Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 3:11:23 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 49 14 2462 1016 157 Max 89 50 16 2465 1031 158 Sum 5671 3145 913 157631 65587 10097 bravais-lattice index = 14 lattice parameter (alat) = 13.9239 a.u. unit-cell volume = 1070.4571 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 424.0000 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)= 13.923879 celldm(2)= 1.000000 celldm(3)= 0.457887 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 0.457887 ) 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 2.183947 ) PseudoPot. # 1 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Ga 13.00 69.72300 Ga( 1.00) Mg 10.00 24.30500 Mg( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2729934), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5459867), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8189801), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.0919734), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2729934), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5459867), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8189801), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.0919734), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2729934), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5459867), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8189801), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.0919734), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2729934), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5459867), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8189801), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.0919734), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 157631 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 65587 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 260, 122) NL pseudopotentials 0.49 Mb ( 130, 246) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2465) G-vector shells 0.01 Mb ( 1142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 260, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 0.92 Mb ( 246, 2, 122) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 101.98877, renormalised to 102.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 101.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.6 total cpu time spent up to now is 35.6 secs total energy = -1148.47427492 Ry Harris-Foulkes estimate = -1148.93083419 Ry estimated scf accuracy < 0.63721047 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-04, avg # of iterations = 4.0 total cpu time spent up to now is 52.2 secs total energy = -1148.60099918 Ry Harris-Foulkes estimate = -1149.02856484 Ry estimated scf accuracy < 0.84732754 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs total energy = -1148.76695234 Ry Harris-Foulkes estimate = -1148.76883232 Ry estimated scf accuracy < 0.00425492 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 5.8 total cpu time spent up to now is 89.4 secs total energy = -1148.77241934 Ry Harris-Foulkes estimate = -1148.77353636 Ry estimated scf accuracy < 0.00218290 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 101.5 secs total energy = -1148.77267855 Ry Harris-Foulkes estimate = -1148.77283409 Ry estimated scf accuracy < 0.00041589 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 2.9 total cpu time spent up to now is 114.5 secs total energy = -1148.77273244 Ry Harris-Foulkes estimate = -1148.77278590 Ry estimated scf accuracy < 0.00011904 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 127.7 secs total energy = -1148.77275830 Ry Harris-Foulkes estimate = -1148.77276464 Ry estimated scf accuracy < 0.00001717 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 141.0 secs total energy = -1148.77276168 Ry Harris-Foulkes estimate = -1148.77276195 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.0 total cpu time spent up to now is 157.0 secs total energy = -1148.77276193 Ry Harris-Foulkes estimate = -1148.77276194 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.7 total cpu time spent up to now is 173.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8187 PWs) bands (ev): -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -31.6263 -31.6263 -31.6263 -31.6263 -31.6257 -31.6257 -31.3440 -31.3440 -31.3438 -31.3438 -31.3437 -31.3437 -31.3323 -31.3323 -31.3315 -31.3315 -31.3313 -31.3313 -3.7895 -3.7895 -3.7863 -3.7863 -3.7770 -3.7770 -3.7638 -3.7638 -3.7632 -3.7632 -3.7562 -3.7562 -3.3464 -3.3464 -3.3428 -3.3428 -3.3291 -3.3291 -3.3111 -3.3111 -3.3080 -3.3080 -3.3076 -3.3076 -3.3014 -3.3014 -3.2908 -3.2908 -3.2901 -3.2901 1.0807 1.0807 3.5475 3.5475 3.6586 3.6586 4.4543 4.4543 4.9588 4.9588 5.1247 5.1247 5.2005 5.2005 5.3026 5.3026 5.6331 5.6331 5.8052 5.8052 5.8166 5.8166 6.2414 6.2414 6.3060 6.3060 6.7407 6.7407 6.8578 6.8578 7.0066 7.0066 7.0539 7.0539 7.1607 7.1607 7.4700 7.4700 7.6111 7.6111 7.6151 7.6151 7.7474 7.7474 12.6200 12.6200 12.9857 12.9857 13.2525 13.2525 14.1863 14.1863 15.2206 15.2206 15.4196 15.4196 16.1075 16.1075 16.6229 16.6229 17.4671 17.4671 17.5576 17.5576 17.7217 17.7217 17.7908 17.7908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2730 ( 8175 PWs) bands (ev): -64.6858 -64.6858 -64.6857 -64.6857 -64.6857 -64.6857 -31.6266 -31.6266 -31.6266 -31.6266 -31.6261 -31.6261 -31.3445 -31.3445 -31.3442 -31.3442 -31.3442 -31.3442 -31.3326 -31.3326 -31.3319 -31.3319 -31.3316 -31.3316 -3.7865 -3.7865 -3.7865 -3.7806 -3.7750 -3.7750 -3.7648 -3.7648 -3.7618 -3.7618 -3.7576 -3.7568 -3.3432 -3.3432 -3.3405 -3.3358 -3.3262 -3.3262 -3.3116 -3.3116 -3.3082 -3.3082 -3.3066 -3.3039 -3.3026 -3.3026 -3.2953 -3.2949 -3.2949 -3.2944 1.2945 1.2945 3.6173 3.6662 3.7466 3.7466 4.7143 4.7143 4.9669 4.9969 5.2037 5.2150 5.3154 5.3154 5.3907 5.3907 5.5414 5.5414 5.8015 5.8015 6.0294 6.0294 6.1194 6.2931 6.2931 6.3365 6.5085 6.7239 6.7239 6.8831 6.9217 6.9217 6.9678 7.0123 7.0123 7.0769 7.5236 7.5576 7.7741 7.7741 7.8534 7.8987 7.8987 7.9796 12.5598 12.5598 12.8642 12.8642 13.2070 13.2070 13.4931 13.5619 15.1331 15.1810 15.1810 15.2225 15.7885 15.8930 15.8930 15.9415 16.2243 16.2243 16.7817 16.7817 17.2363 17.2363 17.3970 17.3970 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5460 ( 8188 PWs) bands (ev): -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -31.6275 -31.6275 -31.6275 -31.6275 -31.6271 -31.6271 -31.3456 -31.3456 -31.3453 -31.3453 -31.3453 -31.3453 -31.3332 -31.3332 -31.3327 -31.3327 -31.3322 -31.3322 -3.7834 -3.7806 -3.7806 -3.7734 -3.7734 -3.7731 -3.7651 -3.7651 -3.7604 -3.7604 -3.7600 -3.7593 -3.3361 -3.3361 -3.3337 -3.3254 -3.3254 -3.3232 -3.3126 -3.3126 -3.3087 -3.3087 -3.3062 -3.3033 -3.3006 -3.3006 -3.3004 -3.2992 -3.2992 -3.2958 1.9116 1.9116 3.8327 3.9378 3.9482 3.9482 4.9661 5.0645 5.1394 5.1394 5.2174 5.2270 5.4147 5.4147 5.5693 5.5693 5.8157 5.8157 5.9323 6.2179 6.2392 6.2392 6.2615 6.3636 6.3636 6.3964 6.3964 6.6460 6.7293 6.7782 6.7782 6.8019 6.8816 6.8816 7.0157 7.0157 7.7050 7.7347 7.9726 7.9726 8.3966 8.3966 8.5171 8.6146 10.3707 10.3707 12.6506 12.6506 13.1201 13.1321 13.6457 13.6457 13.9652 13.9652 14.2548 14.3990 14.4179 14.4179 14.7661 14.7661 15.8828 15.9094 15.9489 15.9489 16.0641 16.0641 16.1332 16.2706 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.8190 ( 8158 PWs) bands (ev): -64.6855 -64.6855 -64.6854 -64.6854 -64.6854 -64.6854 -31.6284 -31.6284 -31.6283 -31.6283 -31.6280 -31.6280 -31.3469 -31.3469 -31.3467 -31.3467 -31.3466 -31.3466 -31.3335 -31.3335 -31.3332 -31.3332 -31.3326 -31.3326 -3.7794 -3.7770 -3.7770 -3.7751 -3.7751 -3.7699 -3.7640 -3.7640 -3.7639 -3.7612 -3.7600 -3.7600 -3.3352 -3.3352 -3.3340 -3.3340 -3.3331 -3.3235 -3.3090 -3.3089 -3.3089 -3.3067 -3.3067 -3.3045 -3.2965 -3.2965 -3.2915 -3.2915 -3.2891 -3.2854 2.8225 2.8225 4.0838 4.1006 4.1006 4.2087 4.9410 5.0940 5.1093 5.1093 5.2161 5.2300 5.3787 5.3787 5.6342 5.6342 5.8772 6.0544 6.1906 6.1906 6.2266 6.4494 6.4623 6.4623 6.5319 6.5659 6.6606 6.6606 6.8576 6.8576 6.8916 6.8916 7.5468 7.5468 7.7995 7.7995 7.9897 8.0267 8.1928 8.1928 8.6822 8.6822 9.0990 9.0990 9.2892 9.3578 11.0604 11.0604 11.4266 11.4360 11.7682 11.7682 12.2363 12.2363 13.8020 13.8020 13.9761 14.0338 14.5716 14.5716 15.3284 15.3284 15.3392 15.5796 16.7864 16.7864 17.0589 17.2542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0858 0.0450 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0920 ( 8164 PWs) bands (ev): -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -31.6287 -31.6287 -31.6286 -31.6286 -31.6284 -31.6284 -31.3475 -31.3475 -31.3473 -31.3473 -31.3472 -31.3472 -31.3336 -31.3336 -31.3334 -31.3334 -31.3328 -31.3328 -3.7779 -3.7779 -3.7746 -3.7746 -3.7741 -3.7741 -3.7635 -3.7635 -3.7633 -3.7633 -3.7603 -3.7603 -3.3386 -3.3386 -3.3367 -3.3367 -3.3319 -3.3319 -3.3093 -3.3093 -3.3049 -3.3049 -3.3025 -3.3025 -3.2945 -3.2945 -3.2860 -3.2860 -3.2813 -3.2813 3.4822 3.4822 4.1309 4.1309 4.2491 4.2491 5.0162 5.0162 5.0928 5.0928 5.1395 5.1395 5.2232 5.2232 5.4816 5.4816 5.9376 5.9376 6.1926 6.1926 6.3079 6.3079 6.4724 6.4724 6.5194 6.5194 6.7629 6.7629 6.8987 6.8987 7.4834 7.4834 7.7714 7.7714 8.1897 8.1897 8.2105 8.2105 8.7914 8.7914 9.2189 9.2189 9.6449 9.6449 9.7087 9.7087 9.8503 9.8503 10.3591 10.3591 10.5649 10.5649 10.6095 10.6095 13.2820 13.2820 13.4098 13.4098 15.3852 15.3852 15.6036 15.6036 15.8182 15.8182 16.6576 16.6576 17.6933 17.6933 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8177 PWs) bands (ev): -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -31.6263 -31.6263 -31.6262 -31.6262 -31.6258 -31.6258 -31.3440 -31.3440 -31.3439 -31.3438 -31.3438 -31.3437 -31.3322 -31.3322 -31.3316 -31.3316 -31.3313 -31.3313 -3.7888 -3.7888 -3.7866 -3.7865 -3.7778 -3.7777 -3.7647 -3.7644 -3.7617 -3.7612 -3.7568 -3.7566 -3.3461 -3.3459 -3.3429 -3.3426 -3.3300 -3.3300 -3.3155 -3.3144 -3.3116 -3.3095 -3.3035 -3.3017 -3.2989 -3.2984 -3.2906 -3.2902 -3.2898 -3.2897 1.3056 1.3056 3.0104 3.0322 3.3852 3.4268 4.6542 4.6852 4.8209 4.8371 4.9987 5.0079 5.2464 5.2633 5.3134 5.3206 5.3931 5.4460 5.7842 5.8334 6.0459 6.1427 6.1925 6.3039 6.5512 6.5584 6.6980 6.7159 6.8219 6.8527 7.0143 7.0316 7.0885 7.0887 7.2633 7.3035 7.3098 7.3342 7.3391 7.3627 8.4564 8.6208 8.7349 8.8518 10.7241 10.9417 11.6074 12.0593 13.6747 13.9269 14.4563 14.4810 14.7166 14.7821 15.2649 15.4418 16.1680 16.1874 16.3976 16.5590 16.7279 16.7381 16.8452 17.1661 17.1685 17.1763 17.9448 18.0577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887 0.2730 ( 8191 PWs) bands (ev): -64.6858 -64.6858 -64.6857 -64.6857 -64.6857 -64.6857 -31.6266 -31.6266 -31.6266 -31.6266 -31.6262 -31.6262 -31.3444 -31.3444 -31.3443 -31.3442 -31.3442 -31.3442 -31.3325 -31.3325 -31.3320 -31.3320 -31.3317 -31.3317 -3.7872 -3.7858 -3.7856 -3.7807 -3.7760 -3.7758 -3.7648 -3.7643 -3.7619 -3.7609 -3.7575 -3.7570 -3.3433 -3.3426 -3.3406 -3.3354 -3.3273 -3.3271 -3.3154 -3.3131 -3.3122 -3.3091 -3.3032 -3.3014 -3.3004 -3.2992 -3.2951 -3.2946 -3.2938 -3.2933 1.5186 1.5187 3.1623 3.1903 3.5020 3.5528 4.7666 4.8350 4.9226 4.9592 5.0452 5.0552 5.2506 5.2939 5.3980 5.4028 5.4452 5.4685 5.8186 5.9097 6.0604 6.1812 6.2133 6.2730 6.4780 6.5499 6.6256 6.6998 6.7603 6.8364 6.8883 6.9190 7.0372 7.0838 7.1227 7.1443 7.3274 7.3958 7.5358 7.6270 8.6611 8.8520 8.9760 9.1137 10.9080 11.1257 11.8206 12.2825 12.8874 12.8969 13.8489 14.1370 14.7698 14.8024 14.8564 14.9521 15.1998 15.3551 15.5655 15.7125 16.3444 16.4083 16.6096 16.7867 16.8775 17.0404 17.1684 17.4145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887 0.5460 ( 8192 PWs) bands (ev): -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -31.6275 -31.6275 -31.6274 -31.6274 -31.6271 -31.6271 -31.3456 -31.3456 -31.3454 -31.3454 -31.3453 -31.3453 -31.3331 -31.3331 -31.3327 -31.3327 -31.3323 -31.3323 -3.7844 -3.7801 -3.7800 -3.7744 -3.7741 -3.7728 -3.7656 -3.7643 -3.7617 -3.7612 -3.7586 -3.7575 -3.3371 -3.3356 -3.3338 -3.3267 -3.3260 -3.3226 -3.3126 -3.3117 -3.3112 -3.3099 -3.3068 -3.3031 -3.3020 -3.3016 -3.3004 -3.2977 -3.2944 -3.2919 2.1300 2.1303 3.5443 3.5893 3.7889 3.8595 4.8869 4.9808 5.0322 5.1044 5.1813 5.1941 5.3364 5.3724 5.5487 5.5612 5.6059 5.7170 5.9160 6.0526 6.1839 6.2304 6.3176 6.3342 6.4211 6.5397 6.6485 6.6982 6.7711 6.8496 6.8850 6.9052 6.9119 6.9381 6.9911 7.0120 7.4851 7.6281 7.9698 8.0914 9.1330 9.3464 9.5105 9.6607 10.6143 10.6291 11.3613 11.5339 12.0570 12.3529 12.7938 12.9923 13.1599 13.2745 14.1371 14.4273 14.8445 15.0055 15.1508 15.3084 15.3177 15.4404 15.8306 15.9532 16.4186 16.5546 16.9469 17.0852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8190 ( 8199 PWs) bands (ev): -64.6855 -64.6855 -64.6854 -64.6854 -64.6854 -64.6854 -31.6284 -31.6284 -31.6283 -31.6283 -31.6280 -31.6280 -31.3469 -31.3469 -31.3467 -31.3467 -31.3466 -31.3466 -31.3335 -31.3335 -31.3332 -31.3332 -31.3328 -31.3328 -3.7809 -3.7776 -3.7773 -3.7749 -3.7748 -3.7708 -3.7664 -3.7640 -3.7620 -3.7614 -3.7586 -3.7582 -3.3371 -3.3355 -3.3343 -3.3340 -3.3323 -3.3254 -3.3127 -3.3111 -3.3063 -3.3053 -3.3042 -3.3017 -3.2969 -3.2960 -3.2928 -3.2923 -3.2869 -3.2837 3.0118 3.0136 3.9627 3.9861 4.0789 4.1559 4.9272 5.0401 5.0574 5.1221 5.1516 5.1879 5.3135 5.3553 5.5950 5.6599 5.8409 5.9384 5.9931 6.0539 6.1365 6.3193 6.3866 6.4301 6.4961 6.5886 6.6490 6.6805 6.7891 6.8412 7.0001 7.0227 7.3318 7.3662 7.6241 7.6839 7.8730 8.0621 8.4824 8.6226 9.0177 9.1009 9.6263 9.7499 9.8959 9.9951 10.7175 10.7652 11.1289 11.1620 11.7939 12.0324 12.4465 12.5553 12.9846 13.0360 13.9505 14.2355 14.5437 14.6994 15.0821 15.1888 15.7725 16.0817 16.1080 16.1466 16.4164 16.4873 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-1.0920 ( 8202 PWs) bands (ev): -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -31.6288 -31.6287 -31.6287 -31.6286 -31.6284 -31.6284 -31.3475 -31.3475 -31.3473 -31.3473 -31.3472 -31.3472 -31.3336 -31.3336 -31.3334 -31.3334 -31.3329 -31.3329 -3.7787 -3.7786 -3.7760 -3.7759 -3.7742 -3.7741 -3.7648 -3.7647 -3.7618 -3.7616 -3.7588 -3.7586 -3.3393 -3.3392 -3.3368 -3.3365 -3.3328 -3.3327 -3.3131 -3.3126 -3.3020 -3.3014 -3.3002 -3.2995 -3.2945 -3.2939 -3.2872 -3.2870 -3.2804 -3.2802 3.5732 3.5786 4.1413 4.1967 4.2910 4.3453 4.9222 4.9291 5.0164 5.0308 5.1191 5.1219 5.2619 5.2884 5.6549 5.6777 5.7132 5.7240 6.0493 6.0618 6.1976 6.2409 6.3562 6.4468 6.5205 6.5963 6.6756 6.7072 6.7852 6.8031 7.3381 7.4022 7.6863 7.6913 8.1847 8.2211 8.3768 8.3952 8.6676 8.6820 8.8370 8.8980 9.4813 9.5200 9.7495 9.8061 10.2972 10.3216 10.7282 10.9782 11.2345 11.2606 11.2779 11.4147 13.5582 13.6305 13.6467 13.8021 14.1439 14.1976 14.5649 14.9212 15.3844 15.4181 16.4184 16.5963 16.7807 16.8989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.1844 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 = 0.0000-0.5774 0.0000 ( 8188 PWs) bands (ev): -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -31.6263 -31.6263 -31.6261 -31.6261 -31.6259 -31.6259 -31.3440 -31.3440 -31.3439 -31.3439 -31.3438 -31.3438 -31.3320 -31.3320 -31.3317 -31.3317 -31.3314 -31.3314 -3.7877 -3.7877 -3.7870 -3.7870 -3.7787 -3.7787 -3.7639 -3.7639 -3.7613 -3.7613 -3.7569 -3.7569 -3.3450 -3.3450 -3.3433 -3.3433 -3.3308 -3.3308 -3.3167 -3.3167 -3.3117 -3.3117 -3.3011 -3.3011 -3.2962 -3.2962 -3.2904 -3.2904 -3.2886 -3.2886 1.7512 1.7512 2.3195 2.3195 3.2347 3.2347 4.6888 4.6888 4.8813 4.8813 4.9407 4.9407 5.2632 5.2632 5.3346 5.3346 5.3478 5.3478 5.7439 5.7439 6.1413 6.1413 6.2524 6.2524 6.5986 6.5986 6.7503 6.7503 6.8529 6.8529 6.9939 6.9939 7.1290 7.1290 7.2717 7.2717 7.3261 7.3261 8.4835 8.4835 8.8665 8.8665 9.8487 9.8487 10.0273 10.0273 10.2759 10.2759 12.9528 12.9528 14.6705 14.6705 14.9623 14.9623 15.1010 15.1010 15.4958 15.4958 15.8591 15.8591 16.0647 16.0647 16.8940 16.8940 18.4012 18.4012 18.5425 18.5425 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2730 ( 8180 PWs) bands (ev): -64.6858 -64.6858 -64.6857 -64.6857 -64.6857 -64.6857 -31.6266 -31.6266 -31.6265 -31.6264 -31.6263 -31.6263 -31.3444 -31.3444 -31.3443 -31.3442 -31.3442 -31.3442 -31.3324 -31.3323 -31.3321 -31.3320 -31.3317 -31.3317 -3.7877 -3.7849 -3.7848 -3.7809 -3.7770 -3.7767 -3.7643 -3.7636 -3.7614 -3.7611 -3.7582 -3.7566 -3.3423 -3.3421 -3.3414 -3.3355 -3.3281 -3.3281 -3.3168 -3.3159 -3.3119 -3.3101 -3.3023 -3.3011 -3.2983 -3.2975 -3.2946 -3.2945 -3.2916 -3.2915 1.9707 1.9716 2.4872 2.4916 3.3654 3.3857 4.7146 4.8375 4.9302 4.9592 5.0009 5.0323 5.2457 5.2884 5.4081 5.4113 5.4115 5.4420 5.7850 5.8128 6.1660 6.1673 6.2406 6.2613 6.5212 6.6037 6.6927 6.7118 6.8012 6.8223 6.8935 6.9666 7.0625 7.0742 7.1461 7.1639 7.2626 7.3412 8.7121 8.7801 9.0125 9.0670 10.0381 10.0438 10.3045 10.3250 10.5172 10.5232 13.0033 13.0121 13.4244 13.4627 14.0537 14.0585 14.7102 14.8596 15.1466 15.1832 15.2252 15.2450 15.7388 15.8173 16.2092 16.2444 16.6871 16.8813 18.7383 18.7780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5460 ( 8172 PWs) bands (ev): -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -31.6275 -31.6275 -31.6273 -31.6273 -31.6272 -31.6271 -31.3455 -31.3455 -31.3454 -31.3454 -31.3453 -31.3453 -31.3330 -31.3329 -31.3327 -31.3327 -31.3324 -31.3324 -3.7853 -3.7795 -3.7795 -3.7753 -3.7745 -3.7727 -3.7665 -3.7637 -3.7611 -3.7607 -3.7585 -3.7568 -3.3365 -3.3359 -3.3349 -3.3280 -3.3265 -3.3218 -3.3149 -3.3121 -3.3091 -3.3089 -3.3085 -3.3049 -3.3022 -3.3020 -3.2982 -3.2970 -3.2914 -3.2892 2.6038 2.6050 2.9371 2.9503 3.7016 3.7550 4.7905 4.8808 5.0453 5.0513 5.1795 5.1863 5.3165 5.3204 5.5334 5.5398 5.5583 5.6379 5.8795 5.9993 6.2051 6.2125 6.3004 6.3223 6.4878 6.6005 6.7114 6.7168 6.8623 6.8630 6.8725 6.8824 6.9559 6.9858 6.9865 6.9982 7.3763 7.4836 9.2451 9.2770 9.4321 9.4335 10.4344 10.4379 10.7366 10.7635 10.9715 11.0562 11.4079 11.5195 12.0424 12.0602 12.7548 12.9104 13.4042 13.4426 14.0257 14.3437 15.6409 15.6922 15.8236 15.8709 16.0281 16.0934 16.3810 16.4701 16.7908 16.8117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2712 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8190 ( 8198 PWs) bands (ev): -64.6855 -64.6855 -64.6855 -64.6855 -64.6854 -64.6854 -31.6284 -31.6284 -31.6282 -31.6282 -31.6281 -31.6281 -31.3468 -31.3468 -31.3467 -31.3467 -31.3467 -31.3466 -31.3334 -31.3334 -31.3332 -31.3332 -31.3329 -31.3329 -3.7823 -3.7781 -3.7775 -3.7746 -3.7745 -3.7723 -3.7667 -3.7640 -3.7609 -3.7606 -3.7578 -3.7573 -3.3378 -3.3364 -3.3340 -3.3334 -3.3328 -3.3276 -3.3144 -3.3127 -3.3045 -3.3026 -3.3019 -3.3004 -3.2972 -3.2955 -3.2947 -3.2925 -3.2851 -3.2823 3.4619 3.4814 3.5464 3.5524 4.0557 4.1145 4.8704 4.9298 5.0301 5.1018 5.1188 5.1992 5.2865 5.3684 5.5136 5.6209 5.6452 5.8197 5.9196 6.0629 6.1407 6.2688 6.3380 6.4152 6.5219 6.6127 6.6463 6.7122 6.7940 6.8155 7.0365 7.0497 7.2421 7.2763 7.5849 7.6358 7.7829 8.0171 8.8179 8.8864 9.3902 9.4110 10.1417 10.2031 10.2416 10.4222 10.8566 10.9100 11.1856 11.4503 11.4758 11.5782 12.3078 12.3196 12.8409 12.8726 13.9586 14.0114 14.4967 14.5219 14.7035 14.8651 15.5878 15.6986 16.2209 16.2320 16.4118 16.4804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0162 0.0025 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 0.0000 0.0000 0.0000 k = 0.0000-0.5774-1.0920 ( 8224 PWs) bands (ev): -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -31.6288 -31.6288 -31.6286 -31.6286 -31.6285 -31.6285 -31.3474 -31.3474 -31.3473 -31.3473 -31.3473 -31.3473 -31.3336 -31.3336 -31.3333 -31.3333 -31.3330 -31.3330 -3.7792 -3.7792 -3.7777 -3.7777 -3.7738 -3.7738 -3.7649 -3.7649 -3.7607 -3.7607 -3.7577 -3.7577 -3.3398 -3.3398 -3.3360 -3.3360 -3.3345 -3.3345 -3.3149 -3.3149 -3.2997 -3.2997 -3.2971 -3.2971 -3.2937 -3.2937 -3.2888 -3.2888 -3.2793 -3.2793 3.7064 3.7064 4.1614 4.1614 4.4441 4.4441 4.8024 4.8024 4.9918 4.9918 5.1170 5.1170 5.2236 5.2236 5.5746 5.5746 5.9143 5.9143 5.9381 5.9381 6.0018 6.0018 6.3320 6.3320 6.5515 6.5515 6.6678 6.6678 6.8289 6.8289 7.2319 7.2319 7.7271 7.7271 8.0303 8.0303 8.4102 8.4102 8.4727 8.4727 8.8533 8.8533 9.3075 9.3075 10.2579 10.2579 10.7970 10.7970 11.1563 11.1563 12.0014 12.0014 12.3587 12.3587 13.3023 13.3023 13.5470 13.5470 13.7419 13.7419 14.8153 14.8153 14.8428 14.8428 15.3180 15.3180 15.9117 15.9117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8197 PWs) bands (ev): -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -64.6858 -31.6263 -31.6263 -31.6261 -31.6261 -31.6259 -31.6259 -31.3440 -31.3440 -31.3439 -31.3439 -31.3438 -31.3438 -31.3320 -31.3320 -31.3317 -31.3317 -31.3314 -31.3314 -3.7879 -3.7879 -3.7869 -3.7869 -3.7787 -3.7787 -3.7638 -3.7638 -3.7615 -3.7615 -3.7569 -3.7569 -3.3452 -3.3452 -3.3432 -3.3432 -3.3309 -3.3309 -3.3159 -3.3159 -3.3127 -3.3127 -3.3008 -3.3008 -3.2962 -3.2962 -3.2899 -3.2899 -3.2891 -3.2891 1.6931 1.6931 2.6054 2.6054 2.9070 2.9070 4.7841 4.7841 4.8295 4.8295 4.9567 4.9567 5.2429 5.2429 5.3317 5.3317 5.3539 5.3539 6.0389 6.0389 6.0846 6.0846 6.2309 6.2309 6.6037 6.6037 6.7738 6.7738 6.8360 6.8360 7.0048 7.0048 7.2349 7.2349 7.2687 7.2687 7.4929 7.4929 7.5640 7.5640 9.0029 9.0029 9.7487 9.7487 10.0539 10.0539 11.1822 11.1822 13.2026 13.2026 13.4792 13.4792 13.8343 13.8343 15.0106 15.0106 16.1730 16.1730 16.4955 16.4955 17.1771 17.1771 17.5815 17.5815 18.1979 18.1979 18.2751 18.2751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2730 ( 8194 PWs) bands (ev): -64.6858 -64.6858 -64.6857 -64.6857 -64.6857 -64.6857 -31.6266 -31.6266 -31.6265 -31.6265 -31.6263 -31.6263 -31.3444 -31.3444 -31.3443 -31.3443 -31.3442 -31.3442 -31.3324 -31.3323 -31.3321 -31.3320 -31.3317 -31.3317 -3.7877 -3.7850 -3.7848 -3.7809 -3.7769 -3.7767 -3.7640 -3.7640 -3.7618 -3.7606 -3.7580 -3.7569 -3.3426 -3.3419 -3.3413 -3.3353 -3.3283 -3.3282 -3.3162 -3.3154 -3.3125 -3.3112 -3.3020 -3.3006 -3.2980 -3.2980 -3.2945 -3.2937 -3.2921 -3.2919 1.9084 1.9086 2.7738 2.7800 3.0567 3.0670 4.8242 4.8442 4.8774 4.9443 5.0094 5.0374 5.2536 5.2563 5.4081 5.4096 5.4229 5.4316 6.0159 6.0333 6.1147 6.1201 6.2444 6.2836 6.5469 6.5764 6.7139 6.7151 6.7936 6.8158 6.8995 6.9685 7.1079 7.1199 7.1425 7.1681 7.6091 7.6429 7.7212 7.7563 9.1894 9.2177 9.9880 9.9944 10.3135 10.3257 11.4199 11.4454 13.1306 13.1439 13.4488 13.4842 13.6100 13.6216 14.0241 14.0743 14.4506 14.4713 14.6951 14.6974 17.3681 17.4189 17.4861 17.5018 17.7093 17.7453 17.8960 17.9064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1330 0.0231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5460 ( 8192 PWs) bands (ev): -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -64.6856 -31.6275 -31.6275 -31.6273 -31.6273 -31.6272 -31.6272 -31.3455 -31.3455 -31.3454 -31.3454 -31.3453 -31.3453 -31.3330 -31.3330 -31.3327 -31.3327 -31.3324 -31.3324 -3.7853 -3.7796 -3.7795 -3.7750 -3.7747 -3.7729 -3.7664 -3.7642 -3.7609 -3.7598 -3.7588 -3.7573 -3.3369 -3.3352 -3.3350 -3.3273 -3.3271 -3.3224 -3.3141 -3.3127 -3.3097 -3.3095 -3.3081 -3.3046 -3.3021 -3.3016 -3.2981 -3.2969 -3.2916 -3.2894 2.5213 2.5220 3.2281 3.2430 3.4492 3.4799 4.8677 4.8955 5.0114 5.0222 5.1568 5.1617 5.3105 5.3160 5.5222 5.5230 5.5803 5.5841 5.9950 6.0006 6.2381 6.2478 6.3630 6.3670 6.5091 6.5508 6.6924 6.6941 6.8377 6.8600 6.8936 6.8985 6.9288 6.9830 7.0045 7.0166 7.9408 7.9761 8.1649 8.2017 9.5872 9.6407 10.3904 10.4033 10.8725 10.8771 11.2864 11.2999 11.7278 11.7538 12.1943 12.2058 12.7066 12.7152 13.8161 13.8681 13.9956 14.0465 14.4837 14.4916 15.1822 15.2073 15.4669 15.5786 16.8074 16.9262 17.6334 17.7534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8190 ( 8205 PWs) bands (ev): -64.6855 -64.6855 -64.6855 -64.6855 -64.6854 -64.6854 -31.6284 -31.6284 -31.6282 -31.6282 -31.6281 -31.6281 -31.3468 -31.3468 -31.3468 -31.3467 -31.3467 -31.3467 -31.3334 -31.3334 -31.3332 -31.3332 -31.3329 -31.3329 -3.7823 -3.7779 -3.7777 -3.7745 -3.7745 -3.7724 -3.7666 -3.7642 -3.7603 -3.7603 -3.7581 -3.7578 -3.3377 -3.3355 -3.3349 -3.3336 -3.3328 -3.3276 -3.3142 -3.3131 -3.3045 -3.3028 -3.3021 -3.3007 -3.2961 -3.2960 -3.2937 -3.2932 -3.2853 -3.2825 3.3551 3.3622 3.8130 3.8245 3.8849 3.9489 4.9066 4.9456 5.0129 5.1026 5.1068 5.1221 5.3465 5.3557 5.4855 5.5826 5.7232 5.8059 5.9497 6.0326 6.1627 6.2951 6.4074 6.4099 6.5037 6.5572 6.6710 6.7023 6.7579 6.8120 6.9079 6.9355 7.2924 7.3150 7.5206 7.5271 8.3301 8.3474 8.9439 8.9883 9.3303 9.3483 9.6292 9.6325 9.9934 10.0424 10.8000 10.8330 11.6473 11.7347 11.8058 11.9573 12.1851 12.2322 13.4163 13.4528 14.0162 14.0540 14.5762 14.6646 14.6932 14.7130 14.8160 14.8688 15.4156 15.4548 16.1193 16.1664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-1.0920 ( 8194 PWs) bands (ev): -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -64.6854 -31.6287 -31.6287 -31.6286 -31.6286 -31.6285 -31.6285 -31.3474 -31.3474 -31.3473 -31.3473 -31.3472 -31.3472 -31.3335 -31.3335 -31.3333 -31.3333 -31.3330 -31.3330 -3.7791 -3.7791 -3.7777 -3.7777 -3.7737 -3.7737 -3.7649 -3.7649 -3.7602 -3.7602 -3.7581 -3.7581 -3.3393 -3.3393 -3.3367 -3.3367 -3.3341 -3.3341 -3.3149 -3.3149 -3.2996 -3.2996 -3.2973 -3.2973 -3.2935 -3.2935 -3.2885 -3.2885 -3.2795 -3.2795 3.7355 3.7355 4.0801 4.0801 4.4840 4.4840 4.7977 4.7977 5.0072 5.0072 5.0759 5.0759 5.3276 5.3276 5.5536 5.5536 5.8828 5.8828 5.9625 5.9625 6.0334 6.0334 6.3135 6.3135 6.5585 6.5585 6.6492 6.6492 6.8014 6.8014 7.0001 7.0001 7.8255 7.8255 8.3250 8.3250 8.4061 8.4061 8.4798 8.4798 8.7497 8.7497 9.5177 9.5177 9.8794 9.8794 10.9536 10.9536 11.0949 11.0949 11.7013 11.7013 12.3361 12.3361 13.3624 13.3624 13.5106 13.5106 14.3958 14.3958 15.0711 15.0711 15.2530 15.2530 15.4071 15.4071 15.5922 15.5922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3944 ev ! total energy = -1148.77276194 Ry Harris-Foulkes estimate = -1148.77276194 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.62895624 Ry hartree contribution = 350.45704873 Ry xc contribution = -278.77301678 Ry ewald contribution = -677.82770119 Ry smearing contrib. (-TS) = -0.00013645 Ry convergence has been achieved in 10 iterations Writing output data file MgGaAu.save init_run : 4.90s CPU 5.40s WALL ( 1 calls) electrons : 161.34s CPU 165.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.03s CPU 4.41s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 139.84s CPU 143.59s WALL ( 11 calls) sum_band : 19.51s CPU 20.10s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.59s CPU 1.62s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.13s WALL ( 460 calls) cegterg : 137.39s CPU 141.13s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.86s WALL ( 220 calls) addusdens : 0.94s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 89.10s CPU 92.41s WALL ( 998 calls) s_psi : 4.66s CPU 4.62s WALL ( 998 calls) g_psi : 0.09s CPU 0.10s WALL ( 758 calls) cdiaghg : 37.22s CPU 37.05s WALL ( 958 calls) cegterg:over : 3.04s CPU 3.50s WALL ( 758 calls) cegterg:upda : 1.29s CPU 1.50s WALL ( 758 calls) cegterg:last : 0.57s CPU 0.63s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 82.79s CPU 85.24s WALL ( 998 calls) h_psi:vnl : 6.26s CPU 7.10s WALL ( 998 calls) add_vuspsi : 4.19s CPU 4.40s WALL ( 998 calls) General routines calbec : 2.83s CPU 3.63s WALL ( 1218 calls) fft : 0.26s CPU 0.31s WALL ( 335 calls) ffts : 0.05s CPU 0.04s WALL ( 88 calls) fftw : 98.14s CPU 97.80s WALL ( 346596 calls) interpolate : 0.11s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 93.55s CPU 58.03s WALL ( 347019 calls) PWSCF : 2m54.02s CPU 3m 2.31s WALL This run was terminated on: 3:14:25 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=