Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:47 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 43 26 8 1593 740 138 Max 44 27 9 1599 761 143 Sum 1549 941 303 57491 27063 4999 bravais-lattice index = 14 lattice parameter (alat) = 10.5808 a.u. unit-cell volume = 822.4966 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.580750 celldm(2)= 1.000000 celldm(3)= 1.029560 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.738344 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.738344 0.674424 0.000000 ) a(3) = ( 0.000000 0.000000 1.029560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.094777 -0.000000 ) b(2) = ( 0.000000 1.482746 -0.000000 ) b(3) = ( 0.000000 0.000000 0.971289 ) 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 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5147799 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5147799 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 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 0.2428222), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4856445), wk = 0.0069444 k( 4) = ( 0.0000000 0.2471244 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2471244 0.2428222), wk = 0.0277778 k( 6) = ( 0.0000000 0.2471244 -0.4856445), wk = 0.0138889 k( 7) = ( 0.0000000 0.4942488 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.4942488 0.2428222), wk = 0.0277778 k( 9) = ( 0.0000000 0.4942488 -0.4856445), wk = 0.0138889 k( 10) = ( 0.0000000 -0.7413731 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.7413731 0.2428222), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7413731 -0.4856445), wk = 0.0069444 k( 13) = ( 0.1666667 0.1824628 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1824628 0.2428222), wk = 0.0277778 k( 15) = ( 0.1666667 0.1824628 -0.4856445), wk = 0.0138889 k( 16) = ( 0.1666667 0.4295872 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.4295872 0.2428222), wk = 0.0277778 k( 18) = ( 0.1666667 0.4295872 -0.4856445), wk = 0.0138889 k( 19) = ( 0.1666667 0.6767116 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.6767116 0.2428222), wk = 0.0277778 k( 21) = ( 0.1666667 0.6767116 -0.4856445), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5589103 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5589103 0.2428222), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5589103 -0.4856445), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3117859 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3117859 0.2428222), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3117859 -0.4856445), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0646616 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0646616 0.2428222), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0646616 -0.4856445), wk = 0.0138889 k( 31) = ( 0.3333333 0.3649256 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.3649256 0.2428222), wk = 0.0277778 k( 33) = ( 0.3333333 0.3649256 -0.4856445), wk = 0.0138889 k( 34) = ( 0.3333333 0.6120500 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.6120500 0.2428222), wk = 0.0277778 k( 36) = ( 0.3333333 0.6120500 -0.4856445), wk = 0.0138889 k( 37) = ( 0.3333333 0.8591744 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.8591744 0.2428222), wk = 0.0277778 k( 39) = ( 0.3333333 0.8591744 -0.4856445), wk = 0.0138889 k( 40) = ( 0.3333333 -0.3764475 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.3764475 0.2428222), wk = 0.0277778 k( 42) = ( 0.3333333 -0.3764475 -0.4856445), wk = 0.0138889 k( 43) = ( 0.3333333 -0.1293231 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1293231 0.2428222), wk = 0.0277778 k( 45) = ( 0.3333333 -0.1293231 -0.4856445), wk = 0.0138889 k( 46) = ( 0.3333333 0.1178013 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.1178013 0.2428222), wk = 0.0277778 k( 48) = ( 0.3333333 0.1178013 -0.4856445), wk = 0.0138889 k( 49) = ( -0.5000000 -0.5473885 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5473885 0.2428222), wk = 0.0138889 k( 51) = ( -0.5000000 -0.5473885 -0.4856445), wk = 0.0069444 k( 52) = ( -0.5000000 -0.3002641 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.3002641 0.2428222), wk = 0.0277778 k( 54) = ( -0.5000000 -0.3002641 -0.4856445), wk = 0.0138889 k( 55) = ( -0.5000000 -0.0531397 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.0531397 0.2428222), wk = 0.0277778 k( 57) = ( -0.5000000 -0.0531397 -0.4856445), wk = 0.0138889 k( 58) = ( -0.5000000 -1.2887616 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.2887616 0.2428222), wk = 0.0138889 k( 60) = ( -0.5000000 -1.2887616 -0.4856445), wk = 0.0069444 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 = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 57491 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27063 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 196, 44) NL pseudopotentials 0.25 Mb ( 98, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1599) G-vector shells 0.01 Mb ( 794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 196, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.98593, renormalised to 36.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.4 total cpu time spent up to now is 17.6 secs total energy = -200.95646969 Ry Harris-Foulkes estimate = -200.98149940 Ry estimated scf accuracy < 0.05851892 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.9 secs total energy = -200.96232001 Ry Harris-Foulkes estimate = -200.97234718 Ry estimated scf accuracy < 0.01660850 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30.2 secs total energy = -200.96663586 Ry Harris-Foulkes estimate = -200.96865312 Ry estimated scf accuracy < 0.00446964 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 3.3 total cpu time spent up to now is 36.3 secs total energy = -200.96750307 Ry Harris-Foulkes estimate = -200.96786709 Ry estimated scf accuracy < 0.00076616 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 3.9 total cpu time spent up to now is 42.8 secs total energy = -200.96768283 Ry Harris-Foulkes estimate = -200.96768698 Ry estimated scf accuracy < 0.00001236 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 3.3 total cpu time spent up to now is 49.0 secs total energy = -200.96768715 Ry Harris-Foulkes estimate = -200.96768717 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 3.9 total cpu time spent up to now is 56.3 secs total energy = -200.96768729 Ry Harris-Foulkes estimate = -200.96768730 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 62.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3385 PWs) bands (ev): -32.5900 -32.5900 -32.5622 -32.5622 -13.6619 -13.6619 -13.5609 -13.5609 -12.2947 -12.2947 -12.1887 -12.1887 -12.1765 -12.1765 -12.0553 -12.0553 -1.0801 -1.0801 1.0768 1.0768 4.7708 4.7708 6.1787 6.1787 7.1474 7.1474 7.3776 7.3776 7.9539 7.9539 8.0807 8.0807 8.1049 8.1049 9.0686 9.0686 10.5645 10.5645 10.9952 10.9952 12.0303 12.0303 12.0564 12.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2428 ( 3392 PWs) bands (ev): -32.5860 -32.5860 -32.5663 -32.5663 -13.6480 -13.6480 -13.5765 -13.5765 -12.2771 -12.2771 -12.2056 -12.2056 -12.1591 -12.1591 -12.0777 -12.0777 -0.8182 -0.8182 0.6826 0.6826 4.9985 4.9985 6.3961 6.3961 6.9924 6.9924 7.2900 7.2900 7.7425 7.7425 8.0651 8.0651 8.5123 8.5123 9.0001 9.0001 10.5227 10.5227 11.1820 11.1820 11.3539 11.3539 11.8448 11.8448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4856 ( 3406 PWs) bands (ev): -32.5762 -32.5762 -32.5762 -32.5762 -13.6130 -13.6130 -13.6130 -13.6130 -12.2386 -12.2386 -12.2386 -12.2386 -12.1233 -12.1233 -12.1233 -12.1233 -0.1295 -0.1295 -0.1295 -0.1295 5.7356 5.7356 5.7356 5.7356 7.2789 7.2789 7.2789 7.2789 7.7498 7.7498 7.7498 7.7498 8.8497 8.8497 8.8497 8.8497 10.8181 10.8181 10.8181 10.8181 11.3645 11.3645 11.3645 11.3645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2471-0.0000 ( 3384 PWs) bands (ev): -32.5870 -32.5870 -32.5628 -32.5628 -13.6602 -13.6602 -13.5733 -13.5733 -12.2835 -12.2835 -12.2049 -12.2049 -12.1814 -12.1814 -12.0807 -12.0807 -0.8020 -0.8020 1.2450 1.2450 4.9545 4.9545 5.0500 5.0500 6.5252 6.5252 7.1073 7.1073 7.8899 7.8899 8.2651 8.2651 8.9683 8.9683 9.7056 9.7056 9.8938 9.8938 10.4611 10.4611 11.7474 11.7474 12.0736 12.0736 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 0.9850 0.9850 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2471 0.2428 ( 3402 PWs) bands (ev): -32.5835 -32.5835 -32.5664 -32.5664 -13.6487 -13.6487 -13.5872 -13.5872 -12.2766 -12.2766 -12.2092 -12.2092 -12.1734 -12.1734 -12.0937 -12.0937 -0.5478 -0.5478 0.8901 0.8901 4.9677 4.9677 5.2063 5.2063 6.9555 6.9555 7.1114 7.1114 7.4355 7.4355 8.0825 8.0825 8.5362 8.5362 9.6778 9.6778 10.5206 10.5206 10.9857 10.9857 11.5033 11.5033 12.1876 12.1876 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2471-0.4856 ( 3386 PWs) bands (ev): -32.5749 -32.5749 -32.5749 -32.5749 -13.6212 -13.6212 -13.6171 -13.6171 -12.2660 -12.2660 -12.2220 -12.2220 -12.1535 -12.1535 -12.1141 -12.1141 0.1187 0.1187 0.1202 0.1202 5.2730 5.2730 5.2884 5.2884 6.8286 6.8286 6.8403 6.8403 7.7034 7.7034 7.7074 7.7074 8.8819 8.8819 8.9117 8.9117 11.2662 11.2662 11.2755 11.2755 12.0946 12.0949 12.1303 12.1304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4942-0.0000 ( 3374 PWs) bands (ev): -32.5794 -32.5794 -32.5655 -32.5655 -13.6529 -13.6529 -13.6033 -13.6033 -12.2571 -12.2571 -12.2309 -12.2309 -12.1952 -12.1952 -12.1349 -12.1349 -0.0678 -0.0678 1.6305 1.6305 3.3860 3.3860 5.5202 5.5202 5.9406 5.9406 6.8535 6.8535 7.7527 7.7527 8.0081 8.0081 8.6542 8.6542 8.8249 8.8249 9.8342 9.8342 10.5128 10.5128 11.8092 11.8092 12.6158 12.6158 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4942 0.2428 ( 3384 PWs) bands (ev): -32.5774 -32.5774 -32.5675 -32.5675 -13.6476 -13.6476 -13.6124 -13.6124 -12.2796 -12.2796 -12.2259 -12.2259 -12.1871 -12.1871 -12.1246 -12.1246 0.1655 0.1655 1.3937 1.3937 3.5927 3.5927 4.8057 4.8057 6.1544 6.1544 7.0845 7.0845 7.7729 7.7729 7.9369 7.9369 8.3844 8.3844 9.0684 9.0684 10.0989 10.0989 10.9335 10.9335 11.4478 11.4478 12.5581 12.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4942-0.4856 ( 3390 PWs) bands (ev): -32.5724 -32.5724 -32.5724 -32.5724 -13.6340 -13.6340 -13.6299 -13.6299 -12.2865 -12.2865 -12.2473 -12.2473 -12.1586 -12.1586 -12.1240 -12.1240 0.7644 0.7644 0.7665 0.7665 4.1337 4.1337 4.1413 4.1413 6.4458 6.4458 6.4626 6.4626 8.0124 8.0124 8.0389 8.0389 8.5106 8.5106 8.5320 8.5320 11.4845 11.4845 11.5035 11.5035 11.7575 11.7575 11.7818 11.7818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7414 0.0000 ( 3372 PWs) bands (ev): -32.5714 -32.5714 -32.5710 -32.5710 -13.6365 -13.6365 -13.6315 -13.6315 -12.2445 -12.2445 -12.2398 -12.2398 -12.1880 -12.1880 -12.1783 -12.1783 0.5429 0.5429 1.8620 1.8620 2.4854 2.4854 5.4950 5.4950 6.2832 6.2832 6.8392 6.8392 7.0832 7.0832 7.8199 7.8199 8.0712 8.0712 8.8119 8.8119 9.5964 9.5964 10.6064 10.6064 12.0202 12.0202 13.2341 13.2342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7414 0.2428 ( 3372 PWs) bands (ev): -32.5713 -32.5713 -32.5710 -32.5710 -13.6382 -13.6382 -13.6345 -13.6345 -12.2805 -12.2805 -12.2456 -12.2456 -12.1780 -12.1780 -12.1438 -12.1438 0.7536 0.7536 1.7265 1.7265 2.7197 2.7197 4.5239 4.5239 6.0497 6.0497 7.1219 7.1219 7.3253 7.3253 8.2909 8.2909 8.3298 8.3298 8.8093 8.8093 9.3554 9.3554 10.9671 10.9671 12.1967 12.1967 12.5308 12.5309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7414-0.4856 ( 3388 PWs) bands (ev): -32.5712 -32.5712 -32.5712 -32.5712 -13.6387 -13.6387 -13.6387 -13.6387 -12.2814 -12.2814 -12.2814 -12.2814 -12.1412 -12.1412 -12.1412 -12.1412 1.2670 1.2670 1.2670 1.2670 3.4173 3.4173 3.4173 3.4173 6.4420 6.4420 6.4420 6.4420 7.7463 7.7463 7.7463 7.7463 8.7309 8.7309 8.7309 8.7309 10.8695 10.8695 10.8695 10.8695 11.9969 11.9969 11.9969 11.9969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825-0.0000 ( 3384 PWs) bands (ev): -32.5870 -32.5870 -32.5628 -32.5628 -13.6602 -13.6602 -13.5733 -13.5733 -12.2835 -12.2835 -12.2049 -12.2049 -12.1814 -12.1814 -12.0807 -12.0807 -0.8020 -0.8020 1.2450 1.2450 4.9545 4.9545 5.0500 5.0500 6.5252 6.5252 7.1073 7.1073 7.8899 7.8899 8.2651 8.2651 8.9683 8.9683 9.7056 9.7056 9.8938 9.8938 10.4611 10.4611 11.7474 11.7474 12.0736 12.0737 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 0.9850 0.9850 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825 0.2428 ( 3402 PWs) bands (ev): -32.5835 -32.5835 -32.5664 -32.5664 -13.6487 -13.6487 -13.5872 -13.5872 -12.2766 -12.2766 -12.2092 -12.2092 -12.1734 -12.1734 -12.0937 -12.0937 -0.5478 -0.5478 0.8901 0.8901 4.9677 4.9677 5.2063 5.2063 6.9555 6.9555 7.1114 7.1114 7.4355 7.4355 8.0825 8.0825 8.5362 8.5362 9.6778 9.6778 10.5206 10.5206 10.9857 10.9857 11.5033 11.5033 12.1876 12.1876 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825-0.4856 ( 3386 PWs) bands (ev): -32.5749 -32.5749 -32.5749 -32.5749 -13.6212 -13.6212 -13.6171 -13.6171 -12.2660 -12.2660 -12.2220 -12.2220 -12.1535 -12.1535 -12.1141 -12.1141 0.1187 0.1187 0.1202 0.1202 5.2730 5.2730 5.2884 5.2884 6.8286 6.8286 6.8403 6.8403 7.7034 7.7034 7.7074 7.7074 8.8819 8.8819 8.9117 8.9117 11.2662 11.2662 11.2755 11.2755 12.0947 12.0948 12.1303 12.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4296-0.0000 ( 3379 PWs) bands (ev): -32.5795 -32.5795 -32.5653 -32.5653 -13.6537 -13.6537 -13.6014 -13.6014 -12.2580 -12.2580 -12.2306 -12.2306 -12.1924 -12.1924 -12.1344 -12.1344 -0.1522 -0.1522 1.6459 1.6459 3.3841 3.3841 5.5521 5.5521 5.8229 5.8229 7.0125 7.0125 7.9275 7.9275 8.0928 8.0928 8.7725 8.7725 9.0283 9.0283 9.5599 9.5599 10.8865 10.8865 11.5757 11.5757 12.4343 12.4353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4296 0.2428 ( 3397 PWs) bands (ev): -32.5775 -32.5775 -32.5675 -32.5675 -13.6480 -13.6480 -13.6109 -13.6109 -12.2788 -12.2788 -12.2245 -12.2245 -12.1871 -12.1871 -12.1243 -12.1243 0.0880 0.0880 1.3789 1.3789 3.5853 3.5853 4.7621 4.7621 6.3726 6.3726 7.2162 7.2162 7.7735 7.7735 8.1810 8.1810 8.4146 8.4146 8.8426 8.8426 10.1966 10.1966 10.8048 10.8048 11.3464 11.3464 12.5557 12.5557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4296-0.4856 ( 3414 PWs) bands (ev): -32.5725 -32.5725 -32.5725 -32.5725 -13.6332 -13.6332 -13.6296 -13.6296 -12.2833 -12.2833 -12.2486 -12.2486 -12.1562 -12.1562 -12.1258 -12.1258 0.7092 0.7092 0.7102 0.7102 4.0975 4.0975 4.1084 4.1084 6.8761 6.8761 6.8784 6.8784 7.8905 7.8905 7.9244 7.9244 8.2981 8.2981 8.3460 8.3460 11.3993 11.3993 11.4136 11.4136 12.1971 12.1972 12.2411 12.2411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6767-0.0000 ( 3374 PWs) bands (ev): -32.5714 -32.5714 -32.5710 -32.5710 -13.6366 -13.6366 -13.6314 -13.6314 -12.2452 -12.2452 -12.2391 -12.2391 -12.1867 -12.1867 -12.1795 -12.1795 0.5435 0.5435 1.8633 1.8633 2.4909 2.4909 5.4233 5.4233 6.2829 6.2829 6.8441 6.8441 7.0831 7.0831 7.7068 7.7068 8.4622 8.4622 8.7216 8.7216 9.7668 9.7668 10.4111 10.4111 11.8767 11.8767 12.9575 12.9575 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 0.4226 0.4226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6767 0.2428 ( 3379 PWs) bands (ev): -32.5713 -32.5713 -32.5710 -32.5710 -13.6383 -13.6383 -13.6344 -13.6344 -12.2808 -12.2808 -12.2452 -12.2452 -12.1782 -12.1782 -12.1438 -12.1438 0.7553 0.7553 1.7300 1.7300 2.7217 2.7217 4.4778 4.4778 6.0547 6.0547 7.1087 7.1087 7.3860 7.3860 8.1491 8.1491 8.5285 8.5285 9.0132 9.0132 9.2425 9.2425 10.9039 10.9039 11.7136 11.7136 12.4904 12.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6767-0.4856 ( 3376 PWs) bands (ev): -32.5712 -32.5712 -32.5712 -32.5712 -13.6392 -13.6392 -13.6382 -13.6382 -12.2856 -12.2856 -12.2771 -12.2771 -12.1451 -12.1451 -12.1376 -12.1376 1.2661 1.2661 1.2766 1.2766 3.3954 3.3954 3.4099 3.4099 6.4011 6.4011 6.4255 6.4255 7.9251 7.9251 7.9666 7.9666 8.5790 8.5790 8.5940 8.5940 10.9322 10.9322 10.9550 10.9550 11.7633 11.7633 11.7713 11.7713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5589 0.0000 ( 3375 PWs) bands (ev): -32.5792 -32.5792 -32.5656 -32.5656 -13.6510 -13.6510 -13.6073 -13.6073 -12.2551 -12.2551 -12.2312 -12.2312 -12.2011 -12.2011 -12.1362 -12.1362 0.1243 0.1243 1.5792 1.5792 3.3901 3.3901 5.4578 5.4578 6.1960 6.1960 6.5735 6.5735 7.1728 7.1728 7.9078 7.9078 8.4315 8.4315 8.9492 8.9492 10.1704 10.1704 10.4413 10.4413 12.2620 12.2620 12.2809 12.2809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5589 0.2428 ( 3362 PWs) bands (ev): -32.5771 -32.5771 -32.5676 -32.5676 -13.6467 -13.6467 -13.6155 -13.6155 -12.2813 -12.2813 -12.2281 -12.2281 -12.1875 -12.1875 -12.1253 -12.1253 0.3402 0.3402 1.4137 1.4137 3.6101 3.6101 4.8796 4.8796 5.7405 5.7405 6.6417 6.6417 7.6761 7.6761 8.1736 8.1736 8.3393 8.3393 9.2187 9.2187 10.0138 10.0138 10.8975 10.8975 11.9057 11.9057 12.3771 12.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5589-0.4856 ( 3380 PWs) bands (ev): -32.5724 -32.5724 -32.5724 -32.5724 -13.6357 -13.6357 -13.6305 -13.6305 -12.2927 -12.2927 -12.2443 -12.2443 -12.1634 -12.1634 -12.1208 -12.1208 0.8817 0.8817 0.8907 0.8907 4.2148 4.2148 4.2169 4.2169 5.7800 5.7800 5.8060 5.8060 8.3442 8.3442 8.3698 8.3698 8.7544 8.7544 8.7642 8.7642 10.8138 10.8138 10.8370 10.8370 11.8526 11.8526 11.8683 11.8683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118 0.0000 ( 3372 PWs) bands (ev): -32.5867 -32.5867 -32.5630 -32.5630 -13.6589 -13.6589 -13.5780 -13.5780 -12.2808 -12.2808 -12.2069 -12.2069 -12.1890 -12.1890 -12.0819 -12.0819 -0.5813 -0.5813 1.2232 1.2232 4.8601 4.8601 4.9571 4.9571 5.9664 5.9664 7.2101 7.2101 7.9743 7.9743 8.1850 8.1850 8.9418 8.9418 9.5548 9.5548 10.4192 10.4192 10.9288 10.9288 11.8328 11.8328 12.0467 12.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118 0.2428 ( 3389 PWs) bands (ev): -32.5833 -32.5833 -32.5665 -32.5665 -13.6484 -13.6484 -13.5910 -13.5910 -12.2774 -12.2774 -12.2156 -12.2156 -12.1741 -12.1741 -12.0937 -12.0937 -0.3431 -0.3431 0.9551 0.9551 4.5624 4.5624 5.0823 5.0823 6.6575 6.6575 7.1747 7.1747 7.2739 7.2739 8.3296 8.3296 8.7930 8.7930 9.7204 9.7204 10.5839 10.5839 11.3194 11.3194 11.6723 11.6723 12.0318 12.0318 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 0.9567 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118-0.4856 ( 3398 PWs) bands (ev): -32.5749 -32.5749 -32.5749 -32.5749 -13.6233 -13.6233 -13.6186 -13.6186 -12.2723 -12.2723 -12.2251 -12.2251 -12.1536 -12.1536 -12.1116 -12.1116 0.2759 0.2759 0.2796 0.2796 4.8872 4.8872 4.8967 4.8967 6.5529 6.5529 6.5734 6.5734 8.1936 8.1936 8.2020 8.2020 9.0812 9.0812 9.0868 9.0868 11.1677 11.1677 11.1745 11.1745 11.6832 11.6832 11.6938 11.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647-0.0000 ( 3385 PWs) bands (ev): -32.5899 -32.5899 -32.5623 -32.5623 -13.6612 -13.6612 -13.5639 -13.5639 -12.2933 -12.2933 -12.1900 -12.1900 -12.1813 -12.1813 -12.0561 -12.0561 -0.9498 -0.9498 1.0810 1.0810 4.7074 4.7074 5.6416 5.6416 6.8578 6.8578 7.2789 7.2789 8.0859 8.0859 8.2021 8.2021 9.1729 9.1729 9.1930 9.1930 10.7418 10.7419 10.8438 10.8438 11.3828 11.3828 12.2453 12.2455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647 0.2428 ( 3381 PWs) bands (ev): -32.5859 -32.5859 -32.5663 -32.5663 -13.6479 -13.6479 -13.5790 -13.5790 -12.2772 -12.2772 -12.2101 -12.2101 -12.1598 -12.1598 -12.0774 -12.0774 -0.6963 -0.6963 0.7341 0.7341 4.6539 4.6539 5.8947 5.8947 6.9997 6.9997 7.4159 7.4159 8.0000 8.0000 8.4371 8.4371 8.6157 8.6157 9.1927 9.1927 10.8853 10.8853 10.9858 10.9858 11.2261 11.2261 11.6135 11.6135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647-0.4856 ( 3418 PWs) bands (ev): -32.5762 -32.5762 -32.5762 -32.5762 -13.6143 -13.6143 -13.6143 -13.6143 -12.2421 -12.2421 -12.2421 -12.2421 -12.1221 -12.1221 -12.1221 -12.1221 -0.0313 -0.0313 -0.0313 -0.0313 5.2118 5.2118 5.2118 5.2118 7.7058 7.7058 7.7058 7.7058 7.8722 7.8722 7.8722 7.8722 9.0337 9.0337 9.0337 9.0337 10.3775 10.3775 10.3775 10.3775 11.7374 11.7374 11.7375 11.7376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3649-0.0000 ( 3374 PWs) bands (ev): -32.5794 -32.5794 -32.5655 -32.5655 -13.6529 -13.6529 -13.6033 -13.6033 -12.2571 -12.2571 -12.2309 -12.2309 -12.1952 -12.1952 -12.1349 -12.1349 -0.0678 -0.0678 1.6305 1.6305 3.3860 3.3860 5.5202 5.5202 5.9406 5.9406 6.8535 6.8535 7.7527 7.7527 8.0081 8.0081 8.6542 8.6542 8.8249 8.8249 9.8342 9.8342 10.5128 10.5128 11.8092 11.8092 12.6158 12.6158 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3649 0.2428 ( 3384 PWs) bands (ev): -32.5774 -32.5774 -32.5675 -32.5675 -13.6476 -13.6476 -13.6124 -13.6124 -12.2796 -12.2796 -12.2259 -12.2259 -12.1871 -12.1871 -12.1246 -12.1246 0.1655 0.1655 1.3937 1.3937 3.5927 3.5927 4.8057 4.8057 6.1544 6.1544 7.0845 7.0845 7.7729 7.7729 7.9369 7.9369 8.3844 8.3844 9.0684 9.0684 10.0989 10.0989 10.9335 10.9335 11.4478 11.4478 12.5581 12.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3649-0.4856 ( 3390 PWs) bands (ev): -32.5724 -32.5724 -32.5724 -32.5724 -13.6340 -13.6340 -13.6299 -13.6299 -12.2865 -12.2865 -12.2473 -12.2473 -12.1586 -12.1586 -12.1240 -12.1240 0.7644 0.7644 0.7665 0.7665 4.1337 4.1337 4.1413 4.1413 6.4458 6.4458 6.4626 6.4626 8.0124 8.0124 8.0389 8.0389 8.5106 8.5106 8.5320 8.5320 11.4845 11.4845 11.5035 11.5035 11.7575 11.7575 11.7818 11.7818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6121-0.0000 ( 3374 PWs) bands (ev): -32.5714 -32.5714 -32.5710 -32.5710 -13.6366 -13.6366 -13.6314 -13.6314 -12.2452 -12.2452 -12.2391 -12.2391 -12.1867 -12.1867 -12.1795 -12.1795 0.5435 0.5435 1.8633 1.8633 2.4909 2.4909 5.4233 5.4233 6.2829 6.2829 6.8441 6.8441 7.0831 7.0831 7.7068 7.7068 8.4622 8.4622 8.7216 8.7216 9.7668 9.7668 10.4111 10.4111 11.8767 11.8767 12.9575 12.9575 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 0.4226 0.4226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6121 0.2428 ( 3379 PWs) bands (ev): -32.5713 -32.5713 -32.5710 -32.5710 -13.6383 -13.6383 -13.6344 -13.6344 -12.2808 -12.2808 -12.2452 -12.2452 -12.1782 -12.1782 -12.1438 -12.1438 0.7553 0.7553 1.7300 1.7300 2.7217 2.7217 4.4778 4.4778 6.0547 6.0547 7.1087 7.1087 7.3860 7.3860 8.1491 8.1491 8.5285 8.5285 9.0132 9.0132 9.2425 9.2425 10.9039 10.9039 11.7136 11.7136 12.4904 12.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6121-0.4856 ( 3376 PWs) bands (ev): -32.5712 -32.5712 -32.5712 -32.5712 -13.6392 -13.6392 -13.6382 -13.6382 -12.2856 -12.2856 -12.2771 -12.2771 -12.1451 -12.1451 -12.1376 -12.1376 1.2661 1.2661 1.2766 1.2766 3.3954 3.3954 3.4099 3.4099 6.4011 6.4011 6.4255 6.4255 7.9251 7.9251 7.9666 7.9666 8.5790 8.5790 8.5940 8.5940 10.9322 10.9322 10.9550 10.9550 11.7633 11.7633 11.7713 11.7713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8592-0.0000 ( 3382 PWs) bands (ev): -32.5790 -32.5790 -32.5658 -32.5658 -13.6499 -13.6499 -13.6094 -13.6094 -12.2541 -12.2541 -12.2311 -12.2311 -12.2041 -12.2041 -12.1369 -12.1369 0.2372 0.2372 1.5372 1.5372 3.3942 3.3942 5.4271 5.4271 6.2559 6.2559 6.6292 6.6292 6.7680 6.7680 7.8845 7.8845 8.3187 8.3187 9.1515 9.1515 10.0671 10.0671 10.8094 10.8094 11.8690 11.8691 12.4824 12.4824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8592 0.2428 ( 3372 PWs) bands (ev): -32.5771 -32.5771 -32.5677 -32.5677 -13.6461 -13.6461 -13.6172 -13.6172 -12.2823 -12.2823 -12.2290 -12.2290 -12.1879 -12.1879 -12.1257 -12.1257 0.4415 0.4415 1.4147 1.4147 3.6235 3.6235 4.8933 4.8933 5.5632 5.5632 6.4050 6.4050 7.7089 7.7089 8.1324 8.1324 8.5511 8.5511 9.3615 9.3615 9.7541 9.7541 11.0226 11.0226 12.1119 12.1119 12.1949 12.1949 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 0.6500 0.6500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8592-0.4856 ( 3374 PWs) bands (ev): -32.5724 -32.5724 -32.5724 -32.5724 -13.6365 -13.6365 -13.6308 -13.6308 -12.2957 -12.2957 -12.2426 -12.2426 -12.1660 -12.1660 -12.1192 -12.1192 0.9456 0.9456 0.9587 0.9587 4.2601 4.2601 4.2697 4.2697 5.4834 5.4834 5.5090 5.5090 8.6257 8.6257 8.6587 8.6587 8.7869 8.7869 8.8044 8.8044 10.4876 10.4876 10.5171 10.5171 11.6951 11.6951 11.7096 11.7096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3764 0.0000 ( 3388 PWs) bands (ev): -32.5865 -32.5865 -32.5631 -32.5631 -13.6574 -13.6574 -13.5828 -13.5828 -12.2775 -12.2775 -12.2102 -12.2102 -12.1959 -12.1959 -12.0832 -12.0832 -0.3031 -0.3031 1.1306 1.1306 4.7720 4.7720 4.8683 4.8683 5.7808 5.7808 6.7703 6.7703 7.9381 7.9381 8.1272 8.1272 9.3951 9.3951 9.7755 9.7755 10.5446 10.5446 11.0072 11.0072 11.5416 11.5416 11.9291 11.9291 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 0.2778 0.2778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3764 0.2428 ( 3380 PWs) bands (ev): -32.5831 -32.5831 -32.5665 -32.5665 -13.6479 -13.6479 -13.5950 -13.5950 -12.2779 -12.2779 -12.2222 -12.2222 -12.1744 -12.1744 -12.0937 -12.0937 -0.0908 -0.0908 0.9856 0.9856 4.2264 4.2264 4.9219 4.9219 6.3722 6.3722 7.1466 7.1466 7.2872 7.2872 8.1906 8.1906 9.4978 9.4978 10.0006 10.0006 10.5652 10.5652 10.9003 10.9003 11.5828 11.5828 11.7580 11.7580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3764-0.4856 ( 3384 PWs) bands (ev): -32.5748 -32.5748 -32.5748 -32.5748 -13.6253 -13.6253 -13.6202 -13.6202 -12.2783 -12.2783 -12.2282 -12.2282 -12.1537 -12.1537 -12.1094 -12.1094 0.4533 0.4533 0.4599 0.4599 4.4986 4.4986 4.4999 4.4999 6.4262 6.4262 6.4468 6.4468 8.4221 8.4221 8.4462 8.4462 9.5459 9.5459 9.5840 9.5840 10.8689 10.8689 10.8833 10.8833 11.2884 11.2884 11.3048 11.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293-0.0000 ( 3398 PWs) bands (ev): -32.5897 -32.5897 -32.5625 -32.5625 -13.6596 -13.6596 -13.5700 -13.5700 -12.2897 -12.2897 -12.1964 -12.1964 -12.1877 -12.1877 -12.0579 -12.0579 -0.6358 -0.6358 1.0215 1.0215 4.5885 4.5885 5.1791 5.1791 5.9965 5.9965 7.5985 7.5985 8.0674 8.0674 8.7266 8.7266 9.4232 9.4232 10.4430 10.4430 10.4763 10.4763 11.0535 11.0535 11.5036 11.5036 11.5612 11.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293 0.2428 ( 3384 PWs) bands (ev): -32.5857 -32.5857 -32.5664 -32.5664 -13.6476 -13.6476 -13.5841 -13.5841 -12.2770 -12.2770 -12.2199 -12.2199 -12.1608 -12.1608 -12.0771 -12.0771 -0.4071 -0.4071 0.8099 0.8099 4.1168 4.1168 5.2421 5.2421 6.9492 6.9492 7.7297 7.7297 7.8854 7.8854 8.8081 8.8081 8.9378 8.9378 10.2517 10.2517 10.5180 10.5180 11.0747 11.0747 11.3524 11.3524 11.4870 11.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293-0.4856 ( 3382 PWs) bands (ev): -32.5760 -32.5760 -32.5760 -32.5760 -13.6168 -13.6168 -13.6168 -13.6168 -12.2489 -12.2489 -12.2489 -12.2489 -12.1200 -12.1200 -12.1200 -12.1200 0.1879 0.1879 0.1879 0.1879 4.4971 4.4971 4.4971 4.4971 7.9906 7.9906 7.9906 7.9906 8.1518 8.1518 8.1518 8.1518 9.4534 9.4534 9.4534 9.4534 10.3537 10.3537 10.3537 10.3537 11.3748 11.3748 11.3748 11.3748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1178-0.0000 ( 3372 PWs) bands (ev): -32.5867 -32.5867 -32.5630 -32.5630 -13.6589 -13.6589 -13.5780 -13.5780 -12.2808 -12.2808 -12.2069 -12.2069 -12.1890 -12.1890 -12.0819 -12.0819 -0.5813 -0.5813 1.2232 1.2232 4.8601 4.8601 4.9571 4.9571 5.9664 5.9664 7.2101 7.2101 7.9743 7.9743 8.1850 8.1850 8.9418 8.9418 9.5548 9.5548 10.4192 10.4192 10.9288 10.9288 11.8328 11.8328 12.0467 12.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1178 0.2428 ( 3389 PWs) bands (ev): -32.5833 -32.5833 -32.5665 -32.5665 -13.6484 -13.6484 -13.5910 -13.5910 -12.2774 -12.2774 -12.2156 -12.2156 -12.1741 -12.1741 -12.0937 -12.0937 -0.3431 -0.3431 0.9551 0.9551 4.5624 4.5624 5.0823 5.0823 6.6575 6.6575 7.1747 7.1747 7.2739 7.2739 8.3296 8.3296 8.7930 8.7930 9.7204 9.7204 10.5839 10.5839 11.3194 11.3194 11.6723 11.6723 12.0318 12.0318 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 0.9567 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1178-0.4856 ( 3398 PWs) bands (ev): -32.5749 -32.5749 -32.5749 -32.5749 -13.6233 -13.6233 -13.6186 -13.6186 -12.2723 -12.2723 -12.2251 -12.2251 -12.1536 -12.1536 -12.1116 -12.1116 0.2759 0.2759 0.2796 0.2796 4.8872 4.8872 4.8967 4.8967 6.5529 6.5529 6.5734 6.5734 8.1936 8.1936 8.2020 8.2020 9.0812 9.0812 9.0868 9.0868 11.1677 11.1677 11.1745 11.1745 11.6832 11.6832 11.6938 11.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5474 0.0000 ( 3372 PWs) bands (ev): -32.5714 -32.5714 -32.5710 -32.5710 -13.6365 -13.6365 -13.6315 -13.6315 -12.2445 -12.2445 -12.2398 -12.2398 -12.1880 -12.1880 -12.1783 -12.1783 0.5429 0.5429 1.8620 1.8620 2.4854 2.4854 5.4950 5.4950 6.2832 6.2832 6.8392 6.8392 7.0832 7.0832 7.8199 7.8199 8.0712 8.0712 8.8119 8.8119 9.5964 9.5964 10.6064 10.6064 12.0202 12.0202 13.2341 13.2342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5474 0.2428 ( 3372 PWs) bands (ev): -32.5713 -32.5713 -32.5710 -32.5710 -13.6382 -13.6382 -13.6345 -13.6345 -12.2805 -12.2805 -12.2456 -12.2456 -12.1780 -12.1780 -12.1438 -12.1438 0.7536 0.7536 1.7265 1.7265 2.7197 2.7197 4.5239 4.5239 6.0497 6.0497 7.1219 7.1219 7.3253 7.3253 8.2909 8.2909 8.3298 8.3298 8.8093 8.8093 9.3554 9.3554 10.9671 10.9671 12.1967 12.1967 12.5308 12.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5474-0.4856 ( 3388 PWs) bands (ev): -32.5712 -32.5712 -32.5712 -32.5712 -13.6387 -13.6387 -13.6387 -13.6387 -12.2814 -12.2814 -12.2814 -12.2814 -12.1412 -12.1412 -12.1412 -12.1412 1.2670 1.2670 1.2670 1.2670 3.4173 3.4173 3.4173 3.4173 6.4420 6.4420 6.4420 6.4420 7.7463 7.7463 7.7463 7.7463 8.7309 8.7309 8.7309 8.7309 10.8695 10.8695 10.8695 10.8695 11.9969 11.9969 11.9969 11.9969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3003 0.0000 ( 3375 PWs) bands (ev): -32.5792 -32.5792 -32.5656 -32.5656 -13.6510 -13.6510 -13.6073 -13.6073 -12.2551 -12.2551 -12.2312 -12.2312 -12.2011 -12.2011 -12.1362 -12.1362 0.1243 0.1243 1.5792 1.5792 3.3901 3.3901 5.4578 5.4578 6.1960 6.1960 6.5735 6.5735 7.1728 7.1728 7.9078 7.9078 8.4315 8.4315 8.9492 8.9492 10.1704 10.1704 10.4413 10.4413 12.2620 12.2620 12.2809 12.2809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3003 0.2428 ( 3362 PWs) bands (ev): -32.5771 -32.5771 -32.5676 -32.5676 -13.6467 -13.6467 -13.6155 -13.6155 -12.2813 -12.2813 -12.2281 -12.2281 -12.1875 -12.1875 -12.1253 -12.1253 0.3402 0.3402 1.4137 1.4137 3.6101 3.6101 4.8796 4.8796 5.7405 5.7405 6.6417 6.6417 7.6761 7.6761 8.1736 8.1736 8.3393 8.3393 9.2187 9.2187 10.0138 10.0138 10.8975 10.8975 11.9057 11.9057 12.3771 12.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3003-0.4856 ( 3380 PWs) bands (ev): -32.5724 -32.5724 -32.5724 -32.5724 -13.6357 -13.6357 -13.6305 -13.6305 -12.2927 -12.2927 -12.2443 -12.2443 -12.1634 -12.1634 -12.1208 -12.1208 0.8817 0.8817 0.8907 0.8907 4.2148 4.2148 4.2169 4.2169 5.7800 5.7800 5.8060 5.8060 8.3442 8.3442 8.3698 8.3698 8.7544 8.7544 8.7642 8.7642 10.8138 10.8138 10.8370 10.8370 11.8526 11.8526 11.8683 11.8683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0531 0.0000 ( 3388 PWs) bands (ev): -32.5865 -32.5865 -32.5631 -32.5631 -13.6574 -13.6574 -13.5828 -13.5828 -12.2775 -12.2775 -12.2102 -12.2102 -12.1959 -12.1959 -12.0832 -12.0832 -0.3031 -0.3031 1.1306 1.1306 4.7720 4.7720 4.8683 4.8683 5.7808 5.7808 6.7703 6.7703 7.9381 7.9381 8.1272 8.1272 9.3951 9.3951 9.7755 9.7755 10.5446 10.5446 11.0072 11.0072 11.5416 11.5416 11.9291 11.9291 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 0.2778 0.2778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0531 0.2428 ( 3380 PWs) bands (ev): -32.5831 -32.5831 -32.5665 -32.5665 -13.6479 -13.6479 -13.5950 -13.5950 -12.2779 -12.2779 -12.2222 -12.2222 -12.1744 -12.1744 -12.0937 -12.0937 -0.0908 -0.0908 0.9856 0.9856 4.2264 4.2264 4.9219 4.9219 6.3722 6.3722 7.1466 7.1466 7.2872 7.2872 8.1906 8.1906 9.4978 9.4978 10.0006 10.0006 10.5652 10.5652 10.9003 10.9003 11.5828 11.5828 11.7580 11.7580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0531-0.4856 ( 3384 PWs) bands (ev): -32.5748 -32.5748 -32.5748 -32.5748 -13.6253 -13.6253 -13.6202 -13.6202 -12.2783 -12.2783 -12.2282 -12.2282 -12.1537 -12.1537 -12.1094 -12.1094 0.4533 0.4533 0.4599 0.4599 4.4986 4.4986 4.4999 4.4999 6.4262 6.4262 6.4468 6.4468 8.4221 8.4221 8.4462 8.4462 9.5459 9.5459 9.5840 9.5840 10.8689 10.8689 10.8833 10.8833 11.2884 11.2884 11.3048 11.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2888 0.0000 ( 3388 PWs) bands (ev): -32.5895 -32.5895 -32.5626 -32.5626 -13.6587 -13.6587 -13.5732 -13.5732 -12.2876 -12.2876 -12.2018 -12.2018 -12.1890 -12.1890 -12.0587 -12.0587 -0.4316 -0.4316 0.9316 0.9316 4.5325 4.5325 5.2213 5.2213 5.4732 5.4732 7.8129 7.8129 8.0579 8.0579 8.7004 8.7004 9.4920 9.4920 10.3356 10.3356 10.8961 10.8961 11.3250 11.3250 11.8928 11.8928 11.9457 11.9457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2888 0.2428 ( 3376 PWs) bands (ev): -32.5855 -32.5855 -32.5665 -32.5665 -13.6473 -13.6473 -13.5867 -13.5867 -12.2766 -12.2766 -12.2251 -12.2251 -12.1611 -12.1611 -12.0771 -12.0771 -0.2245 -0.2245 0.8165 0.8165 3.9011 3.9011 4.9643 4.9643 6.8902 6.8902 7.8275 7.8275 7.9492 7.9492 8.8878 8.8878 8.9853 8.9853 10.2863 10.2863 11.0606 11.0606 11.1185 11.1185 11.3429 11.3429 11.6290 11.6290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2888-0.4856 ( 3364 PWs) bands (ev): -32.5760 -32.5760 -32.5760 -32.5760 -13.6180 -13.6180 -13.6180 -13.6180 -12.2522 -12.2522 -12.2522 -12.2522 -12.1190 -12.1190 -12.1190 -12.1190 0.3126 0.3126 0.3126 0.3126 4.1916 4.1916 4.1916 4.1916 8.0239 8.0239 8.0239 8.0239 8.3237 8.3237 8.3237 8.3237 9.4171 9.4171 9.4171 9.4171 11.0262 11.0262 11.0262 11.0262 11.0682 11.0682 11.0682 11.0682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7625 ev ! total energy = -200.96768730 Ry Harris-Foulkes estimate = -200.96768730 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.92979355 Ry hartree contribution = 30.73604241 Ry xc contribution = -54.48807397 Ry ewald contribution = -143.28572801 Ry smearing contrib. (-TS) = -0.00013419 Ry convergence has been achieved in 8 iterations Writing output data file YAlGe.save init_run : 3.19s CPU 3.31s WALL ( 1 calls) electrons : 56.00s CPU 57.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 46.62s CPU 47.56s WALL ( 9 calls) sum_band : 8.70s CPU 8.81s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.65s CPU 0.67s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 1140 calls) cegterg : 44.46s CPU 45.11s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.31s WALL ( 540 calls) addusdens : 0.41s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 32.25s CPU 32.75s WALL ( 2402 calls) s_psi : 1.80s CPU 1.85s WALL ( 2402 calls) g_psi : 0.06s CPU 0.05s WALL ( 1802 calls) cdiaghg : 9.95s CPU 10.11s WALL ( 2282 calls) cegterg:over : 0.98s CPU 0.94s WALL ( 1802 calls) cegterg:upda : 0.81s CPU 0.82s WALL ( 1802 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 540 calls) cdiaghg:chol : 0.59s CPU 0.59s WALL ( 2282 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 2282 calls) cdiaghg:para : 0.58s CPU 0.58s WALL ( 4564 calls) Called by h_psi: h_psi:vloc : 27.92s CPU 28.39s WALL ( 2402 calls) h_psi:vnl : 4.26s CPU 4.31s WALL ( 2402 calls) add_vuspsi : 2.25s CPU 2.21s WALL ( 2402 calls) General routines calbec : 2.59s CPU 2.69s WALL ( 2942 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 30.86s CPU 31.26s WALL ( 319008 calls) interpolate : 0.02s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 9.45s CPU 9.60s WALL ( 319353 calls) PWSCF : 1m 3.31s CPU 1m 6.25s WALL This run was terminated on: 19:26:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=