Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:22 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 44 44 12 2386 2386 350 Max 45 45 13 2395 2395 361 Sum 1615 1615 451 86139 86139 12673 bravais-lattice index = 14 lattice parameter (alat) = 7.5306 a.u. unit-cell volume = 609.7463 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.530558 celldm(2)= 1.000000 celldm(3)= 1.648683 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.648683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.606545 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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. # 4 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 Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1516362), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3032725), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1516362), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3032725), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1516362), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3032725), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1516362), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3032725), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1516362), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3032725), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1516362), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3032725), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1516362), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3032725), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1516362), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3032725), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1516362), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3032725), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1516362), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3032725), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1516362), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1516362), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1516362), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1516362), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1516362), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 86139 G-vectors FFT dimensions: ( 50, 50, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 620, 56) NL pseudopotentials 0.87 Mb ( 310, 184) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2388) G-vector shells 0.01 Mb ( 1157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 620, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.31 Mb ( 184, 2, 56) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 45.99054, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs total energy = -372.10698497 Ry Harris-Foulkes estimate = -372.35355438 Ry estimated scf accuracy < 0.31268992 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 3.5 total cpu time spent up to now is 31.8 secs total energy = -372.08752368 Ry Harris-Foulkes estimate = -372.59719665 Ry estimated scf accuracy < 1.37383185 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 2.9 total cpu time spent up to now is 40.2 secs total energy = -372.27679781 Ry Harris-Foulkes estimate = -372.30318498 Ry estimated scf accuracy < 0.05855554 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 48.7 secs total energy = -372.29111393 Ry Harris-Foulkes estimate = -372.29645689 Ry estimated scf accuracy < 0.01787205 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56.4 secs total energy = -372.29373599 Ry Harris-Foulkes estimate = -372.29394542 Ry estimated scf accuracy < 0.00051413 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 4.9 total cpu time spent up to now is 67.1 secs total energy = -372.29384443 Ry Harris-Foulkes estimate = -372.29393259 Ry estimated scf accuracy < 0.00029812 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 74.3 secs total energy = -372.29388867 Ry Harris-Foulkes estimate = -372.29388933 Ry estimated scf accuracy < 0.00000267 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 3.9 total cpu time spent up to now is 83.9 secs total energy = -372.29389000 Ry Harris-Foulkes estimate = -372.29389016 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.1 total cpu time spent up to now is 91.2 secs total energy = -372.29389006 Ry Harris-Foulkes estimate = -372.29389007 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-11, avg # of iterations = 2.1 total cpu time spent up to now is 99.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10733 PWs) bands (ev): -35.1562 -35.1562 -31.7310 -31.7310 -12.7279 -12.7279 -11.3554 -11.3554 -11.2185 -11.2185 -1.3029 -1.3029 0.1550 0.1550 5.1557 5.1557 6.2950 6.2950 6.3060 6.3060 6.3922 6.3922 6.4166 6.4166 7.1693 7.1693 7.3176 7.3176 7.4580 7.4580 7.7694 7.7694 7.8946 7.8946 7.9403 7.9403 9.7784 9.7784 9.8522 9.8522 11.0265 11.0265 11.4707 11.4707 11.4707 11.4707 12.0128 12.0128 12.4382 12.4382 12.4426 12.4426 12.4774 12.4774 13.2880 13.2880 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1516 ( 10726 PWs) bands (ev): -35.1562 -35.1562 -31.7310 -31.7310 -12.7280 -12.7280 -11.3556 -11.3556 -11.2184 -11.2184 -1.1395 -1.1395 -0.1137 -0.1137 5.4794 5.4794 6.1702 6.1702 6.2592 6.2592 6.4328 6.4328 6.5546 6.5546 7.1023 7.1023 7.3639 7.3639 7.5060 7.5060 7.7797 7.7797 7.8614 7.8614 7.8912 7.8912 9.8809 9.8809 9.9380 9.9380 10.1672 10.1672 11.1040 11.1040 11.1174 11.1174 12.0051 12.0051 12.4612 12.4612 12.4837 12.4837 12.9111 12.9111 14.1031 14.1031 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 0.8394 0.8394 0.6609 0.6609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3033 ( 10708 PWs) bands (ev): -35.1561 -35.1561 -31.7310 -31.7310 -12.7281 -12.7281 -11.3558 -11.3558 -11.2184 -11.2184 -0.7935 -0.7935 -0.5568 -0.5568 5.8768 5.8768 6.1172 6.1172 6.2026 6.2026 6.4880 6.4880 6.6174 6.6174 6.9457 6.9457 7.4154 7.4154 7.5664 7.5664 7.7783 7.7783 7.8300 7.8300 7.8723 7.8723 9.6043 9.6043 10.0389 10.0389 10.0740 10.0740 10.7612 10.7612 10.7963 10.7963 11.8302 11.8302 12.3881 12.3881 12.3944 12.3944 13.3430 13.3430 14.9979 14.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 10733 PWs) bands (ev): -35.1561 -35.1561 -31.7292 -31.7292 -12.7351 -12.7351 -11.3587 -11.3587 -11.2381 -11.2381 -1.1546 -1.1546 0.2011 0.2011 5.3031 5.3031 6.2143 6.2143 6.2291 6.2291 6.3966 6.3966 6.4449 6.4449 7.0725 7.0725 7.3399 7.3399 7.4886 7.4886 7.7137 7.7137 7.8987 7.8987 7.9717 7.9717 9.1548 9.1548 9.6679 9.6679 10.2292 10.2292 10.8055 10.8055 10.9126 10.9126 12.0005 12.0005 12.5514 12.5514 13.1517 13.1517 13.2436 13.2436 13.4505 13.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1516 ( 10752 PWs) bands (ev): -35.1561 -35.1561 -31.7292 -31.7292 -12.7352 -12.7352 -11.3589 -11.3589 -11.2381 -11.2381 -1.0006 -1.0006 -0.0432 -0.0432 5.5682 5.5682 6.1206 6.1206 6.2771 6.2771 6.3118 6.3118 6.5705 6.5705 7.0194 7.0194 7.3656 7.3656 7.5171 7.5171 7.7634 7.7634 7.8892 7.8892 7.9294 7.9294 9.2760 9.2760 9.8458 9.8458 10.0297 10.0297 10.3055 10.3055 10.3519 10.3519 11.9971 11.9971 12.8433 12.8433 13.2303 13.2303 13.2727 13.2727 13.9657 13.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3033 ( 10740 PWs) bands (ev): -35.1561 -35.1561 -31.7292 -31.7292 -12.7352 -12.7352 -11.3590 -11.3590 -11.2380 -11.2380 -0.7076 -0.7076 -0.4154 -0.4154 5.9089 5.9089 5.9398 5.9398 6.2300 6.2300 6.4119 6.4119 6.6113 6.6113 6.9344 6.9344 7.3921 7.3921 7.5251 7.5251 7.8111 7.8111 7.8743 7.8743 7.9521 7.9521 9.6041 9.6041 9.6655 9.6655 9.7455 9.7455 9.9173 9.9173 10.3228 10.3228 12.0434 12.0434 13.0693 13.0693 13.1031 13.1031 13.7001 13.7001 14.1402 14.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10773 PWs) bands (ev): -35.1558 -35.1558 -31.7248 -31.7248 -12.7534 -12.7534 -11.3719 -11.3719 -11.2779 -11.2779 -0.7498 -0.7498 0.3095 0.3095 5.5444 5.5444 5.7540 5.7540 6.1561 6.1561 6.5057 6.5057 6.6274 6.6274 6.9174 6.9174 7.3283 7.3283 7.5404 7.5404 7.6857 7.6857 7.8542 7.8542 7.9839 7.9839 8.3340 8.3340 9.0213 9.0213 9.2363 9.2363 10.0038 10.0038 10.0341 10.0341 11.8320 11.8320 13.0169 13.0169 13.4572 13.4572 14.0912 14.0912 14.2559 14.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1516 ( 10772 PWs) bands (ev): -35.1558 -35.1558 -31.7248 -31.7248 -12.7534 -12.7534 -11.3719 -11.3719 -11.2778 -11.2778 -0.6145 -0.6145 0.1145 0.1145 5.5876 5.5876 5.8567 5.8567 6.1379 6.1379 6.4299 6.4299 6.7168 6.7168 6.8846 6.8846 7.3261 7.3261 7.5266 7.5266 7.7991 7.7991 7.8874 7.8874 7.9848 7.9848 8.4932 8.4932 8.9364 8.9364 9.2785 9.2785 9.6345 9.6345 9.8260 9.8260 11.9157 11.9157 12.7598 12.7598 13.8463 13.8463 14.1859 14.1859 14.9015 14.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3033 ( 10738 PWs) bands (ev): -35.1558 -35.1558 -31.7248 -31.7248 -12.7534 -12.7534 -11.3719 -11.3719 -11.2778 -11.2778 -0.4753 -0.4753 -0.0473 -0.0473 5.4766 5.4766 5.6124 5.6124 6.4082 6.4082 6.4654 6.4654 6.7141 6.7141 6.8895 6.8895 7.3405 7.3405 7.4793 7.4793 7.8179 7.8179 7.8600 7.8600 8.1653 8.1653 8.5486 8.5486 8.9496 8.9496 9.1454 9.1454 9.7772 9.7772 10.1696 10.1696 11.8403 11.8403 13.0718 13.0718 13.7664 13.7664 13.8568 13.8568 14.1739 14.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 10779 PWs) bands (ev): -35.1556 -35.1556 -31.7204 -31.7204 -12.7732 -12.7732 -11.3968 -11.3968 -11.3025 -11.3025 -0.2200 -0.2200 0.3805 0.3805 5.0628 5.0628 5.4480 5.4480 6.4242 6.4242 6.6625 6.6625 6.8456 6.8456 6.8927 6.8927 7.3139 7.3139 7.5564 7.5564 7.7090 7.7090 7.7722 7.7722 7.8229 7.8229 7.9645 7.9645 8.5143 8.5143 8.6741 8.6741 9.1587 9.1587 9.5555 9.5555 11.7335 11.7335 13.4679 13.4679 14.1128 14.1128 14.4107 14.4107 14.7160 14.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1516 ( 10784 PWs) bands (ev): -35.1556 -35.1556 -31.7204 -31.7204 -12.7731 -12.7731 -11.3967 -11.3967 -11.3025 -11.3025 -0.1250 -0.1250 0.2623 0.2623 5.0832 5.0832 5.4366 5.4366 6.4086 6.4086 6.6480 6.6480 6.8316 6.8316 6.9054 6.9054 7.2950 7.2950 7.5735 7.5735 7.7369 7.7369 7.8187 7.8187 7.8737 7.8737 7.9762 7.9762 8.5181 8.5181 8.5487 8.5487 9.1639 9.1639 9.6801 9.6801 11.7851 11.7851 13.2434 13.2434 14.1991 14.1991 14.3853 14.3853 14.9762 14.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3033 ( 10766 PWs) bands (ev): -35.1556 -35.1556 -31.7204 -31.7204 -12.7731 -12.7731 -11.3966 -11.3966 -11.3025 -11.3025 -0.1966 -0.1966 0.3769 0.3769 4.8396 4.8396 5.2484 5.2484 6.6230 6.6230 6.7060 6.7060 6.8388 6.8388 6.8691 6.8691 7.3002 7.3002 7.5184 7.5184 7.7317 7.7317 7.7873 7.7873 7.8768 7.8768 8.1784 8.1784 8.4133 8.4133 8.4618 8.4618 10.0290 10.0290 10.0743 10.0743 11.3833 11.3833 13.3795 13.3795 13.4303 13.4303 13.8691 13.8691 13.8874 13.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10786 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7818 -12.7818 -11.4107 -11.4107 -11.3084 -11.3084 0.1420 0.1420 0.3062 0.3062 4.7152 4.7152 5.3563 5.3563 6.4930 6.4930 6.7511 6.7511 6.9779 6.9779 7.0060 7.0060 7.3271 7.3271 7.4401 7.4401 7.6907 7.6907 7.6994 7.6994 7.8292 7.8292 7.9613 7.9613 8.3459 8.3459 8.6026 8.6026 8.6479 8.6479 9.4050 9.4050 11.7103 11.7103 13.7434 13.7434 13.9211 13.9211 14.7190 14.7190 14.9323 14.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1516 ( 10792 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7817 -12.7817 -11.4105 -11.4105 -11.3083 -11.3083 0.0093 0.0093 0.4718 0.4718 4.6337 4.6337 5.2026 5.2026 6.6076 6.6076 6.7910 6.7910 6.9216 6.9216 6.9724 6.9724 7.3154 7.3154 7.4583 7.4583 7.6396 7.6396 7.7153 7.7153 7.8523 7.8523 7.9492 7.9492 8.1730 8.1730 8.4402 8.4402 9.4247 9.4247 9.6961 9.6961 11.5948 11.5948 13.4285 13.4285 13.7002 13.7002 14.3866 14.3866 14.8246 14.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3033 ( 10780 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7816 -12.7816 -11.4103 -11.4103 -11.3083 -11.3083 -0.0624 -0.0624 0.5784 0.5784 4.5126 4.5126 5.1356 5.1356 6.6859 6.6859 6.8517 6.8517 6.8633 6.8633 6.9142 6.9142 7.3017 7.3017 7.4772 7.4772 7.6069 7.6069 7.7185 7.7185 7.9042 7.9042 7.9263 7.9263 8.0227 8.0227 8.4759 8.4759 9.9606 9.9606 10.5008 10.5008 10.8706 10.8706 13.3428 13.3428 13.6304 13.6304 13.9297 13.9297 14.0088 14.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 10756 PWs) bands (ev): -35.1559 -35.1559 -31.7261 -31.7261 -12.7479 -12.7479 -11.3661 -11.3661 -11.2686 -11.2686 -0.8777 -0.8777 0.2798 0.2798 5.5199 5.5199 6.0052 6.0052 6.0405 6.0405 6.4775 6.4775 6.5532 6.5532 6.9624 6.9624 7.3239 7.3239 7.5363 7.5363 7.6830 7.6830 7.8756 7.8756 7.9895 7.9895 8.5478 8.5478 9.2364 9.2364 9.4188 9.4188 9.7684 9.7684 10.6771 10.6771 12.0260 12.0260 12.9410 12.9410 13.1171 13.1171 13.6629 13.6629 13.8820 13.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1516 ( 10742 PWs) bands (ev): -35.1559 -35.1559 -31.7261 -31.7261 -12.7479 -12.7479 -11.3661 -11.3661 -11.2686 -11.2686 -0.7548 -0.7548 0.1008 0.1008 5.5281 5.5281 5.9164 5.9164 6.2096 6.2096 6.4301 6.4301 6.6325 6.6325 6.9256 6.9256 7.3397 7.3397 7.5152 7.5152 7.7844 7.7844 7.8506 7.8506 8.0313 8.0313 8.6536 8.6536 9.1248 9.1248 9.3132 9.3132 9.9153 9.9153 10.4002 10.4002 12.1921 12.1921 12.7559 12.7559 13.2613 13.2613 13.5899 13.5899 14.4020 14.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3033 ( 10746 PWs) bands (ev): -35.1559 -35.1559 -31.7261 -31.7261 -12.7479 -12.7479 -11.3662 -11.3662 -11.2685 -11.2685 -0.5448 -0.5448 -0.1632 -0.1632 5.6414 5.6414 5.7513 5.7513 6.2973 6.2973 6.4597 6.4597 6.6413 6.6413 6.9123 6.9123 7.3555 7.3555 7.4846 7.4846 7.8172 7.8172 7.8747 7.8747 8.1341 8.1341 8.7767 8.7767 9.1850 9.1850 9.4415 9.4415 9.6672 9.6672 9.9916 9.9916 12.4717 12.4717 12.7963 12.7963 13.2787 13.2787 13.8113 13.8113 14.0350 14.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 10757 PWs) bands (ev): -35.1557 -35.1557 -31.7216 -31.7216 -12.7669 -12.7669 -11.3825 -11.3825 -11.3034 -11.3034 -0.4063 -0.4063 0.3802 0.3802 5.4391 5.4391 5.5441 5.5441 6.1269 6.1269 6.5897 6.5897 6.8046 6.8046 6.8651 6.8651 7.2867 7.2867 7.5909 7.5909 7.7036 7.7036 7.8223 7.8223 7.8723 7.8723 8.0249 8.0249 8.6295 8.6295 8.6718 8.6718 9.2027 9.2027 9.9154 9.9154 12.2145 12.2145 12.9382 12.9382 13.9316 13.9316 14.3312 14.3312 14.9204 14.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1516 ( 10771 PWs) bands (ev): -35.1557 -35.1557 -31.7217 -31.7217 -12.7668 -12.7668 -11.3825 -11.3825 -11.3033 -11.3033 -0.3123 -0.3123 0.2585 0.2585 5.3745 5.3745 5.5112 5.5112 6.2513 6.2513 6.5703 6.5703 6.7772 6.7772 6.8859 6.8859 7.2919 7.2919 7.5577 7.5577 7.7714 7.7714 7.8167 7.8167 7.9711 7.9711 8.1194 8.1194 8.5264 8.5264 8.6854 8.6854 9.2272 9.2272 9.8500 9.8500 12.4340 12.4340 12.5856 12.5856 13.8412 13.8412 14.4241 14.4241 15.0907 15.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3033 ( 10778 PWs) bands (ev): -35.1557 -35.1557 -31.7217 -31.7217 -12.7668 -12.7668 -11.3824 -11.3824 -11.3033 -11.3033 -0.2678 -0.2678 0.2199 0.2199 5.1873 5.1873 5.3463 5.3463 6.4856 6.4856 6.6197 6.6197 6.7037 6.7037 6.9141 6.9141 7.3104 7.3104 7.5017 7.5017 7.7692 7.7692 7.8253 7.8253 8.0159 8.0159 8.2805 8.2805 8.3821 8.3821 8.8931 8.8931 9.5008 9.5008 10.0048 10.0048 12.0463 12.0463 12.8299 12.8299 13.3645 13.3645 14.0716 14.0716 14.5905 14.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 10762 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7809 -12.7809 -11.4010 -11.4010 -11.3195 -11.3195 0.0692 0.0692 0.3817 0.3817 4.9148 4.9148 5.3436 5.3436 6.3570 6.3570 6.6948 6.6948 6.9001 6.9001 7.0016 7.0016 7.2739 7.2739 7.4426 7.4426 7.6509 7.6509 7.7431 7.7431 7.8143 7.8143 7.9460 7.9460 8.1912 8.1912 8.5412 8.5412 8.8590 8.8590 9.3657 9.3657 12.2798 12.2798 13.4522 13.4522 14.1300 14.1300 14.5062 14.5062 14.8765 14.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1516 ( 10772 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7809 -12.7809 -11.4008 -11.4008 -11.3195 -11.3195 0.0723 0.0723 0.3804 0.3804 4.8975 4.8975 5.2722 5.2722 6.4098 6.4098 6.6941 6.6941 6.8363 6.8363 6.9855 6.9855 7.2813 7.2813 7.4417 7.4417 7.6330 7.6330 7.7481 7.7481 7.8196 7.8196 7.9618 7.9618 8.1480 8.1480 8.5392 8.5392 9.1937 9.1937 9.4636 9.4636 12.1907 12.1907 13.2490 13.2490 13.9117 13.9117 14.5714 14.5714 14.8571 14.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3033 ( 10780 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7808 -12.7808 -11.4007 -11.4007 -11.3194 -11.3194 -0.0233 -0.0233 0.5123 0.5123 4.7225 4.7225 5.1733 5.1733 6.6205 6.6205 6.6974 6.6974 6.7876 6.7876 6.9316 6.9316 7.2938 7.2938 7.4315 7.4315 7.6233 7.6233 7.6861 7.6861 7.8246 7.8246 7.9548 7.9548 8.1463 8.1463 8.5957 8.5957 9.4547 9.4547 10.1946 10.1946 11.4683 11.4683 13.2504 13.2504 13.6671 13.6671 14.0253 14.0253 14.7710 14.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10760 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7801 -12.7801 -11.3875 -11.3875 -11.3345 -11.3345 0.0218 0.0218 0.4318 0.4318 5.2139 5.2139 5.3563 5.3563 6.0193 6.0193 6.6448 6.6448 6.8475 6.8475 7.0071 7.0071 7.2419 7.2419 7.4249 7.4249 7.6332 7.6332 7.7582 7.7582 7.8269 7.8269 7.8750 7.8750 8.2543 8.2543 8.5011 8.5011 8.8441 8.8441 9.4509 9.4509 12.7804 12.7804 13.4310 13.4310 13.8059 13.8059 14.5789 14.5789 14.8608 14.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1516 ( 10767 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7800 -12.7800 -11.3874 -11.3874 -11.3344 -11.3344 0.0241 0.0241 0.4343 0.4343 5.1254 5.1254 5.2335 5.2335 6.2238 6.2238 6.6428 6.6428 6.7793 6.7793 6.9803 6.9803 7.2659 7.2659 7.4158 7.4158 7.6250 7.6250 7.7001 7.7001 7.8264 7.8264 7.9269 7.9269 8.2344 8.2344 8.6484 8.6484 8.9701 8.9701 9.6361 9.6361 12.4193 12.4193 13.0920 13.0920 13.8153 13.8153 14.6187 14.6187 14.9411 14.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3033 ( 10778 PWs) bands (ev): -35.1555 -35.1555 -31.7186 -31.7186 -12.7800 -12.7800 -11.3872 -11.3872 -11.3343 -11.3343 0.0264 0.0264 0.4368 0.4368 5.0216 5.0216 5.1764 5.1764 6.4038 6.4038 6.6299 6.6299 6.7042 6.7042 6.9538 6.9538 7.2893 7.2893 7.4131 7.4131 7.6149 7.6149 7.6612 7.6612 7.8260 7.8260 7.9343 7.9343 8.2042 8.2042 8.9060 8.9060 9.0104 9.0104 9.8962 9.8962 12.2495 12.2495 12.4342 12.4342 13.8943 13.8943 14.6938 14.6938 15.1052 15.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 10744 PWs) bands (ev): -35.1554 -35.1554 -31.7172 -31.7172 -12.7856 -12.7856 -11.3861 -11.3861 -11.3508 -11.3508 0.2901 0.2901 0.3897 0.3897 5.0967 5.0967 5.2287 5.2287 5.9881 5.9881 6.6872 6.6872 6.8880 6.8880 6.9381 6.9381 7.1793 7.1793 7.3205 7.3205 7.5649 7.5649 7.7716 7.7716 7.8264 7.8264 7.9376 7.9376 8.1065 8.1065 8.6404 8.6404 8.8320 8.8320 9.0711 9.0711 13.2373 13.2373 13.5907 13.5907 13.8569 13.8569 14.1014 14.1014 14.3673 14.3673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1516 ( 10760 PWs) bands (ev): -35.1554 -35.1554 -31.7172 -31.7172 -12.7855 -12.7855 -11.3860 -11.3860 -11.3507 -11.3507 0.2447 0.2447 0.4366 0.4366 5.0577 5.0577 5.1907 5.1907 6.0742 6.0742 6.6585 6.6585 6.8392 6.8392 6.8968 6.8968 7.1974 7.1974 7.3218 7.3218 7.5453 7.5453 7.7690 7.7690 7.7904 7.7904 7.9171 7.9171 8.0561 8.0561 8.7565 8.7565 9.0268 9.0268 9.2791 9.2791 12.6186 12.6186 13.2672 13.2672 13.7854 13.7854 14.3485 14.3485 14.9489 14.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3033 ( 10780 PWs) bands (ev): -35.1554 -35.1554 -31.7173 -31.7173 -12.7854 -12.7854 -11.3859 -11.3859 -11.3506 -11.3506 0.2150 0.2150 0.4678 0.4678 5.0043 5.0043 5.1752 5.1752 6.1690 6.1690 6.6146 6.6146 6.8000 6.8000 6.8599 6.8599 7.2135 7.2135 7.3237 7.3237 7.5239 7.5239 7.7372 7.7372 7.7839 7.7839 7.8994 7.8994 8.0364 8.0364 8.7489 8.7489 9.1731 9.1731 9.7279 9.7279 12.1030 12.1030 12.8568 12.8568 13.7778 13.7778 14.6294 14.6294 15.3985 15.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1516 ( 10752 PWs) bands (ev): -35.1561 -35.1561 -31.7292 -31.7292 -12.7352 -12.7352 -11.3589 -11.3589 -11.2381 -11.2381 -1.0075 -1.0075 -0.0309 -0.0309 5.5122 5.5122 6.1168 6.1168 6.2912 6.2912 6.3630 6.3630 6.5367 6.5367 7.0280 7.0280 7.3688 7.3688 7.5105 7.5105 7.7661 7.7661 7.8413 7.8413 7.9727 7.9727 9.2635 9.2635 9.7075 9.7075 9.7786 9.7786 10.5497 10.5497 10.8624 10.8624 12.2055 12.2055 12.8580 12.8580 13.0524 13.0524 13.3050 13.3050 13.3510 13.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1516 ( 10772 PWs) bands (ev): -35.1558 -35.1558 -31.7248 -31.7248 -12.7534 -12.7534 -11.3719 -11.3719 -11.2778 -11.2778 -0.6690 -0.6690 0.2056 0.2056 5.3146 5.3146 5.6914 5.6914 6.4406 6.4406 6.5163 6.5163 6.6205 6.6205 6.8991 6.8991 7.3440 7.3440 7.4946 7.4946 7.7764 7.7764 7.8210 7.8210 8.0829 8.0829 8.3646 8.3646 8.8541 8.8541 9.1328 9.1328 10.3770 10.3770 10.6573 10.6573 11.5219 11.5219 13.0285 13.0285 13.2002 13.2002 13.6499 13.6499 14.0883 14.0883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1516 ( 10784 PWs) bands (ev): -35.1556 -35.1556 -31.7204 -31.7204 -12.7731 -12.7731 -11.3967 -11.3967 -11.3025 -11.3025 -0.2675 -0.2675 0.4721 0.4721 4.8127 4.8127 5.2598 5.2598 6.7010 6.7010 6.7495 6.7495 6.7893 6.7893 6.8436 6.8436 7.3202 7.3202 7.5034 7.5034 7.7185 7.7185 7.7554 7.7554 7.8306 7.8306 8.1706 8.1706 8.3435 8.3435 8.5184 8.5184 9.9456 9.9456 10.1422 10.1422 11.3438 11.3438 13.2720 13.2720 13.4399 13.4399 13.7116 13.7116 14.4068 14.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1516 ( 10771 PWs) bands (ev): -35.1557 -35.1557 -31.7217 -31.7217 -12.7668 -12.7668 -11.3824 -11.3824 -11.3033 -11.3033 -0.3749 -0.3749 0.3552 0.3552 5.1787 5.1787 5.3972 5.3972 6.4506 6.4506 6.6292 6.6292 6.7610 6.7610 6.8590 6.8590 7.3022 7.3022 7.5246 7.5246 7.7520 7.7520 7.8018 7.8018 7.9646 7.9646 8.1288 8.1288 8.4540 8.4540 8.7160 8.7160 9.5429 9.5429 10.2926 10.2926 11.7486 11.7486 13.2482 13.2482 13.5680 13.5680 13.9121 13.9121 14.5023 14.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1516 ( 10772 PWs) bands (ev): -35.1555 -35.1555 -31.7185 -31.7185 -12.7809 -12.7809 -11.4008 -11.4008 -11.3195 -11.3195 -0.0250 -0.0250 0.5119 0.5119 4.7639 4.7639 5.1935 5.1935 6.5614 6.5614 6.7271 6.7271 6.8534 6.8534 6.9440 6.9440 7.2884 7.2884 7.4265 7.4265 7.6397 7.6397 7.6794 7.6794 7.8058 7.8058 7.9915 7.9915 8.1788 8.1788 8.4993 8.4993 9.3493 9.3493 9.7305 9.7305 11.8749 11.8749 13.5273 13.5273 13.5844 13.5844 14.3455 14.3455 14.5251 14.5251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1265 ev ! total energy = -372.29389007 Ry Harris-Foulkes estimate = -372.29389007 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -112.68382436 Ry hartree contribution = 97.74735124 Ry xc contribution = -119.81127640 Ry ewald contribution = -237.54612360 Ry smearing contrib. (-TS) = -0.00001693 Ry convergence has been achieved in 10 iterations Writing output data file LiYxCuPx2.save init_run : 3.86s CPU 4.03s WALL ( 1 calls) electrons : 90.05s CPU 91.94s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.46s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.40s CPU 76.94s WALL ( 11 calls) sum_band : 13.33s CPU 13.41s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.32s CPU 1.36s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.46s WALL ( 805 calls) cegterg : 69.46s CPU 70.06s WALL ( 385 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.11s WALL ( 385 calls) addusdens : 1.06s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 52.12s CPU 52.43s WALL ( 1576 calls) s_psi : 3.23s CPU 3.28s WALL ( 1576 calls) g_psi : 0.09s CPU 0.14s WALL ( 1156 calls) cdiaghg : 9.08s CPU 9.19s WALL ( 1506 calls) cegterg:over : 2.45s CPU 2.44s WALL ( 1156 calls) cegterg:upda : 2.28s CPU 2.33s WALL ( 1156 calls) cegterg:last : 0.78s CPU 0.75s WALL ( 385 calls) cdiaghg:chol : 0.51s CPU 0.55s WALL ( 1506 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1506 calls) cdiaghg:para : 0.53s CPU 0.55s WALL ( 3012 calls) Called by h_psi: h_psi:vloc : 45.35s CPU 45.74s WALL ( 1576 calls) h_psi:vnl : 6.57s CPU 6.49s WALL ( 1576 calls) add_vuspsi : 3.50s CPU 3.45s WALL ( 1576 calls) General routines calbec : 4.11s CPU 4.10s WALL ( 1961 calls) fft : 0.08s CPU 0.08s WALL ( 211 calls) fftw : 50.89s CPU 51.37s WALL ( 279720 calls) Parallel routines fft_scatter : 15.62s CPU 15.36s WALL ( 279931 calls) PWSCF : 1m40.06s CPU 1m45.27s WALL This run was terminated on: 17:32: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=