 -36.1506 -36.1506 -36.0548 -36.0548 -0.4926 -0.4926 1.2159 1.2159 5.2471 5.2471 6.4478 6.4478 6.5420 6.5420 7.6198 7.6198 8.0721 8.0721 8.7599 8.7599 9.0228 9.0228 9.3237 9.3237 9.6176 9.6176 10.3693 10.3693 10.4437 10.4437 10.7176 10.7176 11.3111 11.3111 11.9433 11.9433 12.0730 12.0730 13.1464 13.1465 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3298 ( 7440 PWs) bands (ev): -67.5644 -67.5644 -67.5368 -67.5368 -37.3725 -37.3725 -37.3131 -37.3131 -36.1745 -36.1745 -36.1734 -36.1734 -36.1506 -36.1506 -36.0548 -36.0548 0.1442 0.1442 0.2758 0.2758 5.6890 5.6890 5.8603 5.8603 7.4777 7.4777 7.6538 7.6538 8.4453 8.4453 8.7645 8.7645 8.7805 8.7805 9.3617 9.3617 9.4110 9.4110 10.3751 10.3751 10.4589 10.4589 10.8321 10.8321 11.2909 11.2909 11.3786 11.3786 12.2181 12.2181 12.3275 12.3275 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 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7401 PWs) bands (ev): -67.5564 -67.5564 -67.5393 -67.5393 -37.3597 -37.3597 -37.3254 -37.3254 -36.1701 -36.1701 -36.1565 -36.1565 -36.1492 -36.1492 -36.0807 -36.0807 0.0052 0.0052 1.9087 1.9087 4.4941 4.4941 5.7241 5.7241 5.7885 5.7885 7.5030 7.5030 8.2853 8.2853 8.8346 8.8346 8.9563 8.9563 9.4681 9.4681 9.8013 9.8013 9.8936 9.8936 10.4905 10.4905 10.6262 10.6262 10.7816 10.7816 11.3602 11.3602 11.8300 11.8300 13.4365 13.4365 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 0.5991 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1649 ( 7426 PWs) bands (ev): -67.5579 -67.5579 -67.5412 -67.5412 -37.3597 -37.3597 -37.3254 -37.3254 -36.1702 -36.1702 -36.1565 -36.1565 -36.1492 -36.1492 -36.0807 -36.0807 0.2250 0.2250 1.5889 1.5889 4.1352 4.1352 5.1839 5.1839 6.8937 6.8937 7.9242 7.9242 8.1097 8.1097 8.9477 8.9477 9.0775 9.0775 9.3421 9.3421 9.5677 9.5677 9.8613 9.8613 10.4853 10.4853 10.7784 10.7784 10.9034 10.9034 11.5702 11.5702 12.0055 12.0055 13.2804 13.2806 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 0.6543 0.6543 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3298 ( 7422 PWs) bands (ev): -67.5574 -67.5574 -67.5413 -67.5413 -37.3597 -37.3597 -37.3254 -37.3254 -36.1702 -36.1702 -36.1565 -36.1565 -36.1492 -36.1492 -36.0807 -36.0807 0.7524 0.7524 0.9305 0.9305 4.2590 4.2590 4.5599 4.5599 7.9957 7.9957 8.2018 8.2018 8.2198 8.2198 8.8050 8.8050 8.9723 8.9723 9.2222 9.2222 9.3397 9.3397 9.8546 9.8546 10.4981 10.4981 10.7914 10.7914 11.4198 11.4198 11.4893 11.4893 12.5703 12.5703 12.6068 12.6068 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 0.4206 0.4206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7418 PWs) bands (ev): -67.5490 -67.5490 -67.5490 -67.5490 -37.3424 -37.3424 -37.3424 -37.3424 -36.1638 -36.1638 -36.1638 -36.1638 -36.1154 -36.1154 -36.1154 -36.1154 1.0900 1.0900 1.0900 1.0900 4.6230 4.6230 4.6230 4.6230 6.8718 6.8718 6.8718 6.8718 8.7706 8.7706 8.7706 8.7706 9.2954 9.2954 9.2954 9.2954 9.5508 9.5508 9.5508 9.5508 10.4034 10.4034 10.4035 10.4035 10.8301 10.8301 10.8301 10.8301 12.3023 12.3023 12.3023 12.3023 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 0.0407 0.0407 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1649 ( 7398 PWs) bands (ev): -67.5476 -67.5476 -67.5476 -67.5476 -37.3424 -37.3424 -37.3424 -37.3424 -36.1637 -36.1637 -36.1637 -36.1637 -36.1153 -36.1153 -36.1153 -36.1153 1.2126 1.2126 1.2126 1.2126 4.0224 4.0224 4.0224 4.0224 7.6602 7.6602 7.6603 7.6603 8.7345 8.7345 8.7345 8.7345 9.3091 9.3091 9.3091 9.3091 9.4079 9.4079 9.4079 9.4079 10.3879 10.3879 10.3880 10.3880 11.1768 11.1768 11.1768 11.1768 12.5630 12.5630 12.5631 12.5631 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 = 0.0000-0.5000-0.3298 ( 7408 PWs) bands (ev): -67.5485 -67.5485 -67.5485 -67.5485 -37.3424 -37.3424 -37.3424 -37.3424 -36.1638 -36.1638 -36.1638 -36.1638 -36.1153 -36.1153 -36.1153 -36.1153 1.3638 1.3638 1.3638 1.3638 3.5471 3.5471 3.5471 3.5471 8.5036 8.5036 8.5036 8.5036 8.6960 8.6960 8.6960 8.6960 9.0276 9.0276 9.0276 9.0276 9.3216 9.3216 9.3216 9.3216 10.3771 10.3771 10.3772 10.3772 11.8455 11.8455 11.8455 11.8455 12.9451 12.9451 12.9451 12.9451 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 = 0.1667 0.1667-0.0000 ( 7397 PWs) bands (ev): -67.5604 -67.5604 -67.5353 -67.5353 -37.3686 -37.3686 -37.3172 -37.3172 -36.1820 -36.1820 -36.1566 -36.1566 -36.1544 -36.1544 -36.0609 -36.0609 -0.4824 -0.4824 1.9757 1.9757 5.2737 5.2737 5.6172 5.6172 6.7315 6.7315 6.9236 6.9236 7.7702 7.7702 8.0352 8.0352 8.7650 8.7650 9.7633 9.7633 9.9198 9.9198 10.3514 10.3514 10.6304 10.6304 11.0128 11.0128 11.1791 11.1791 11.9165 11.9165 12.0636 12.0636 12.2807 12.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1649 ( 7407 PWs) bands (ev): -67.5607 -67.5607 -67.5362 -67.5362 -37.3686 -37.3686 -37.3172 -37.3172 -36.1821 -36.1821 -36.1566 -36.1566 -36.1544 -36.1544 -36.0609 -36.0609 -0.2454 -0.2454 1.3941 1.3941 5.1938 5.1938 6.2659 6.2659 6.6961 6.6961 6.9923 6.9923 7.7672 7.7672 8.5361 8.5361 8.7731 8.7731 9.3568 9.3568 9.9498 9.9498 10.3712 10.3712 10.5559 10.5559 10.6354 10.6354 11.1645 11.1645 11.3104 11.3104 12.3477 12.3477 13.0737 13.0737 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 = 0.1667 0.1667-0.3298 ( 7460 PWs) bands (ev): -67.5639 -67.5639 -67.5400 -67.5400 -37.3687 -37.3687 -37.3173 -37.3173 -36.1822 -36.1822 -36.1567 -36.1567 -36.1545 -36.1545 -36.0611 -36.0611 0.3591 0.3591 0.5168 0.5168 5.5665 5.5665 5.6338 5.6338 7.0616 7.0616 7.7669 7.7669 7.8955 7.8955 8.6736 8.6736 8.7770 8.7770 9.3322 9.3322 9.4128 9.4128 10.3798 10.3798 10.5888 10.5888 10.6274 10.6274 10.8241 10.8241 11.1751 11.1751 12.3779 12.3779 12.7778 12.7778 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 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 7415 PWs) bands (ev): -67.5569 -67.5569 -67.5409 -67.5409 -37.3581 -37.3581 -37.3284 -37.3284 -36.1817 -36.1817 -36.1640 -36.1640 -36.1319 -36.1319 -36.0785 -36.0785 0.2468 0.2468 2.0429 2.0429 4.7235 4.7235 5.7356 5.7356 6.0418 6.0418 6.9690 6.9690 7.9525 7.9525 8.0660 8.0660 8.6464 8.6464 9.3988 9.3988 9.7109 9.7109 10.0334 10.0334 10.5886 10.5886 10.7534 10.7534 10.7892 10.7892 11.3432 11.3432 11.7995 11.7995 12.1369 12.1369 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 0.9221 0.9221 0.4613 0.4613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1649 ( 7418 PWs) bands (ev): -67.5557 -67.5557 -67.5424 -67.5424 -37.3581 -37.3581 -37.3284 -37.3284 -36.1817 -36.1817 -36.1640 -36.1640 -36.1320 -36.1320 -36.0785 -36.0785 0.4589 0.4589 1.7515 1.7515 4.3639 4.3639 5.2896 5.2896 6.8559 6.8559 7.3123 7.3123 7.8789 7.8789 8.4280 8.4280 8.7115 8.7115 9.1399 9.1399 9.6923 9.6923 10.0140 10.0140 10.3319 10.3319 10.7552 10.7552 10.8114 10.8114 11.1077 11.1077 12.3382 12.3382 12.4409 12.4409 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 0.9122 0.9122 0.1434 0.1434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3298 ( 7416 PWs) bands (ev): -67.5547 -67.5547 -67.5431 -67.5431 -37.3581 -37.3581 -37.3284 -37.3284 -36.1817 -36.1817 -36.1640 -36.1640 -36.1320 -36.1320 -36.0785 -36.0785 0.9524 0.9524 1.1503 1.1503 4.4002 4.4002 4.7839 4.7839 7.3259 7.3259 7.4809 7.4809 8.3244 8.3244 8.5413 8.5413 8.7773 8.7773 9.2260 9.2260 9.2980 9.2980 9.9622 9.9622 10.2849 10.2849 10.6890 10.6890 10.8251 10.8251 11.0548 11.0548 12.4559 12.4559 13.1333 13.1334 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 0.9993 0.9993 0.0575 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 7414 PWs) bands (ev): -67.5487 -67.5487 -67.5487 -67.5487 -37.3435 -37.3435 -37.3434 -37.3434 -36.1748 -36.1748 -36.1745 -36.1745 -36.1041 -36.1041 -36.1039 -36.1039 1.2986 1.2986 1.2998 1.2998 4.7594 4.7594 4.7600 4.7600 7.1053 7.1053 7.1094 7.1094 7.8349 7.8349 7.8587 7.8587 8.7892 8.7892 8.8189 8.8189 9.7839 9.7839 9.8007 9.8007 10.4053 10.4053 10.4060 10.4060 10.8713 10.8713 10.8853 10.8853 11.8133 11.8133 11.8325 11.8325 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 0.0020 0.0020 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1649 ( 7412 PWs) bands (ev): -67.5486 -67.5486 -67.5486 -67.5486 -37.3435 -37.3435 -37.3434 -37.3434 -36.1748 -36.1748 -36.1745 -36.1745 -36.1041 -36.1041 -36.1039 -36.1039 1.4098 1.4098 1.4114 1.4114 4.2318 4.2318 4.2345 4.2345 7.5655 7.5655 7.5894 7.5894 8.1765 8.1765 8.2164 8.2164 8.6249 8.6249 8.6520 8.6520 9.6571 9.6571 9.6801 9.6801 10.3979 10.3979 10.3982 10.3982 10.9277 10.9277 10.9421 10.9421 12.2499 12.2499 12.2637 12.2637 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 = 0.1667-0.5000-0.3298 ( 7388 PWs) bands (ev): -67.5471 -67.5471 -67.5471 -67.5471 -37.3434 -37.3434 -37.3433 -37.3433 -36.1747 -36.1747 -36.1744 -36.1744 -36.1040 -36.1040 -36.1038 -36.1038 1.5441 1.5441 1.5463 1.5463 3.8016 3.8016 3.8061 3.8061 7.8556 7.8556 7.8772 7.8772 8.3652 8.3652 8.3895 8.3895 8.8623 8.8623 8.8939 8.8939 9.3743 9.3743 9.4061 9.4061 10.4155 10.4155 10.4162 10.4162 10.9918 10.9918 11.0055 11.0055 12.7095 12.7095 12.7120 12.7120 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 = 0.3333 0.3333-0.0000 ( 7419 PWs) bands (ev): -67.5549 -67.5549 -67.5437 -67.5437 -37.3532 -37.3532 -37.3361 -37.3361 -36.1907 -36.1907 -36.1787 -36.1787 -36.1074 -36.1074 -36.0786 -36.0786 0.9310 0.9310 2.2531 2.2531 5.3758 5.3758 5.4298 5.4298 5.5031 5.5031 6.7554 6.7554 7.6745 7.6745 7.8509 7.8509 8.1895 8.1895 8.8305 8.8305 9.4643 9.4643 9.5251 9.5251 10.6044 10.6044 10.7435 10.7435 10.7998 10.7998 11.1564 11.1564 11.6545 11.6545 11.7607 11.7607 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 0.9609 0.9609 0.2810 0.2810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1649 ( 7406 PWs) bands (ev): -67.5514 -67.5514 -67.5452 -67.5452 -37.3533 -37.3533 -37.3360 -37.3360 -36.1908 -36.1908 -36.1786 -36.1786 -36.1075 -36.1075 -36.0785 -36.0785 1.1115 1.1115 2.0866 2.0866 4.8074 4.8074 5.3713 5.3713 5.6634 5.6634 7.2910 7.2910 7.5830 7.5830 7.7700 7.7700 8.5152 8.5152 8.6281 8.6281 9.4597 9.4597 9.5908 9.5908 10.4084 10.4084 10.6140 10.6140 10.8059 10.8059 10.8298 10.8298 12.1114 12.1114 12.2792 12.2792 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 0.1999 0.1999 0.0416 0.0416 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3298 ( 7388 PWs) bands (ev): -67.5502 -67.5502 -67.5441 -67.5441 -37.3532 -37.3532 -37.3360 -37.3360 -36.1908 -36.1908 -36.1786 -36.1786 -36.1074 -36.1074 -36.0785 -36.0785 1.4895 1.4895 1.7030 1.7030 4.5443 4.5443 5.1833 5.1833 6.2304 6.2304 6.4711 6.4711 7.9682 7.9682 7.9923 7.9923 8.6557 8.6557 9.0158 9.0158 9.1316 9.1316 9.6819 9.6819 10.1532 10.1532 10.6020 10.6020 10.6991 10.6991 10.8239 10.8239 12.5214 12.5214 12.6150 12.6150 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 0.9984 0.9984 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 7382 PWs) bands (ev): -67.5468 -67.5468 -67.5468 -67.5468 -37.3454 -37.3454 -37.3453 -37.3453 -36.1895 -36.1895 -36.1892 -36.1892 -36.0881 -36.0881 -36.0879 -36.0879 1.8394 1.8394 1.8410 1.8410 5.0019 5.0019 5.0063 5.0063 6.4233 6.4233 6.4425 6.4425 7.7412 7.7412 7.7494 7.7494 8.2014 8.2014 8.2154 8.2154 9.3887 9.3887 9.3976 9.3976 10.4690 10.4690 10.4730 10.4730 10.9043 10.9043 10.9147 10.9147 11.6935 11.6935 11.7117 11.7117 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1649 ( 7398 PWs) bands (ev): -67.5478 -67.5478 -67.5478 -67.5478 -37.3454 -37.3454 -37.3453 -37.3453 -36.1896 -36.1896 -36.1893 -36.1893 -36.0881 -36.0881 -36.0880 -36.0880 1.9118 1.9118 1.9141 1.9141 4.7823 4.7823 4.7867 4.7867 6.4172 6.4172 6.4194 6.4194 7.6546 7.6546 7.6757 7.6757 8.3439 8.3439 8.3592 8.3592 9.3773 9.3773 9.3829 9.3829 10.4249 10.4249 10.4280 10.4280 10.8484 10.8484 10.8582 10.8582 12.1683 12.1683 12.1808 12.1808 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 0.0109 0.0109 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3298 ( 7396 PWs) bands (ev): -67.5476 -67.5476 -67.5476 -67.5476 -37.3454 -37.3454 -37.3453 -37.3453 -36.1895 -36.1895 -36.1893 -36.1893 -36.0882 -36.0882 -36.0880 -36.0880 1.9927 1.9927 1.9957 1.9957 4.5474 4.5474 4.5573 4.5573 6.6080 6.6080 6.6186 6.6186 7.2168 7.2168 7.2285 7.2285 8.7208 8.7208 8.7412 8.7412 9.3150 9.3150 9.3169 9.3169 10.3714 10.3714 10.3734 10.3734 10.8100 10.8100 10.8191 10.8191 12.5051 12.5051 12.5091 12.5091 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 0.1565 0.1565 0.0865 0.0865 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7340 PWs) bands (ev): -67.5442 -67.5442 -67.5442 -67.5442 -37.3463 -37.3463 -37.3462 -37.3462 -36.1953 -36.1953 -36.1951 -36.1951 -36.0816 -36.0816 -36.0814 -36.0814 2.2375 2.2375 2.2375 2.2375 4.8864 4.8864 4.8864 4.8864 6.0324 6.0324 6.0324 6.0324 7.8357 7.8357 7.8357 7.8357 8.3488 8.3488 8.3488 8.3488 8.9768 8.9768 8.9768 8.9768 10.4004 10.4004 10.4004 10.4004 10.8941 10.8941 10.8941 10.8941 11.6939 11.6939 11.6939 11.6939 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1649 ( 7400 PWs) bands (ev): -67.5480 -67.5480 -67.5480 -67.5480 -37.3463 -37.3463 -37.3463 -37.3463 -36.1954 -36.1954 -36.1952 -36.1952 -36.0817 -36.0817 -36.0816 -36.0816 2.2654 2.2654 2.2654 2.2654 5.1335 5.1335 5.1335 5.1335 5.8400 5.8400 5.8400 5.8400 7.0468 7.0468 7.0468 7.0468 8.4974 8.4974 8.4974 8.4974 9.2098 9.2098 9.2098 9.2098 10.3872 10.3872 10.3872 10.3872 10.8894 10.8894 10.8895 10.8895 12.1834 12.1834 12.1834 12.1834 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 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3298 ( 7352 PWs) bands (ev): -67.5444 -67.5444 -67.5444 -67.5444 -37.3463 -37.3463 -37.3463 -37.3463 -36.1953 -36.1953 -36.1951 -36.1951 -36.0816 -36.0816 -36.0815 -36.0815 2.2948 2.2948 2.2948 2.2948 5.6528 5.6528 5.6528 5.6528 5.6839 5.6839 5.6839 5.6839 6.1664 6.1664 6.1664 6.1664 8.6186 8.6186 8.6186 8.6186 9.3168 9.3168 9.3168 9.3168 10.3934 10.3934 10.3934 10.3934 10.9083 10.9083 10.9084 10.9084 12.5687 12.5687 12.5687 12.5687 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1649 ( 7429 PWs) bands (ev): -67.5644 -67.5644 -67.5354 -67.5354 -37.3725 -37.3725 -37.3131 -37.3131 -36.1744 -36.1744 -36.1734 -36.1734 -36.1506 -36.1506 -36.0548 -36.0548 -0.4926 -0.4926 1.2159 1.2159 5.2471 5.2471 6.4478 6.4478 6.5420 6.5420 7.6198 7.6198 8.0721 8.0721 8.7599 8.7599 9.0228 9.0228 9.3237 9.3237 9.6176 9.6176 10.3693 10.3693 10.4437 10.4437 10.7176 10.7176 11.3111 11.3111 11.9433 11.9433 12.0730 12.0730 13.1465 13.1465 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1649 ( 7426 PWs) bands (ev): -67.5579 -67.5579 -67.5412 -67.5412 -37.3597 -37.3597 -37.3254 -37.3254 -36.1702 -36.1702 -36.1565 -36.1565 -36.1492 -36.1492 -36.0807 -36.0807 0.2250 0.2250 1.5889 1.5889 4.1352 4.1352 5.1839 5.1839 6.8937 6.8937 7.9242 7.9242 8.1097 8.1097 8.9477 8.9477 9.0775 9.0775 9.3421 9.3421 9.5677 9.5677 9.8613 9.8613 10.4853 10.4853 10.7784 10.7784 10.9034 10.9034 11.5702 11.5702 12.0055 12.0055 13.2804 13.2805 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 0.6541 0.6541 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.0000 ( 7397 PWs) bands (ev): -67.5604 -67.5604 -67.5353 -67.5353 -37.3686 -37.3686 -37.3172 -37.3172 -36.1822 -36.1822 -36.1564 -36.1564 -36.1543 -36.1543 -36.0610 -36.0610 -0.4824 -0.4824 1.9757 1.9757 5.2737 5.2737 5.6172 5.6172 6.7315 6.7315 6.9236 6.9236 7.7701 7.7701 8.0352 8.0352 8.7651 8.7651 9.7633 9.7633 9.9197 9.9197 10.3514 10.3514 10.6305 10.6305 11.0128 11.0128 11.1791 11.1791 11.9165 11.9165 12.0636 12.0636 12.2807 12.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1649 ( 7407 PWs) bands (ev): -67.5607 -67.5607 -67.5362 -67.5362 -37.3687 -37.3687 -37.3172 -37.3172 -36.1822 -36.1822 -36.1565 -36.1565 -36.1543 -36.1543 -36.0610 -36.0610 -0.2454 -0.2454 1.3941 1.3941 5.1938 5.1938 6.2659 6.2659 6.6961 6.6961 6.9923 6.9923 7.7672 7.7672 8.5361 8.5361 8.7731 8.7731 9.3567 9.3567 9.9498 9.9498 10.3712 10.3712 10.5558 10.5558 10.6354 10.6354 11.1645 11.1645 11.3104 11.3104 12.3477 12.3477 13.0737 13.0737 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 =-0.1667 0.1667 0.1649 ( 7407 PWs) bands (ev): -67.5607 -67.5607 -67.5362 -67.5362 -37.3687 -37.3687 -37.3172 -37.3172 -36.1822 -36.1822 -36.1565 -36.1565 -36.1543 -36.1543 -36.0610 -36.0610 -0.2454 -0.2454 1.3941 1.3941 5.1938 5.1938 6.2659 6.2659 6.6961 6.6961 6.9923 6.9923 7.7672 7.7672 8.5361 8.5361 8.7731 8.7731 9.3568 9.3568 9.9498 9.9498 10.3712 10.3712 10.5559 10.5559 10.6354 10.6354 11.1645 11.1645 11.3104 11.3104 12.3478 12.3478 13.0736 13.0736 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 = 0.1667-0.1667-0.3298 ( 7460 PWs) bands (ev): -67.5639 -67.5639 -67.5400 -67.5400 -37.3687 -37.3687 -37.3172 -37.3172 -36.1823 -36.1823 -36.1565 -36.1565 -36.1544 -36.1544 -36.0611 -36.0611 0.3591 0.3591 0.5168 0.5168 5.5665 5.5665 5.6338 5.6338 7.0616 7.0616 7.7669 7.7669 7.8955 7.8955 8.6736 8.6736 8.7770 8.7770 9.3322 9.3322 9.4128 9.4128 10.3798 10.3798 10.5888 10.5888 10.6274 10.6274 10.8241 10.8241 11.1751 11.1751 12.3779 12.3779 12.7778 12.7778 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 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 7415 PWs) bands (ev): -67.5569 -67.5569 -67.5409 -67.5409 -37.3581 -37.3581 -37.3284 -37.3284 -36.1818 -36.1818 -36.1639 -36.1639 -36.1318 -36.1318 -36.0786 -36.0786 0.2468 0.2468 2.0429 2.0429 4.7235 4.7235 5.7356 5.7356 6.0418 6.0418 6.9690 6.9690 7.9525 7.9525 8.0660 8.0660 8.6465 8.6465 9.3988 9.3988 9.7109 9.7109 10.0334 10.0334 10.5886 10.5886 10.7534 10.7534 10.7892 10.7892 11.3432 11.3432 11.7995 11.7995 12.1369 12.1369 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 0.9221 0.9221 0.4612 0.4612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1649 ( 7418 PWs) bands (ev): -67.5557 -67.5557 -67.5424 -67.5424 -37.3581 -37.3581 -37.3284 -37.3284 -36.1817 -36.1817 -36.1640 -36.1640 -36.1320 -36.1320 -36.0785 -36.0785 0.4589 0.4589 1.7515 1.7515 4.3639 4.3639 5.2896 5.2896 6.8559 6.8559 7.3123 7.3123 7.8789 7.8789 8.4279 8.4279 8.7115 8.7115 9.1399 9.1399 9.6923 9.6923 10.0140 10.0140 10.3319 10.3319 10.7552 10.7552 10.8114 10.8114 11.1077 11.1077 12.3382 12.3382 12.4409 12.4409 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 0.9121 0.9121 0.1433 0.1433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1649 ( 7418 PWs) bands (ev): -67.5557 -67.5557 -67.5424 -67.5424 -37.3581 -37.3581 -37.3284 -37.3284 -36.1819 -36.1819 -36.1639 -36.1639 -36.1318 -36.1318 -36.0786 -36.0786 0.4589 0.4589 1.7515 1.7515 4.3639 4.3639 5.2896 5.2896 6.8559 6.8559 7.3123 7.3123 7.8789 7.8789 8.4279 8.4279 8.7115 8.7115 9.1399 9.1399 9.6923 9.6923 10.0140 10.0140 10.3319 10.3319 10.7552 10.7552 10.8114 10.8114 11.1077 11.1077 12.3382 12.3382 12.4409 12.4409 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 0.9122 0.9122 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1649 ( 7418 PWs) bands (ev): -67.5557 -67.5557 -67.5424 -67.5424 -37.3581 -37.3581 -37.3284 -37.3284 -36.1819 -36.1819 -36.1639 -36.1639 -36.1318 -36.1318 -36.0786 -36.0786 0.4589 0.4589 1.7515 1.7515 4.3639 4.3639 5.2896 5.2896 6.8559 6.8559 7.3123 7.3123 7.8789 7.8789 8.4279 8.4279 8.7115 8.7115 9.1399 9.1399 9.6923 9.6923 10.0140 10.0140 10.3319 10.3319 10.7552 10.7552 10.8114 10.8114 11.1077 11.1077 12.3382 12.3382 12.4409 12.4409 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 0.9121 0.9121 0.1433 0.1433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.3298 ( 7416 PWs) bands (ev): -67.5547 -67.5547 -67.5431 -67.5431 -37.3582 -37.3582 -37.3283 -37.3283 -36.1819 -36.1819 -36.1639 -36.1639 -36.1318 -36.1318 -36.0786 -36.0786 0.9524 0.9524 1.1503 1.1503 4.4002 4.4002 4.7839 4.7839 7.3259 7.3259 7.4808 7.4808 8.3244 8.3244 8.5413 8.5413 8.7773 8.7773 9.2260 9.2260 9.2980 9.2980 9.9622 9.9622 10.2849 10.2849 10.6890 10.6890 10.8251 10.8251 11.0548 11.0548 12.4559 12.4559 13.1333 13.1334 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 0.9993 0.9993 0.0575 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1649 ( 7412 PWs) bands (ev): -67.5486 -67.5486 -67.5486 -67.5486 -37.3435 -37.3435 -37.3434 -37.3434 -36.1748 -36.1748 -36.1745 -36.1745 -36.1041 -36.1041 -36.1039 -36.1039 1.4098 1.4098 1.4114 1.4114 4.2318 4.2318 4.2345 4.2345 7.5655 7.5655 7.5893 7.5893 8.1765 8.1765 8.2164 8.2164 8.6249 8.6249 8.6520 8.6520 9.6571 9.6571 9.6801 9.6801 10.3979 10.3979 10.3982 10.3982 10.9277 10.9277 10.9421 10.9421 12.2499 12.2499 12.2637 12.2637 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 = 0.3333-0.3333 0.0000 ( 7419 PWs) bands (ev): -67.5549 -67.5549 -67.5437 -67.5437 -37.3532 -37.3532 -37.3361 -37.3361 -36.1909 -36.1909 -36.1786 -36.1786 -36.1073 -36.1073 -36.0788 -36.0788 0.9310 0.9310 2.2531 2.2531 5.3758 5.3758 5.4298 5.4298 5.5032 5.5032 6.7555 6.7555 7.6745 7.6745 7.8509 7.8509 8.1895 8.1895 8.8305 8.8305 9.4643 9.4643 9.5251 9.5251 10.6044 10.6044 10.7435 10.7435 10.7999 10.7999 11.1564 11.1564 11.6545 11.6545 11.7607 11.7607 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 0.9609 0.9609 0.2806 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1649 ( 7406 PWs) bands (ev): -67.5514 -67.5514 -67.5452 -67.5452 -37.3533 -37.3533 -37.3360 -37.3360 -36.1909 -36.1909 -36.1785 -36.1785 -36.1073 -36.1073 -36.0787 -36.0787 1.1115 1.1115 2.0866 2.0866 4.8075 4.8075 5.3713 5.3713 5.6634 5.6634 7.2910 7.2910 7.5830 7.5830 7.7700 7.7700 8.5152 8.5152 8.6281 8.6281 9.4597 9.4597 9.5908 9.5908 10.4084 10.4084 10.6140 10.6140 10.8059 10.8059 10.8297 10.8297 12.1114 12.1114 12.2791 12.2791 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 0.1997 0.1997 0.0416 0.0416 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1649 ( 7406 PWs) bands (ev): -67.5514 -67.5514 -67.5452 -67.5452 -37.3533 -37.3533 -37.3360 -37.3360 -36.1909 -36.1909 -36.1785 -36.1785 -36.1073 -36.1073 -36.0787 -36.0787 1.1115 1.1115 2.0866 2.0866 4.8074 4.8074 5.3713 5.3713 5.6634 5.6634 7.2910 7.2910 7.5830 7.5830 7.7700 7.7700 8.5152 8.5152 8.6281 8.6281 9.4597 9.4597 9.5908 9.5908 10.4084 10.4084 10.6140 10.6140 10.8059 10.8059 10.8297 10.8297 12.1114 12.1114 12.2792 12.2792 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 0.1997 0.1997 0.0416 0.0416 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.3298 ( 7388 PWs) bands (ev): -67.5502 -67.5502 -67.5441 -67.5441 -37.3533 -37.3533 -37.3360 -37.3360 -36.1910 -36.1910 -36.1785 -36.1785 -36.1072 -36.1072 -36.0786 -36.0786 1.4895 1.4895 1.7030 1.7030 4.5443 4.5443 5.1833 5.1833 6.2304 6.2304 6.4711 6.4711 7.9682 7.9682 7.9923 7.9923 8.6557 8.6557 9.0158 9.0158 9.1316 9.1316 9.6819 9.6819 10.1532 10.1532 10.6020 10.6020 10.6991 10.6991 10.8239 10.8239 12.5214 12.5214 12.6149 12.6149 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 0.9984 0.9984 0.0623 0.0623 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1649 ( 7398 PWs) bands (ev): -67.5478 -67.5478 -67.5478 -67.5478 -37.3454 -37.3454 -37.3453 -37.3453 -36.1896 -36.1896 -36.1893 -36.1893 -36.0881 -36.0881 -36.0880 -36.0880 1.9118 1.9118 1.9141 1.9141 4.7823 4.7823 4.7867 4.7867 6.4172 6.4172 6.4194 6.4194 7.6546 7.6546 7.6757 7.6757 8.3439 8.3439 8.3592 8.3592 9.3773 9.3773 9.3829 9.3829 10.4249 10.4249 10.4280 10.4280 10.8484 10.8484 10.8582 10.8582 12.1683 12.1683 12.1808 12.1808 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 0.0109 0.0109 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7871 ev ! total energy = -443.40334949 Ry Harris-Foulkes estimate = -443.40334950 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.71208375 Ry hartree contribution = 201.60151670 Ry xc contribution = -64.11879934 Ry ewald contribution = -211.17329149 Ry smearing contrib. (-TS) = -0.00069160 Ry convergence has been achieved in 11 iterations Writing output data file MnAlGe.save init_run : 2.50s CPU 2.61s WALL ( 1 calls) electrons : 69.29s CPU 70.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.30s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.61s CPU 60.57s WALL ( 11 calls) sum_band : 8.97s CPU 9.09s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.66s CPU 0.68s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.32s WALL ( 1081 calls) cegterg : 55.11s CPU 55.73s WALL ( 517 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.22s WALL ( 517 calls) addusdens : 0.27s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 38.42s CPU 38.77s WALL ( 2064 calls) s_psi : 2.01s CPU 2.01s WALL ( 2064 calls) g_psi : 0.12s CPU 0.11s WALL ( 1500 calls) cdiaghg : 10.34s CPU 10.52s WALL ( 2017 calls) cegterg:over : 1.88s CPU 1.97s WALL ( 1500 calls) cegterg:upda : 1.78s CPU 1.79s WALL ( 1500 calls) cegterg:last : 0.72s CPU 0.61s WALL ( 517 calls) cdiaghg:chol : 0.57s CPU 0.63s WALL ( 2017 calls) cdiaghg:inve : 0.30s CPU 0.36s WALL ( 2017 calls) cdiaghg:para : 0.56s CPU 0.60s WALL ( 4034 calls) Called by h_psi: h_psi:vloc : 32.45s CPU 32.80s WALL ( 2064 calls) h_psi:vnl : 5.81s CPU 5.79s WALL ( 2064 calls) add_vuspsi : 3.02s CPU 2.98s WALL ( 2064 calls) General routines calbec : 3.70s CPU 3.76s WALL ( 2581 calls) fft : 0.04s CPU 0.05s WALL ( 224 calls) fftw : 36.53s CPU 37.01s WALL ( 339444 calls) Parallel routines fft_scatter : 12.79s CPU 12.91s WALL ( 339668 calls) PWSCF : 1m16.00s CPU 1m19.04s WALL This run was terminated on: 19:27: 7 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=