Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:57:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 124 33 6260 6260 891 Max 125 125 34 6264 6264 898 Sum 4469 4469 1209 225423 225423 32183 bravais-lattice index = 14 lattice parameter (alat) = 11.6577 a.u. unit-cell volume = 1595.6124 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 11.657720 celldm(2)= 1.000000 celldm(3)= 1.007132 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.007132 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.992918 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,-1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,-1,0] -C2 -2 180 deg rotation - cart. axis [1,-1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,-1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,-1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2482295), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4964590), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2482295), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.4964590), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2482295), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4964590), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2482295), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.4964590), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2482295), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 -0.4964590), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2482295), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4964590), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.2482295), wk = 0.0625000 k( 20) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( 0.2500000 0.2500000 -0.2482295), wk = 0.0312500 k( 22) = ( 0.2500000 -0.2500000 0.2482295), wk = 0.0625000 k( 23) = ( 0.2500000 -0.2500000 -0.4964590), wk = 0.0312500 k( 24) = ( -0.5000000 0.2500000 -0.2482295), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 24) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0625000 Dense grid: 225423 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.53 Mb ( 1592, 104) NL pseudopotentials 3.69 Mb ( 796, 304) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6262) G-vector shells 0.02 Mb ( 2846) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.11 Mb ( 1592, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.96 Mb ( 304, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 85.96655, renormalised to 86.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 122.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.3 total cpu time spent up to now is 69.1 secs total energy = -497.07375073 Ry Harris-Foulkes estimate = -497.28862715 Ry estimated scf accuracy < 0.28890568 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 3.1 total cpu time spent up to now is 95.8 secs total energy = -497.11435313 Ry Harris-Foulkes estimate = -497.37113630 Ry estimated scf accuracy < 0.55460283 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.3 total cpu time spent up to now is 120.8 secs total energy = -497.21901288 Ry Harris-Foulkes estimate = -497.21997942 Ry estimated scf accuracy < 0.00229616 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 5.5 total cpu time spent up to now is 152.3 secs total energy = -497.21977202 Ry Harris-Foulkes estimate = -497.21986744 Ry estimated scf accuracy < 0.00021552 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 2.3 total cpu time spent up to now is 174.5 secs total energy = -497.21980816 Ry Harris-Foulkes estimate = -497.21981364 Ry estimated scf accuracy < 0.00001106 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 201.5 secs total energy = -497.21981193 Ry Harris-Foulkes estimate = -497.21981264 Ry estimated scf accuracy < 0.00000199 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 2.2 total cpu time spent up to now is 224.1 secs total energy = -497.21981208 Ry Harris-Foulkes estimate = -497.21981233 Ry estimated scf accuracy < 0.00000071 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 245.9 secs total energy = -497.21981217 Ry Harris-Foulkes estimate = -497.21981219 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 267.7 secs total energy = -497.21981217 Ry Harris-Foulkes estimate = -497.21981218 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.4 total cpu time spent up to now is 291.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28209 PWs) bands (ev): -37.6725 -37.6725 -37.6666 -37.6666 -37.6120 -37.6120 -37.6120 -37.6120 -37.6120 -37.6120 -37.6067 -37.6067 -2.6757 -2.6757 -0.8200 -0.8200 -0.7520 -0.7520 0.3566 0.3566 0.3778 0.3778 2.0620 2.0620 2.0621 2.0621 2.0697 2.0697 2.0945 2.0945 2.6322 2.6322 2.6370 2.6370 2.7825 2.7825 3.0026 3.0026 3.1223 3.1223 3.1272 3.1272 3.3338 3.3338 3.3370 3.3370 3.4511 3.4511 3.4783 3.4783 3.4838 3.4838 3.4990 3.4990 3.6638 3.6638 3.6976 3.6976 3.7022 3.7022 4.4903 4.4903 4.5866 4.5866 4.5979 4.5979 4.8362 4.8362 4.8466 4.8466 4.8812 4.8812 5.7981 5.7981 5.8040 5.8040 6.2544 6.2544 6.2730 6.2730 6.3149 6.3149 9.7715 9.7715 10.1709 10.1709 10.2253 10.2253 10.2776 10.2776 10.9730 10.9730 11.2070 11.2070 11.2087 11.2087 11.2518 11.2518 11.2523 11.2523 11.3983 11.3983 11.4089 11.4089 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 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 0.2482 ( 28158 PWs) bands (ev): -37.6717 -37.6717 -37.6675 -37.6675 -37.6120 -37.6120 -37.6119 -37.6119 -37.6111 -37.6111 -37.6074 -37.6074 -2.4829 -2.4829 -1.2178 -1.2178 -0.6157 -0.6157 0.1634 0.1634 0.4720 0.4720 1.2805 1.2805 2.1951 2.1951 2.2317 2.2317 2.6220 2.6220 2.6952 2.6952 2.7413 2.7413 2.9972 2.9972 3.0253 3.0253 3.1099 3.1099 3.1145 3.1145 3.1804 3.1804 3.3241 3.3241 3.3944 3.3944 3.4401 3.4401 3.4490 3.4490 3.5331 3.5331 3.5828 3.5828 3.6242 3.6242 3.6674 3.6674 4.2033 4.2033 4.3348 4.3348 4.3672 4.3672 5.0329 5.0329 5.1371 5.1371 5.2989 5.2989 5.3057 5.3057 6.4875 6.4875 6.5113 6.5113 6.8771 6.8771 7.1124 7.1124 8.8111 8.8111 8.8445 8.8445 9.0486 9.0486 10.1814 10.1814 11.1238 11.1238 11.2285 11.2285 11.5875 11.5875 11.7503 11.7503 11.7855 11.7855 11.8591 11.8591 12.1515 12.1515 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 0.9973 0.9973 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 0.0000-0.4965 ( 28198 PWs) bands (ev): -37.6697 -37.6697 -37.6696 -37.6696 -37.6120 -37.6120 -37.6119 -37.6119 -37.6092 -37.6092 -37.6092 -37.6092 -1.9402 -1.9402 -1.9402 -1.9402 -0.2544 -0.2544 -0.2544 -0.2544 0.7620 0.7620 0.7620 0.7620 2.5130 2.5130 2.5130 2.5130 2.6299 2.6299 2.6299 2.6299 2.8119 2.8119 2.8119 2.8119 2.9749 2.9749 2.9750 2.9750 3.2311 3.2311 3.2311 3.2311 3.2963 3.2963 3.2963 3.2963 3.4149 3.4149 3.4150 3.4150 3.5230 3.5230 3.5231 3.5231 3.7358 3.7358 3.7358 3.7358 4.1058 4.1058 4.1059 4.1059 4.3035 4.3035 4.3036 4.3036 5.6163 5.6163 5.6163 5.6163 6.6612 6.6612 6.6613 6.6613 7.1629 7.1629 7.1629 7.1629 7.5455 7.5455 7.5455 7.5455 8.7056 8.7056 8.7056 8.7056 9.3850 9.3850 9.3850 9.3850 11.2001 11.2001 11.2001 11.2001 12.6637 12.6637 12.6637 12.6637 12.9794 12.9794 12.9795 12.9795 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 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 0.2500-0.0000 ( 28150 PWs) bands (ev): -37.6717 -37.6717 -37.6675 -37.6675 -37.6120 -37.6120 -37.6119 -37.6119 -37.6111 -37.6111 -37.6074 -37.6074 -2.4784 -2.4784 -1.1806 -1.1806 -0.6591 -0.6591 0.1645 0.1645 0.4559 0.4559 1.2623 1.2623 2.2016 2.2016 2.2394 2.2394 2.6265 2.6265 2.6914 2.6914 2.7387 2.7387 2.9971 2.9971 3.0314 3.0314 3.1132 3.1132 3.1181 3.1181 3.1745 3.1745 3.3261 3.3261 3.3987 3.3987 3.4406 3.4406 3.4435 3.4435 3.5304 3.5304 3.5836 3.5836 3.6331 3.6331 3.6631 3.6631 4.1890 4.1890 4.3197 4.3197 4.3583 4.3583 5.0428 5.0428 5.1750 5.1750 5.3057 5.3057 5.3340 5.3340 6.4643 6.4643 6.4907 6.4907 6.8839 6.8839 7.1206 7.1206 8.8041 8.8041 8.8534 8.8534 9.0208 9.0208 10.2933 10.2933 11.0784 11.0784 11.2369 11.2369 11.5776 11.5776 11.7551 11.7551 11.8345 11.8345 11.8690 11.8690 12.2031 12.2031 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 0.9997 0.9997 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 0.2500 0.2482 ( 28155 PWs) bands (ev): -37.6711 -37.6711 -37.6682 -37.6682 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6079 -37.6079 -2.2942 -2.2942 -1.2288 -1.2288 -0.7873 -0.7873 0.0162 0.0162 0.3973 0.3973 0.8900 0.8900 2.3220 2.3220 2.4743 2.4743 2.6238 2.6238 2.7556 2.7556 2.7916 2.7916 2.9915 2.9915 3.0171 3.0171 3.0855 3.0855 3.1178 3.1178 3.2013 3.2013 3.2922 3.2922 3.3486 3.3486 3.4220 3.4220 3.4383 3.4383 3.5219 3.5219 3.5418 3.5418 3.6339 3.6339 3.7299 3.7299 3.8864 3.8864 4.5978 4.5978 4.6520 4.6520 4.7158 4.7158 5.0335 5.0335 5.8327 5.8327 5.9154 5.9154 6.1592 6.1592 6.6561 6.6561 7.3352 7.3352 7.6732 7.6732 7.8672 7.8672 7.9427 7.9427 10.4285 10.4285 10.4617 10.4617 10.6117 10.6117 10.6439 10.6439 11.6495 11.6495 11.8226 11.8226 11.9229 11.9230 12.0009 12.0009 12.0652 12.1222 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 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 0.2500-0.4965 ( 28194 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6120 -37.6120 -37.6120 -37.6120 -37.6091 -37.6091 -37.6091 -37.6091 -1.7886 -1.7886 -1.7872 -1.7872 -0.4668 -0.4668 -0.4643 -0.4643 0.5442 0.5442 0.5453 0.5453 2.4906 2.4906 2.5349 2.5349 2.7119 2.7119 2.7443 2.7443 2.8429 2.8429 2.8697 2.8697 2.9923 2.9923 3.0419 3.0419 3.1761 3.1761 3.1766 3.1766 3.2438 3.2438 3.2950 3.2950 3.3965 3.3965 3.4195 3.4195 3.4918 3.4918 3.5769 3.5769 3.6559 3.6559 3.7546 3.7546 4.1014 4.1014 4.1679 4.1679 4.6373 4.6373 4.6917 4.6917 5.8041 5.8041 5.8661 5.8661 6.3180 6.3180 6.3303 6.3303 6.9569 6.9569 6.9610 6.9610 7.7442 7.7442 7.8354 7.8354 9.1405 9.1405 9.1448 9.1448 9.5931 9.5931 9.6127 9.6127 11.1344 11.1344 11.1368 11.1368 12.0094 12.0094 12.0454 12.0454 12.5289 12.5289 12.5537 12.5537 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 0.3031 0.3031 0.2402 0.2402 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 = 0.0000-0.5000 0.0000 ( 28118 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6120 -37.6120 -37.6119 -37.6119 -37.6092 -37.6092 -37.6092 -37.6092 -1.9224 -1.9224 -1.9224 -1.9224 -0.2797 -0.2797 -0.2797 -0.2797 0.7440 0.7440 0.7440 0.7440 2.5173 2.5173 2.5173 2.5173 2.6406 2.6406 2.6406 2.6406 2.8089 2.8089 2.8089 2.8089 2.9791 2.9791 2.9792 2.9792 3.2339 3.2339 3.2339 3.2339 3.2885 3.2885 3.2885 3.2885 3.4107 3.4107 3.4108 3.4108 3.5228 3.5228 3.5228 3.5228 3.7324 3.7324 3.7324 3.7324 4.1092 4.1092 4.1092 4.1092 4.2958 4.2958 4.2959 4.2959 5.6354 5.6354 5.6354 5.6354 6.7099 6.7099 6.7099 6.7099 7.1433 7.1433 7.1433 7.1433 7.5274 7.5274 7.5274 7.5274 8.7215 8.7215 8.7215 8.7215 9.4244 9.4244 9.4244 9.4244 11.1722 11.1722 11.1722 11.1722 12.6625 12.6625 12.6625 12.6625 12.9475 12.9475 12.9476 12.9477 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 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 = 0.0000-0.5000 0.2482 ( 28160 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6120 -37.6120 -37.6120 -37.6120 -37.6091 -37.6091 -37.6091 -37.6091 -1.7765 -1.7765 -1.7751 -1.7751 -0.4847 -0.4847 -0.4824 -0.4824 0.5401 0.5401 0.5413 0.5413 2.4906 2.4906 2.5358 2.5358 2.7160 2.7160 2.7460 2.7460 2.8393 2.8393 2.8742 2.8742 2.9940 2.9940 3.0431 3.0431 3.1761 3.1761 3.1763 3.1763 3.2423 3.2423 3.2916 3.2916 3.3956 3.3956 3.4179 3.4179 3.4925 3.4925 3.5759 3.5759 3.6547 3.6547 3.7553 3.7553 4.1007 4.1007 4.1722 4.1722 4.6286 4.6286 4.6882 4.6882 5.8073 5.8073 5.8655 5.8655 6.3245 6.3245 6.3369 6.3369 6.9501 6.9501 6.9536 6.9536 7.7795 7.7795 7.8709 7.8709 9.1765 9.1765 9.1784 9.1784 9.5984 9.5984 9.6181 9.6181 11.0348 11.0348 11.0375 11.0375 11.9779 11.9779 12.0094 12.0094 12.5512 12.5512 12.5733 12.5733 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 0.0299 0.0299 0.0261 0.0261 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 = 0.0000-0.5000-0.4965 ( 28196 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6121 -37.6121 -37.6121 -37.6121 -37.6091 -37.6091 -37.6091 -37.6091 -1.5456 -1.5456 -1.5456 -1.5456 -0.8019 -0.8019 -0.8019 -0.8019 0.4197 0.4197 0.4197 0.4197 2.5034 2.5034 2.5034 2.5034 2.7422 2.7422 2.7422 2.7422 2.9102 2.9102 2.9102 2.9102 3.0463 3.0463 3.0463 3.0463 3.1745 3.1745 3.1745 3.1745 3.2236 3.2236 3.2236 3.2236 3.4097 3.4097 3.4098 3.4098 3.5254 3.5254 3.5254 3.5254 3.6957 3.6957 3.6958 3.6958 4.4227 4.4227 4.4227 4.4227 5.0028 5.0028 5.0028 5.0028 5.1222 5.1222 5.1223 5.1223 6.5285 6.5285 6.5285 6.5285 7.5322 7.5322 7.5322 7.5322 8.2046 8.2046 8.2046 8.2046 9.0749 9.0749 9.0750 9.0750 9.1234 9.1234 9.1234 9.1234 10.9833 10.9833 10.9833 10.9833 11.3401 11.3401 11.3401 11.3401 12.7895 12.7895 12.7895 12.7895 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 0.9817 0.9817 0.9817 0.9817 0.6041 0.6041 0.6040 0.6040 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 0.2500-0.0000 ( 28161 PWs) bands (ev): -37.6711 -37.6711 -37.6681 -37.6681 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6079 -37.6079 -2.2891 -2.2891 -1.1881 -1.1881 -0.8288 -0.8288 0.0221 0.0221 0.3745 0.3745 0.8703 0.8703 2.3344 2.3344 2.4732 2.4732 2.6256 2.6256 2.7529 2.7529 2.7936 2.7936 2.9922 2.9922 3.0178 3.0178 3.0860 3.0860 3.1174 3.1174 3.2023 3.2023 3.2941 3.2941 3.3490 3.3490 3.4247 3.4247 3.4386 3.4386 3.5257 3.5257 3.5405 3.5405 3.6338 3.6338 3.7283 3.7283 3.8910 3.8910 4.5886 4.5886 4.6342 4.6342 4.7201 4.7201 5.0362 5.0362 5.8580 5.8580 5.9092 5.9092 6.1868 6.1868 6.6427 6.6427 7.3467 7.3467 7.6485 7.6485 7.8645 7.8645 7.9517 7.9517 10.4157 10.4157 10.5416 10.5416 10.6286 10.6286 10.6676 10.6676 11.6917 11.6917 11.8242 11.8242 11.9349 11.9350 12.0105 12.0105 12.0696 12.0696 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 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 0.2500 0.2482 ( 28166 PWs) bands (ev): -37.6710 -37.6710 -37.6682 -37.6682 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6078 -37.6078 -2.1138 -2.1138 -1.0825 -1.0825 -1.0375 -1.0375 0.1024 0.1024 0.1090 0.1090 0.5416 0.5416 2.4251 2.4251 2.5364 2.5364 2.6491 2.6491 2.7566 2.7566 2.7878 2.7878 2.9309 2.9309 3.0067 3.0067 3.0808 3.0808 3.1801 3.1801 3.2228 3.2228 3.2292 3.2292 3.3374 3.3374 3.4594 3.4594 3.4886 3.4886 3.5048 3.5048 3.5448 3.5448 3.5884 3.5884 3.6860 3.6860 4.0177 4.0177 4.0797 4.0797 4.5417 4.5417 5.3918 5.3918 5.4188 5.4188 5.9990 5.9990 6.0589 6.0589 6.6093 6.6093 6.7778 6.7778 6.8283 6.8283 7.7971 7.7971 7.8166 7.8166 9.1613 9.1613 9.2507 9.2507 10.4073 10.4073 10.5493 10.5493 10.7908 10.7908 10.8765 10.8765 11.6647 11.6647 11.7314 11.7314 11.9180 11.9180 11.9909 11.9909 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 0.0857 0.0857 0.0001 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 k = 0.2500 0.2500-0.4965 ( 28156 PWs) bands (ev): -37.6709 -37.6709 -37.6683 -37.6683 -37.6120 -37.6120 -37.6120 -37.6120 -37.6106 -37.6106 -37.6077 -37.6077 -1.6500 -1.6500 -1.6282 -1.6282 -0.7705 -0.7705 -0.2782 -0.2782 0.1952 0.1952 0.3122 0.3122 2.4774 2.4774 2.5281 2.5281 2.7048 2.7048 2.7435 2.7435 2.8265 2.8265 2.9088 2.9088 2.9717 2.9717 3.0591 3.0591 3.0972 3.0972 3.2117 3.2117 3.2173 3.2173 3.3436 3.3436 3.4236 3.4236 3.5021 3.5021 3.5310 3.5310 3.5733 3.5733 3.6183 3.6183 3.7881 3.7881 3.8758 3.8758 3.9527 3.9527 4.6432 4.6432 5.4250 5.4250 5.7346 5.7346 5.8373 5.8373 6.5006 6.5006 6.7586 6.7586 7.1897 7.1897 7.5133 7.5133 8.0164 8.0164 8.1229 8.1229 9.0381 9.0381 9.2042 9.2042 9.2766 9.2766 9.6008 9.6008 11.0083 11.0083 11.1143 11.1143 11.3131 11.3131 11.5092 11.5092 11.7762 11.7762 11.9300 11.9300 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 0.9988 0.9988 0.0040 0.0040 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 = 0.2500-0.5000 0.0000 ( 28162 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6120 -37.6120 -37.6120 -37.6120 -37.6091 -37.6091 -37.6091 -37.6091 -1.7674 -1.7674 -1.7660 -1.7660 -0.4882 -0.4882 -0.4859 -0.4859 0.5189 0.5189 0.5203 0.5203 2.4945 2.4945 2.5421 2.5421 2.7157 2.7157 2.7460 2.7460 2.8403 2.8403 2.8766 2.8766 2.9951 2.9951 3.0432 3.0432 3.1776 3.1776 3.1787 3.1787 3.2419 3.2419 3.2935 3.2935 3.3950 3.3950 3.4193 3.4193 3.4985 3.4985 3.5775 3.5775 3.6591 3.6591 3.7605 3.7605 4.0910 4.0910 4.1580 4.1580 4.6258 4.6258 4.6833 4.6833 5.8063 5.8063 5.8672 5.8672 6.3414 6.3414 6.3525 6.3525 6.9391 6.9391 6.9433 6.9433 7.7867 7.7867 7.8766 7.8766 9.1884 9.1884 9.1914 9.1914 9.5954 9.5954 9.6143 9.6143 11.1483 11.1483 11.1506 11.1506 11.9889 11.9889 12.0212 12.0212 12.5281 12.5281 12.5526 12.5526 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 0.0127 0.0127 0.0102 0.0102 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 = 0.2500-0.5000 0.2482 ( 28170 PWs) bands (ev): -37.6709 -37.6709 -37.6683 -37.6683 -37.6120 -37.6120 -37.6120 -37.6120 -37.6106 -37.6106 -37.6077 -37.6077 -1.6395 -1.6395 -1.6087 -1.6087 -0.7883 -0.7883 -0.2987 -0.2987 0.1844 0.1844 0.3104 0.3104 2.4783 2.4783 2.5300 2.5300 2.7047 2.7047 2.7444 2.7444 2.8261 2.8261 2.9133 2.9133 2.9729 2.9729 3.0610 3.0610 3.0948 3.0948 3.2128 3.2128 3.2189 3.2189 3.3396 3.3396 3.4250 3.4250 3.5015 3.5015 3.5329 3.5329 3.5738 3.5738 3.6168 3.6168 3.7924 3.7924 3.8774 3.8774 3.9518 3.9518 4.6370 4.6370 5.3972 5.3972 5.7276 5.7276 5.8382 5.8382 6.5093 6.5093 6.7640 6.7640 7.2394 7.2394 7.4870 7.4870 8.0683 8.0683 8.1087 8.1087 9.0759 9.0759 9.2016 9.2016 9.3282 9.3282 9.6246 9.6246 10.9495 10.9495 11.0699 11.0699 11.2807 11.2807 11.4775 11.4775 11.8251 11.8251 11.9992 11.9992 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 0.9804 0.9804 0.0048 0.0048 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 = 0.2500-0.5000-0.4965 ( 28160 PWs) bands (ev): -37.6715 -37.6715 -37.6677 -37.6677 -37.6121 -37.6121 -37.6121 -37.6121 -37.6112 -37.6112 -37.6071 -37.6071 -1.3995 -1.3995 -1.3879 -1.3879 -1.0517 -1.0517 -0.4769 -0.4769 0.0759 0.0759 0.0898 0.0898 2.4731 2.4731 2.4920 2.4920 2.6982 2.6982 2.7223 2.7223 2.8251 2.8251 2.9303 2.9303 2.9534 2.9534 3.0424 3.0424 3.1263 3.1263 3.2204 3.2204 3.2275 3.2275 3.3296 3.3296 3.3939 3.3939 3.5443 3.5443 3.5481 3.5481 3.5722 3.5722 3.6393 3.6393 3.7365 3.7365 4.0442 4.0442 4.0571 4.0571 4.1012 4.1012 5.1949 5.1949 6.2247 6.2247 6.2426 6.2426 6.7774 6.7774 7.6113 7.6113 7.7740 7.7740 8.1081 8.1081 8.2398 8.2398 8.3026 8.3026 8.9157 8.9157 9.1223 9.1223 9.1580 9.1580 9.2779 9.2779 10.1519 10.1519 10.2246 10.2246 11.1106 11.1106 11.1314 11.1314 11.4015 11.4015 11.4282 11.4282 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 0.6234 0.6234 0.1073 0.1073 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 =-0.5000-0.5000 0.0000 ( 28228 PWs) bands (ev): -37.6696 -37.6696 -37.6696 -37.6696 -37.6121 -37.6121 -37.6121 -37.6121 -37.6091 -37.6091 -37.6091 -37.6091 -1.5117 -1.5117 -1.5117 -1.5117 -0.8306 -0.8306 -0.8306 -0.8306 0.3890 0.3890 0.3890 0.3890 2.5084 2.5084 2.5084 2.5084 2.7425 2.7425 2.7425 2.7425 2.9128 2.9128 2.9129 2.9129 3.0459 3.0459 3.0460 3.0460 3.1799 3.1799 3.1799 3.1799 3.2232 3.2232 3.2232 3.2232 3.4082 3.4082 3.4082 3.4082 3.5372 3.5372 3.5372 3.5372 3.6984 3.6984 3.6985 3.6985 4.4101 4.4101 4.4102 4.4102 5.0143 5.0143 5.0143 5.0143 5.0957 5.0957 5.0957 5.0957 6.5035 6.5035 6.5035 6.5035 7.5858 7.5858 7.5858 7.5858 8.2304 8.2304 8.2304 8.2304 9.1187 9.1187 9.1187 9.1187 9.1586 9.1586 9.1586 9.1586 10.9687 10.9687 10.9687 10.9687 11.3642 11.3642 11.3642 11.3642 12.7813 12.7813 12.7813 12.7813 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 0.6823 0.6823 0.6822 0.6822 0.1026 0.1026 0.1026 0.1026 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 =-0.5000-0.5000 0.2482 ( 28184 PWs) bands (ev): -37.6715 -37.6715 -37.6677 -37.6677 -37.6121 -37.6121 -37.6121 -37.6121 -37.6112 -37.6112 -37.6071 -37.6071 -1.3667 -1.3667 -1.3653 -1.3653 -1.0804 -1.0804 -0.5071 -0.5071 0.0735 0.0735 0.0739 0.0739 2.4744 2.4744 2.4932 2.4932 2.6948 2.6948 2.7260 2.7260 2.8276 2.8276 2.9289 2.9289 2.9573 2.9573 3.0428 3.0428 3.1292 3.1292 3.2211 3.2211 3.2286 3.2286 3.3282 3.3282 3.3934 3.3934 3.5457 3.5457 3.5508 3.5508 3.5792 3.5792 3.6381 3.6381 3.7379 3.7379 4.0442 4.0442 4.0478 4.0478 4.1002 4.1002 5.1854 5.1854 6.2117 6.2117 6.2251 6.2251 6.7402 6.7402 7.6560 7.6560 7.8241 7.8241 8.0785 8.0785 8.2644 8.2644 8.3185 8.3185 8.9481 8.9481 9.1765 9.1765 9.1812 9.1812 9.3065 9.3065 10.1630 10.1630 10.2431 10.2431 11.1578 11.1578 11.1717 11.1717 11.3113 11.3113 11.3323 11.3323 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 0.0299 0.0299 0.0214 0.0214 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 =-0.5000-0.5000-0.4965 ( 28160 PWs) bands (ev): -37.6722 -37.6722 -37.6668 -37.6668 -37.6121 -37.6121 -37.6121 -37.6121 -37.6121 -37.6121 -37.6064 -37.6064 -1.1705 -1.1705 -1.1430 -1.1430 -1.1400 -1.1400 -0.3346 -0.3346 -0.3030 -0.3030 -0.3023 -0.3023 2.4547 2.4547 2.4558 2.4558 2.6741 2.6741 2.6823 2.6823 2.7912 2.7912 2.8174 2.8174 2.9648 2.9648 2.9679 2.9679 3.1517 3.1517 3.2334 3.2334 3.2342 3.2342 3.3181 3.3181 3.3776 3.3776 3.5883 3.5883 3.5886 3.5886 3.6273 3.6273 3.6279 3.6279 3.8249 3.8249 3.9210 3.9210 4.0289 4.0289 4.0306 4.0306 4.4591 4.4591 7.6717 7.6717 7.8013 7.8013 7.8227 7.8227 8.1104 8.1104 8.1688 8.1688 8.6226 8.6226 8.6283 8.6283 8.6682 8.6682 8.9000 8.9000 8.9136 8.9136 8.9705 8.9705 9.4130 9.4130 9.4221 9.4221 9.4597 9.4597 9.6180 9.6180 9.6712 9.6712 10.9231 10.9231 11.0096 11.0096 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 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 = 0.2500-0.0000-0.2482 ( 28155 PWs) bands (ev): -37.6711 -37.6711 -37.6682 -37.6682 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6079 -37.6079 -2.2942 -2.2942 -1.2288 -1.2288 -0.7873 -0.7873 0.0162 0.0162 0.3973 0.3973 0.8900 0.8900 2.3220 2.3220 2.4742 2.4742 2.6238 2.6238 2.7556 2.7556 2.7916 2.7916 2.9915 2.9915 3.0171 3.0171 3.0855 3.0855 3.1178 3.1178 3.2013 3.2013 3.2922 3.2922 3.3486 3.3486 3.4220 3.4220 3.4383 3.4383 3.5219 3.5219 3.5418 3.5418 3.6339 3.6339 3.7299 3.7299 3.8864 3.8864 4.5978 4.5978 4.6520 4.6520 4.7158 4.7158 5.0335 5.0335 5.8327 5.8327 5.9154 5.9154 6.1592 6.1592 6.6561 6.6561 7.3352 7.3352 7.6732 7.6732 7.8672 7.8672 7.9427 7.9427 10.4285 10.4285 10.4617 10.4617 10.6117 10.6117 10.6439 10.6439 11.6495 11.6495 11.8226 11.8227 11.9229 11.9233 12.0009 12.0009 12.0652 12.1237 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 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 = 0.2500-0.2500 0.0000 ( 28161 PWs) bands (ev): -37.6711 -37.6711 -37.6681 -37.6681 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6079 -37.6079 -2.2891 -2.2891 -1.1881 -1.1881 -0.8288 -0.8288 0.0221 0.0221 0.3745 0.3745 0.8703 0.8703 2.3344 2.3344 2.4732 2.4732 2.6256 2.6256 2.7529 2.7529 2.7935 2.7935 2.9922 2.9922 3.0178 3.0178 3.0860 3.0860 3.1174 3.1174 3.2022 3.2022 3.2941 3.2941 3.3490 3.3490 3.4247 3.4247 3.4386 3.4386 3.5257 3.5257 3.5405 3.5405 3.6338 3.6338 3.7283 3.7283 3.8910 3.8910 4.5886 4.5886 4.6342 4.6342 4.7201 4.7201 5.0362 5.0362 5.8580 5.8580 5.9092 5.9092 6.1868 6.1868 6.6427 6.6427 7.3467 7.3467 7.6485 7.6485 7.8645 7.8645 7.9517 7.9517 10.4157 10.4157 10.5416 10.5416 10.6286 10.6286 10.6676 10.6676 11.6917 11.6917 11.8242 11.8242 11.9349 11.9349 12.0105 12.0105 12.0696 12.0697 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 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 0.2500-0.2482 ( 28166 PWs) bands (ev): -37.6710 -37.6710 -37.6682 -37.6682 -37.6120 -37.6120 -37.6120 -37.6120 -37.6106 -37.6106 -37.6078 -37.6078 -2.1138 -2.1138 -1.0825 -1.0825 -1.0375 -1.0375 0.1024 0.1024 0.1090 0.1090 0.5416 0.5416 2.4251 2.4251 2.5364 2.5364 2.6491 2.6491 2.7566 2.7566 2.7878 2.7878 2.9309 2.9309 3.0066 3.0066 3.0808 3.0808 3.1801 3.1801 3.2229 3.2229 3.2292 3.2292 3.3374 3.3374 3.4594 3.4594 3.4886 3.4886 3.5048 3.5048 3.5448 3.5448 3.5884 3.5884 3.6860 3.6860 4.0177 4.0177 4.0797 4.0797 4.5417 4.5417 5.3918 5.3918 5.4188 5.4188 5.9990 5.9990 6.0589 6.0589 6.6093 6.6093 6.7778 6.7778 6.8283 6.8283 7.7971 7.7971 7.8166 7.8166 9.1613 9.1613 9.2507 9.2507 10.4073 10.4073 10.5493 10.5493 10.7908 10.7908 10.8765 10.8765 11.6647 11.6647 11.7314 11.7314 11.9180 11.9180 11.9909 11.9909 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 0.0857 0.0857 0.0001 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 k = 0.2500-0.2500 0.2482 ( 28166 PWs) bands (ev): -37.6710 -37.6710 -37.6682 -37.6682 -37.6120 -37.6120 -37.6120 -37.6120 -37.6105 -37.6105 -37.6078 -37.6078 -2.1138 -2.1138 -1.0825 -1.0825 -1.0375 -1.0375 0.1024 0.1024 0.1090 0.1090 0.5416 0.5416 2.4251 2.4251 2.5364 2.5364 2.6491 2.6491 2.7566 2.7566 2.7878 2.7878 2.9309 2.9309 3.0067 3.0067 3.0808 3.0808 3.1801 3.1801 3.2228 3.2228 3.2292 3.2292 3.3374 3.3374 3.4594 3.4594 3.4886 3.4886 3.5048 3.5048 3.5448 3.5448 3.5884 3.5884 3.6860 3.6860 4.0177 4.0177 4.0797 4.0797 4.5417 4.5417 5.3918 5.3918 5.4188 5.4188 5.9990 5.9990 6.0589 6.0589 6.6093 6.6093 6.7778 6.7778 6.8283 6.8283 7.7971 7.7971 7.8166 7.8166 9.1613 9.1613 9.2507 9.2507 10.4073 10.4073 10.5493 10.5493 10.7908 10.7908 10.8765 10.8765 11.6647 11.6647 11.7314 11.7314 11.9180 11.9180 11.9909 11.9909 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 0.0857 0.0857 0.0001 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 k = 0.2500-0.2500-0.4965 ( 28156 PWs) bands (ev): -37.6709 -37.6709 -37.6683 -37.6683 -37.6120 -37.6120 -37.6120 -37.6120 -37.6106 -37.6106 -37.6077 -37.6077 -1.6500 -1.6500 -1.6282 -1.6282 -0.7705 -0.7705 -0.2782 -0.2782 0.1952 0.1952 0.3122 0.3122 2.4774 2.4774 2.5281 2.5281 2.7048 2.7048 2.7435 2.7435 2.8265 2.8265 2.9088 2.9088 2.9717 2.9717 3.0591 3.0591 3.0972 3.0972 3.2117 3.2117 3.2174 3.2174 3.3436 3.3436 3.4236 3.4236 3.5021 3.5021 3.5310 3.5310 3.5733 3.5733 3.6183 3.6183 3.7881 3.7881 3.8758 3.8758 3.9528 3.9528 4.6432 4.6432 5.4250 5.4250 5.7346 5.7346 5.8373 5.8373 6.5006 6.5006 6.7586 6.7586 7.1897 7.1897 7.5133 7.5133 8.0164 8.0164 8.1229 8.1229 9.0381 9.0381 9.2042 9.2042 9.2766 9.2766 9.6008 9.6008 11.0083 11.0083 11.1143 11.1143 11.3131 11.3131 11.5092 11.5092 11.7762 11.7762 11.9300 11.9300 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 0.9988 0.9988 0.0040 0.0040 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 =-0.5000 0.2500-0.2482 ( 28170 PWs) bands (ev): -37.6709 -37.6709 -37.6683 -37.6683 -37.6120 -37.6120 -37.6120 -37.6120 -37.6106 -37.6106 -37.6077 -37.6077 -1.6395 -1.6395 -1.6087 -1.6087 -0.7883 -0.7883 -0.2987 -0.2987 0.1844 0.1844 0.3104 0.3104 2.4783 2.4783 2.5300 2.5300 2.7047 2.7047 2.7444 2.7444 2.8261 2.8261 2.9133 2.9133 2.9729 2.9729 3.0610 3.0610 3.0948 3.0948 3.2128 3.2128 3.2189 3.2189 3.3396 3.3396 3.4250 3.4250 3.5015 3.5015 3.5329 3.5329 3.5738 3.5738 3.6168 3.6168 3.7924 3.7924 3.8774 3.8774 3.9518 3.9518 4.6370 4.6370 5.3972 5.3972 5.7276 5.7276 5.8382 5.8382 6.5093 6.5093 6.7640 6.7640 7.2394 7.2394 7.4870 7.4870 8.0683 8.0683 8.1087 8.1087 9.0759 9.0759 9.2016 9.2016 9.3282 9.3282 9.6247 9.6247 10.9495 10.9495 11.0699 11.0699 11.2807 11.2807 11.4775 11.4775 11.8251 11.8251 11.9992 11.9992 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 0.9804 0.9804 0.0048 0.0048 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 9.1291 ev ! total energy = -497.21981218 Ry Harris-Foulkes estimate = -497.21981218 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.35406700 Ry hartree contribution = 110.93478600 Ry xc contribution = -151.49471910 Ry ewald contribution = -341.30521237 Ry smearing contrib. (-TS) = -0.00059970 Ry convergence has been achieved in 10 iterations Writing output data file Li3Ag2Ge3.save init_run : 12.65s CPU 12.88s WALL ( 1 calls) electrons : 268.76s CPU 276.67s WALL ( 1 calls) Called by init_run: wfcinit : 12.02s CPU 12.14s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 232.67s CPU 239.22s WALL ( 11 calls) sum_band : 34.50s CPU 35.30s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.40s CPU 2.01s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.40s CPU 1.45s WALL ( 552 calls) cegterg : 217.93s CPU 224.09s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.63s CPU 1.63s WALL ( 264 calls) addusdens : 1.09s CPU 1.71s WALL ( 11 calls) Called by *egterg: h_psi : 162.62s CPU 163.43s WALL ( 1115 calls) s_psi : 13.03s CPU 12.96s WALL ( 1115 calls) g_psi : 0.54s CPU 0.51s WALL ( 827 calls) cdiaghg : 18.13s CPU 18.43s WALL ( 1067 calls) cegterg:over : 11.45s CPU 11.42s WALL ( 827 calls) cegterg:upda : 11.70s CPU 11.75s WALL ( 827 calls) cegterg:last : 4.07s CPU 4.02s WALL ( 264 calls) cdiaghg:chol : 1.06s CPU 1.11s WALL ( 1067 calls) cdiaghg:inve : 0.79s CPU 0.82s WALL ( 1067 calls) cdiaghg:para : 1.40s CPU 1.48s WALL ( 2134 calls) Called by h_psi: h_psi:vloc : 136.43s CPU 137.17s WALL ( 1115 calls) h_psi:vnl : 24.73s CPU 24.86s WALL ( 1115 calls) add_vuspsi : 12.13s CPU 12.23s WALL ( 1115 calls) General routines calbec : 16.96s CPU 16.99s WALL ( 1379 calls) fft : 0.20s CPU 0.21s WALL ( 211 calls) fftw : 152.48s CPU 153.65s WALL ( 355200 calls) Parallel routines fft_scatter : 40.02s CPU 40.07s WALL ( 355411 calls) PWSCF : 4m51.92s CPU 5m 5.13s WALL This run was terminated on: 19: 2:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=