Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:35 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 22 6 6474 1120 162 Max 71 23 7 6485 1149 169 Sum 5065 1597 437 466361 81705 11973 bravais-lattice index = 14 lattice parameter (alat) = 9.9891 a.u. unit-cell volume = 1709.4899 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 9.989092 celldm(2)= 1.000000 celldm(3)= 1.715096 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 1.715096 ) 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 0.583058 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] 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 S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1943525), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1943525), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1943525), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1943525), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1943525), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1943525), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.1943525), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 466361 G-vectors FFT dimensions: ( 81, 81, 144) Smooth grid: 81705 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 298, 164) NL pseudopotentials 0.85 Mb ( 149, 372) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.05 Mb ( 6476) G-vector shells 0.02 Mb ( 3263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 298, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.86 Mb ( 372, 2, 164) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 135.99003, renormalised to 136.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -922.04446679 Ry Harris-Foulkes estimate = -927.27619912 Ry estimated scf accuracy < 6.77649349 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 4.1 total cpu time spent up to now is 42.9 secs total energy = -920.07818660 Ry Harris-Foulkes estimate = -931.78915262 Ry estimated scf accuracy < 34.36841690 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.9 total cpu time spent up to now is 59.6 secs total energy = -925.62289531 Ry Harris-Foulkes estimate = -926.42005377 Ry estimated scf accuracy < 2.19565258 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.9 total cpu time spent up to now is 72.6 secs total energy = -925.97642988 Ry Harris-Foulkes estimate = -926.06748451 Ry estimated scf accuracy < 0.26188976 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 6.2 total cpu time spent up to now is 92.9 secs total energy = -926.05161249 Ry Harris-Foulkes estimate = -926.07310756 Ry estimated scf accuracy < 0.06034493 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 2.2 total cpu time spent up to now is 104.4 secs total energy = -926.05904992 Ry Harris-Foulkes estimate = -926.06079480 Ry estimated scf accuracy < 0.00380353 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 5.2 total cpu time spent up to now is 128.2 secs total energy = -926.06214049 Ry Harris-Foulkes estimate = -926.06291145 Ry estimated scf accuracy < 0.00251560 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 1.1 total cpu time spent up to now is 139.8 secs total energy = -926.06197983 Ry Harris-Foulkes estimate = -926.06229484 Ry estimated scf accuracy < 0.00074299 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 3.6 total cpu time spent up to now is 159.6 secs total energy = -926.06226006 Ry Harris-Foulkes estimate = -926.06234187 Ry estimated scf accuracy < 0.00023389 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 170.3 secs total energy = -926.06223011 Ry Harris-Foulkes estimate = -926.06227288 Ry estimated scf accuracy < 0.00007130 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 3.5 total cpu time spent up to now is 188.1 secs total energy = -926.06226852 Ry Harris-Foulkes estimate = -926.06229932 Ry estimated scf accuracy < 0.00007800 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 1.8 total cpu time spent up to now is 199.2 secs total energy = -926.06226325 Ry Harris-Foulkes estimate = -926.06227350 Ry estimated scf accuracy < 0.00001544 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 218.5 secs total energy = -926.06227660 Ry Harris-Foulkes estimate = -926.06228880 Ry estimated scf accuracy < 0.00003886 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.4 total cpu time spent up to now is 231.5 secs total energy = -926.06227554 Ry Harris-Foulkes estimate = -926.06227850 Ry estimated scf accuracy < 0.00001026 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 3.2 total cpu time spent up to now is 248.1 secs total energy = -926.06227878 Ry Harris-Foulkes estimate = -926.06227880 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 4.1 total cpu time spent up to now is 268.1 secs total energy = -926.06227877 Ry Harris-Foulkes estimate = -926.06227886 Ry estimated scf accuracy < 0.00000025 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 4.1 total cpu time spent up to now is 282.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10223 PWs) bands (ev): -54.7322 -54.7322 -54.7320 -54.7320 -30.7409 -30.7409 -30.7403 -30.7403 -28.4085 -28.4085 -28.4079 -28.4079 -28.2135 -28.2135 -28.2135 -28.2135 -12.5347 -12.5347 -12.3576 -12.3576 -10.8322 -10.8322 -10.8299 -10.8299 -10.5198 -10.5198 -10.5158 -10.5158 -10.3745 -10.3745 -10.3536 -10.3536 -10.0872 -10.0872 -9.8639 -9.8639 -9.8351 -9.8351 -9.7662 -9.7662 -3.3507 -3.3507 -3.3281 -3.3281 -0.4797 -0.4797 -0.3115 -0.3115 -0.1373 -0.1373 0.0842 0.0842 0.2180 0.2180 0.3736 0.3736 0.4001 0.4001 0.5956 0.5956 0.6605 0.6605 0.7893 0.7893 0.9344 0.9344 0.9731 0.9731 1.6770 1.6770 1.7839 1.7839 1.9367 1.9367 1.9631 1.9631 2.0267 2.0267 2.1803 2.1803 2.4028 2.4028 2.4927 2.4927 2.5158 2.5158 2.6580 2.6580 3.0296 3.0296 3.1191 3.1191 3.7929 3.7929 3.8527 3.8527 3.9507 3.9507 3.9773 3.9773 4.1081 4.1081 4.3402 4.3402 4.4139 4.4139 4.4333 4.4333 4.5543 4.5543 4.6960 4.6960 4.7739 4.7739 4.9811 4.9811 5.3854 5.3854 5.3955 5.3955 5.4142 5.4142 5.5699 5.5699 5.5705 5.5705 5.5786 5.5786 5.7813 5.7813 5.7854 5.7854 5.8903 5.8903 6.2250 6.2250 10.0002 10.0002 10.0283 10.0283 10.3985 10.3985 10.4174 10.4174 10.4404 10.4404 10.4951 10.4951 10.7133 10.7133 11.6926 11.6926 11.7341 11.7341 12.0278 12.0278 12.3935 12.3935 12.5610 12.5610 12.6847 12.6847 12.8471 12.8471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1944 ( 10198 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7409 -30.7409 -30.7402 -30.7402 -28.4085 -28.4085 -28.4079 -28.4079 -28.2134 -28.2134 -28.2134 -28.2134 -12.5243 -12.5243 -12.3695 -12.3695 -10.8318 -10.8318 -10.8299 -10.8299 -10.5240 -10.5240 -10.5121 -10.5121 -10.4204 -10.4204 -10.2938 -10.2938 -10.0986 -10.0986 -9.8642 -9.8642 -9.8348 -9.8348 -9.7663 -9.7663 -3.4143 -3.4143 -3.2709 -3.2709 -0.4821 -0.4821 -0.3088 -0.3088 -0.1165 -0.1165 0.0860 0.0860 0.2324 0.2324 0.4028 0.4028 0.4092 0.4092 0.5958 0.5958 0.6656 0.6656 0.7922 0.7922 0.9546 0.9546 0.9895 0.9895 1.6572 1.6572 1.7362 1.7362 1.9523 1.9523 1.9845 1.9845 2.0215 2.0215 2.0243 2.0243 2.2942 2.2942 2.3958 2.3958 2.4040 2.4040 2.5972 2.5972 3.3300 3.3300 3.3981 3.3981 3.6947 3.6947 3.9612 3.9612 4.0683 4.0683 4.1103 4.1103 4.1381 4.1381 4.1603 4.1603 4.4216 4.4216 4.4792 4.4792 4.4986 4.4986 4.6441 4.6441 4.6731 4.6731 4.9917 4.9917 5.1950 5.1950 5.2521 5.2521 5.2613 5.2613 5.6461 5.6461 5.6518 5.6518 5.7648 5.7648 5.7661 5.7661 5.7717 5.7717 6.1176 6.1176 6.1232 6.1232 9.8044 9.8044 10.0187 10.0187 10.3000 10.3000 10.4230 10.4230 10.4282 10.4282 10.4918 10.4918 10.9465 10.9465 11.7109 11.7109 11.7673 11.7673 12.1393 12.1393 12.3565 12.3565 12.4532 12.4532 12.5077 12.5077 12.9290 12.9290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 10207 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7409 -30.7408 -30.7404 -30.7403 -28.4087 -28.4083 -28.4082 -28.4077 -28.2138 -28.2137 -28.2132 -28.2132 -12.4769 -12.4753 -12.3257 -12.3239 -10.8839 -10.8820 -10.8615 -10.8543 -10.6567 -10.6495 -10.6319 -10.6212 -10.2872 -10.2713 -10.2610 -10.2506 -10.0953 -10.0517 -9.9094 -9.8646 -9.8412 -9.8181 -9.7925 -9.7483 -3.2937 -3.2888 -3.2733 -3.2697 -0.4509 -0.4480 -0.3418 -0.2245 -0.1662 -0.1180 -0.0373 0.0926 0.1160 0.2243 0.3153 0.3485 0.3779 0.4365 0.5213 0.6250 0.6524 0.6943 0.7517 0.7648 0.9487 0.9535 0.9884 1.1087 1.5929 1.6151 1.7510 1.7872 1.8993 1.9182 1.9836 2.0088 2.0425 2.0651 2.3069 2.3293 2.3502 2.3753 2.5260 2.5460 2.6348 2.6433 2.7833 2.7881 2.9421 3.0238 3.2457 3.2677 3.3927 3.4213 3.6913 3.7613 3.9489 3.9539 4.0089 4.0244 4.0340 4.0393 4.3163 4.3431 4.4239 4.4545 4.6018 4.6064 4.6338 4.6460 4.7783 4.8215 4.8764 4.8968 4.9297 4.9332 5.0562 5.0621 5.2528 5.2614 5.4588 5.4642 5.4673 5.4739 5.6033 5.6084 5.6161 5.6195 5.7324 5.7329 5.8126 5.8370 5.9942 6.0046 6.1051 6.1111 9.8127 9.8348 9.8941 9.9242 10.0681 10.0868 10.3448 10.3458 10.6105 10.7193 10.7589 10.8432 10.8697 10.9202 11.5417 11.6435 11.7208 11.7280 11.9605 12.1363 12.1842 12.2042 12.3885 12.4111 12.6894 12.6911 12.7547 12.8186 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1944 ( 10199 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7409 -30.7409 -30.7403 -30.7402 -28.4087 -28.4083 -28.4082 -28.4077 -28.2137 -28.2137 -28.2133 -28.2132 -12.4684 -12.4665 -12.3348 -12.3335 -10.8886 -10.8859 -10.8590 -10.8524 -10.6578 -10.6481 -10.6327 -10.6219 -10.3024 -10.2990 -10.2295 -10.2192 -10.0991 -10.0593 -9.9098 -9.8639 -9.8412 -9.8178 -9.7929 -9.7491 -3.3457 -3.3417 -3.2260 -3.2209 -0.4515 -0.4468 -0.3333 -0.2253 -0.1599 -0.1009 -0.0379 0.0912 0.1180 0.2258 0.3323 0.3666 0.4055 0.4316 0.5356 0.6205 0.6519 0.6951 0.7441 0.7743 0.9392 0.9491 0.9997 1.0877 1.5488 1.6082 1.7740 1.8186 1.8516 1.9002 1.9533 1.9972 2.0341 2.0862 2.1704 2.1853 2.2961 2.3571 2.4906 2.5148 2.6598 2.6864 2.7666 2.7960 3.1782 3.2169 3.4374 3.4408 3.5348 3.5638 3.6618 3.7086 3.8050 3.8172 3.8230 3.8350 3.9278 3.9407 4.3141 4.3474 4.4894 4.4963 4.6365 4.6461 4.6820 4.6934 4.7674 4.7743 4.8751 4.8871 4.9429 4.9720 5.1144 5.1213 5.2186 5.2247 5.3114 5.3187 5.5033 5.5074 5.5935 5.6037 5.6206 5.6227 5.7341 5.7491 5.8191 5.8278 6.0645 6.0655 6.1606 6.1638 9.6694 9.7463 9.9094 9.9433 9.9973 10.0327 10.3514 10.3675 10.6271 10.6743 10.7268 10.7916 10.8639 10.9132 11.5828 11.6658 11.8013 11.9433 12.0433 12.1563 12.2219 12.2378 12.3316 12.4249 12.6290 12.6832 12.7662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 10228 PWs) bands (ev): -54.7321 -54.7321 -54.7321 -54.7321 -30.7408 -30.7407 -30.7406 -30.7405 -28.4088 -28.4087 -28.4079 -28.4077 -28.2140 -28.2140 -28.2132 -28.2132 -12.3500 -12.3487 -12.2852 -12.2841 -11.0027 -11.0014 -10.9789 -10.9754 -10.7192 -10.7100 -10.7031 -10.6972 -10.2047 -10.2003 -10.1902 -10.1845 -10.0553 -10.0013 -9.9801 -9.9282 -9.8277 -9.8094 -9.7874 -9.7576 -3.1921 -3.1883 -3.1821 -3.1808 -0.3828 -0.3384 -0.3334 -0.1838 -0.1785 -0.1610 -0.1082 -0.0680 0.1211 0.1798 0.2541 0.3065 0.3684 0.3937 0.5035 0.5522 0.6165 0.6224 0.6421 0.6927 1.0734 1.0911 1.1254 1.2490 1.5089 1.5120 1.6191 1.6916 1.9424 1.9629 1.9657 2.0064 2.3107 2.3149 2.3839 2.4047 2.5273 2.5526 2.6131 2.6220 2.7540 2.7792 2.9276 2.9412 2.9809 2.9889 3.1205 3.1222 3.3440 3.4180 3.4520 3.4724 3.7461 3.7504 3.7620 3.8113 4.1215 4.1403 4.2797 4.2886 4.3789 4.4008 4.5136 4.5190 4.7673 4.7706 4.8126 4.8130 4.9416 4.9592 4.9754 4.9791 5.2260 5.2360 5.2459 5.2506 5.3934 5.3942 5.4010 5.4085 5.5466 5.5597 5.6201 5.6297 5.6736 5.6977 5.7418 5.7499 6.0215 6.0358 6.0362 6.0439 9.4717 9.4944 9.5511 9.5652 10.0936 10.0977 10.1807 10.1813 10.7887 10.8681 10.9664 10.9957 11.3541 11.3925 11.5714 11.6060 11.7690 11.8086 11.9145 11.9159 12.1874 12.1969 12.3383 12.3437 12.4946 12.5604 12.5817 12.5983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1944 ( 10213 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7408 -30.7407 -30.7406 -30.7405 -28.4088 -28.4086 -28.4079 -28.4077 -28.2140 -28.2139 -28.2132 -28.2132 -12.3464 -12.3445 -12.2880 -12.2874 -11.0082 -11.0064 -10.9772 -10.9737 -10.7176 -10.7112 -10.7043 -10.6976 -10.2109 -10.2053 -10.1834 -10.1786 -10.0520 -9.9992 -9.9796 -9.9253 -9.8280 -9.8099 -9.7878 -9.7587 -3.2120 -3.2093 -3.1635 -3.1602 -0.3780 -0.3387 -0.3301 -0.1902 -0.1797 -0.1637 -0.1112 -0.0718 0.1201 0.1581 0.2579 0.3026 0.3773 0.3957 0.5027 0.5505 0.6104 0.6310 0.6444 0.6915 1.0178 1.0323 1.1050 1.1649 1.5693 1.6381 1.7665 1.8176 1.8508 1.8782 1.9097 1.9654 2.3520 2.3670 2.4681 2.4909 2.5586 2.6000 2.6210 2.6326 2.7742 2.7902 2.8927 2.9149 2.9805 2.9927 3.1076 3.1409 3.3362 3.3650 3.5046 3.5238 3.6855 3.6990 3.8166 3.8261 3.8461 3.8540 4.0759 4.0925 4.4241 4.4346 4.6428 4.6497 4.8065 4.8205 4.9176 4.9248 4.9522 4.9811 5.0384 5.0464 5.1867 5.1979 5.2615 5.2631 5.3016 5.3109 5.3663 5.3732 5.5716 5.5773 5.6194 5.6270 5.6358 5.6395 5.7692 5.7780 6.0839 6.0933 6.1036 6.1060 9.4347 9.4725 9.5379 9.5409 10.0304 10.0409 10.1789 10.1915 10.7728 10.8578 10.9165 10.9463 11.2854 11.3139 11.5033 11.5356 11.7932 11.8339 11.9545 11.9763 12.3757 12.3995 12.4389 12.4672 12.5910 12.6101 12.6396 12.6983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 10184 PWs) bands (ev): -54.7320 -54.7320 -54.7319 -54.7319 -30.7408 -30.7408 -30.7404 -30.7403 -28.4087 -28.4084 -28.4081 -28.4077 -28.2138 -28.2138 -28.2132 -28.2132 -12.4285 -12.4279 -12.2985 -12.2980 -10.8983 -10.8904 -10.8617 -10.8558 -10.8080 -10.7955 -10.5335 -10.5329 -10.3989 -10.3952 -10.1804 -10.1771 -10.0865 -10.0435 -9.9201 -9.8635 -9.8475 -9.8377 -9.7932 -9.7543 -3.2414 -3.2337 -3.2124 -3.2108 -0.4189 -0.4183 -0.3480 -0.2014 -0.1909 -0.1018 -0.0821 0.0558 0.0679 0.1720 0.3114 0.3571 0.3818 0.4099 0.4758 0.5666 0.6619 0.6929 0.7125 0.7852 0.8855 0.9700 1.0981 1.1651 1.5975 1.6347 1.7469 1.7985 1.8568 1.8698 2.0370 2.0971 2.1144 2.1254 2.2722 2.3264 2.4524 2.4636 2.4981 2.5037 2.6380 2.6566 2.7597 2.7657 3.0987 3.0999 3.2448 3.3168 3.4043 3.4414 3.7440 3.7571 3.7941 3.7971 3.8176 3.8616 4.1245 4.1533 4.1716 4.1721 4.4898 4.5012 4.5370 4.5579 4.6222 4.6228 4.9134 4.9284 4.9463 4.9511 4.9518 4.9857 5.1065 5.1100 5.2210 5.2222 5.2730 5.2818 5.5268 5.5334 5.5501 5.5518 5.6332 5.6350 5.7767 5.7819 5.7824 5.7936 6.0027 6.0105 6.0442 6.0523 9.8262 9.8264 9.9464 9.9777 10.0045 10.0261 10.3037 10.3056 10.3604 10.4162 10.6673 10.7109 11.1950 11.2544 11.5438 11.6149 11.6838 11.7792 11.9221 11.9455 12.2399 12.2474 12.4597 12.5354 12.5821 12.5892 12.7865 12.8467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1944 ( 10207 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7409 -30.7408 -30.7404 -30.7403 -28.4088 -28.4084 -28.4081 -28.4077 -28.2138 -28.2138 -28.2133 -28.2133 -12.4213 -12.4210 -12.3057 -12.3055 -10.9004 -10.8923 -10.8613 -10.8553 -10.8099 -10.7972 -10.5338 -10.5335 -10.4001 -10.3923 -10.1782 -10.1711 -10.0839 -10.0468 -9.9201 -9.8633 -9.8468 -9.8373 -9.7936 -9.7552 -3.2794 -3.2758 -3.1760 -3.1732 -0.4199 -0.4162 -0.3389 -0.2000 -0.1958 -0.0922 -0.0730 0.0548 0.0589 0.1746 0.3248 0.3706 0.3926 0.4200 0.4873 0.5649 0.6615 0.6899 0.7268 0.7971 0.8900 0.9702 1.0100 1.0628 1.5901 1.6838 1.8046 1.8369 1.8753 1.9278 2.0163 2.0286 2.0709 2.1345 2.2407 2.2607 2.4007 2.4216 2.5436 2.5441 2.5733 2.5815 2.7906 2.8125 3.1591 3.1954 3.3691 3.4077 3.5592 3.5766 3.6528 3.6617 3.7119 3.7122 3.7582 3.7676 4.1422 4.1674 4.3097 4.3165 4.4343 4.4410 4.5042 4.5253 4.5627 4.5713 4.8142 4.8175 4.9123 4.9243 5.0369 5.0534 5.0959 5.1178 5.1744 5.1769 5.3012 5.3016 5.4953 5.4969 5.5410 5.5427 5.6326 5.6337 5.7926 5.7934 5.8478 5.8483 5.9783 5.9863 6.1566 6.1574 9.7416 9.7659 9.9155 9.9358 9.9789 9.9873 10.3040 10.3208 10.3640 10.3967 10.7026 10.7291 11.1466 11.1831 11.5204 11.6102 11.7541 11.7858 12.0298 12.0913 12.2628 12.2722 12.4943 12.5336 12.6301 12.6388 12.8256 12.8558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 10228 PWs) bands (ev): -54.7321 -54.7321 -54.7321 -54.7321 -30.7408 -30.7407 -30.7406 -30.7405 -28.4088 -28.4087 -28.4080 -28.4079 -28.2140 -28.2139 -28.2133 -28.2133 -12.3274 -12.3234 -12.2714 -12.2681 -10.9570 -10.9549 -10.9520 -10.9457 -10.7740 -10.7688 -10.6666 -10.6443 -10.3258 -10.3146 -10.2150 -10.2111 -10.0333 -10.0009 -9.9622 -9.9174 -9.8412 -9.8296 -9.7965 -9.7746 -3.1394 -3.1370 -3.1245 -3.1205 -0.3876 -0.3779 -0.2888 -0.2722 -0.2329 -0.0971 -0.0684 -0.0191 0.0791 0.1431 0.2432 0.2818 0.3529 0.3878 0.4752 0.5238 0.5933 0.6598 0.7488 0.7624 0.9234 0.9873 1.1094 1.1179 1.5725 1.6098 1.7247 1.7584 1.9645 1.9956 2.0299 2.0600 2.2499 2.2707 2.3959 2.4169 2.5421 2.5626 2.6152 2.6447 2.7666 2.7927 2.8052 2.8133 2.9635 2.9772 3.0540 3.0894 3.5112 3.5604 3.6337 3.6717 3.6851 3.7423 3.8447 3.8493 4.0260 4.0605 4.1200 4.1561 4.3839 4.3901 4.5638 4.5741 4.6888 4.7030 4.7871 4.8010 4.8767 4.8867 5.0439 5.0536 5.1319 5.1386 5.2069 5.2217 5.3301 5.3431 5.5069 5.5158 5.5669 5.5811 5.5916 5.5993 5.6525 5.6651 5.8249 5.8294 5.9806 5.9890 6.0724 6.0777 9.5874 9.6096 9.6637 9.6820 10.1298 10.1334 10.2577 10.2593 10.4907 10.5281 10.6772 10.7415 11.2596 11.3400 11.5170 11.6115 11.7165 11.8447 11.9585 12.0345 12.3164 12.3970 12.4336 12.4550 12.5702 12.5943 12.6873 12.7334 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1944 ( 10196 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7408 -30.7407 -30.7406 -30.7405 -28.4087 -28.4086 -28.4080 -28.4078 -28.2139 -28.2139 -28.2133 -28.2133 -12.3243 -12.3203 -12.2738 -12.2703 -10.9602 -10.9571 -10.9523 -10.9460 -10.7747 -10.7694 -10.6665 -10.6441 -10.3258 -10.3146 -10.2172 -10.2102 -10.0306 -9.9985 -9.9608 -9.9152 -9.8412 -9.8296 -9.7966 -9.7754 -3.1532 -3.1513 -3.1103 -3.1075 -0.3867 -0.3783 -0.2875 -0.2748 -0.2348 -0.0973 -0.0692 -0.0155 0.0751 0.1461 0.2355 0.2854 0.3561 0.3948 0.4865 0.5205 0.5860 0.6576 0.7526 0.7794 0.9206 0.9644 1.0508 1.0663 1.5685 1.6047 1.7049 1.7080 1.9429 1.9977 2.0608 2.1321 2.3538 2.3712 2.4426 2.4510 2.5317 2.5904 2.6684 2.6792 2.7176 2.7435 2.8055 2.8359 2.9296 2.9571 3.1365 3.1700 3.4848 3.5082 3.5362 3.5510 3.7197 3.7411 3.8020 3.8234 3.9972 4.0275 4.1247 4.1679 4.4028 4.4134 4.5732 4.5863 4.6856 4.6960 4.8115 4.8155 4.9052 4.9218 5.0157 5.0274 5.1120 5.1192 5.1709 5.1831 5.2538 5.2655 5.4333 5.4402 5.5509 5.5620 5.6144 5.6201 5.7243 5.7399 5.8190 5.8261 6.0509 6.0596 6.1417 6.1522 9.5435 9.5710 9.6198 9.6446 10.0933 10.1021 10.2495 10.2590 10.5191 10.5570 10.7314 10.7920 11.1819 11.2573 11.3830 11.4952 11.8587 11.9436 12.0869 12.1345 12.3867 12.4325 12.4633 12.4775 12.5929 12.6162 12.6746 12.7438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 10196 PWs) bands (ev): -54.7320 -54.7320 -54.7320 -54.7320 -30.7407 -30.7407 -30.7407 -30.7406 -28.4086 -28.4085 -28.4082 -28.4081 -28.2139 -28.2138 -28.2135 -28.2135 -12.2778 -12.2751 -12.2550 -12.2509 -10.9231 -10.9174 -10.8988 -10.8980 -10.7553 -10.7374 -10.5583 -10.5560 -10.5200 -10.5192 -10.3623 -10.3554 -9.9840 -9.9736 -9.9436 -9.9195 -9.8559 -9.8546 -9.8210 -9.8132 -3.0419 -3.0413 -3.0324 -3.0303 -0.4283 -0.4169 -0.3860 -0.3788 -0.1117 -0.0430 -0.0336 0.0291 0.0905 0.1474 0.1887 0.2364 0.3169 0.4029 0.4569 0.4603 0.6380 0.6893 0.7776 0.7972 0.8593 0.9202 0.9368 0.9511 1.7801 1.7823 1.8909 1.9089 1.9289 1.9500 2.0214 2.0513 2.2410 2.2530 2.3355 2.3486 2.3904 2.3947 2.6098 2.6237 2.7804 2.7930 2.8734 2.8826 3.0730 3.1222 3.2509 3.2657 3.4597 3.4768 3.6046 3.6452 3.7258 3.7446 3.8444 3.8523 3.9837 3.9998 4.2035 4.2310 4.4842 4.4950 4.6728 4.6753 4.6929 4.6963 4.7459 4.7515 4.8337 4.8362 4.8425 4.8544 5.1235 5.1296 5.1395 5.1490 5.2105 5.2191 5.2829 5.2983 5.6130 5.6261 5.6320 5.6392 5.7526 5.7530 5.8174 5.8260 6.0099 6.0279 6.0865 6.0877 9.7234 9.8497 9.9486 10.0176 10.0557 10.0956 10.2580 10.2619 10.3571 10.3760 10.3958 10.4019 11.2422 11.2448 11.4163 11.4721 11.6816 11.7281 11.7994 11.8947 12.5867 12.6002 12.6618 12.6662 12.7401 12.7765 12.8721 12.9315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1944 ( 10218 PWs) bands (ev): -54.7321 -54.7321 -54.7321 -54.7321 -30.7408 -30.7407 -30.7407 -30.7406 -28.4086 -28.4085 -28.4082 -28.4081 -28.2139 -28.2139 -28.2135 -28.2135 -12.2764 -12.2739 -12.2558 -12.2515 -10.9237 -10.9178 -10.8984 -10.8976 -10.7567 -10.7396 -10.5586 -10.5567 -10.5209 -10.5191 -10.3630 -10.3577 -9.9824 -9.9720 -9.9419 -9.9181 -9.8553 -9.8539 -9.8204 -9.8133 -3.0466 -3.0456 -3.0275 -3.0259 -0.4284 -0.4147 -0.3862 -0.3794 -0.1075 -0.0433 -0.0290 0.0342 0.0905 0.1502 0.1880 0.2420 0.3249 0.4098 0.4676 0.4682 0.6318 0.7019 0.7874 0.8015 0.8525 0.9040 0.9190 0.9350 1.5725 1.5798 1.7169 1.7367 2.0040 2.0252 2.1549 2.1611 2.2880 2.2962 2.4067 2.4218 2.5129 2.5208 2.6522 2.6557 2.7911 2.8032 2.8510 2.8599 3.0470 3.0727 3.2489 3.2522 3.5621 3.5662 3.6294 3.6770 3.7052 3.7259 3.8928 3.9256 3.9601 3.9927 4.1943 4.2246 4.4728 4.4827 4.6007 4.6013 4.6282 4.6346 4.7111 4.7149 4.7450 4.7498 4.9065 4.9127 5.0203 5.0323 5.0611 5.0616 5.2365 5.2473 5.3157 5.3188 5.5814 5.5992 5.6592 5.6714 5.7610 5.7616 5.8202 5.8313 6.0998 6.1016 6.1392 6.1495 9.6694 9.7875 9.9015 9.9617 10.0054 10.0407 10.2916 10.3026 10.3561 10.3716 10.4280 10.4337 11.2449 11.2495 11.4630 11.5006 11.7904 11.8238 11.9373 11.9973 12.5570 12.5610 12.6770 12.6860 12.7163 12.7380 12.8575 12.8783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0000 ( 10228 PWs) bands (ev): -54.7321 -54.7321 -54.7321 -54.7321 -30.7408 -30.7407 -30.7406 -30.7405 -28.4088 -28.4087 -28.4080 -28.4079 -28.2140 -28.2139 -28.2133 -28.2133 -12.3274 -12.3234 -12.2714 -12.2681 -10.9570 -10.9549 -10.9520 -10.9457 -10.7740 -10.7688 -10.6666 -10.6443 -10.3258 -10.3146 -10.2150 -10.2111 -10.0333 -10.0009 -9.9622 -9.9174 -9.8412 -9.8296 -9.7965 -9.7746 -3.1394 -3.1370 -3.1245 -3.1205 -0.3876 -0.3779 -0.2889 -0.2722 -0.2329 -0.0971 -0.0684 -0.0191 0.0791 0.1432 0.2432 0.2818 0.3528 0.3878 0.4754 0.5237 0.5932 0.6599 0.7487 0.7624 0.9235 0.9874 1.1094 1.1179 1.5725 1.6098 1.7248 1.7584 1.9645 1.9956 2.0299 2.0600 2.2499 2.2707 2.3959 2.4169 2.5421 2.5626 2.6152 2.6447 2.7666 2.7927 2.8052 2.8133 2.9635 2.9772 3.0540 3.0894 3.5112 3.5604 3.6337 3.6717 3.6851 3.7423 3.8447 3.8493 4.0260 4.0605 4.1200 4.1561 4.3839 4.3901 4.5638 4.5741 4.6888 4.7030 4.7871 4.8010 4.8767 4.8867 5.0439 5.0536 5.1319 5.1386 5.2069 5.2217 5.3301 5.3431 5.5069 5.5158 5.5669 5.5811 5.5916 5.5993 5.6525 5.6651 5.8249 5.8294 5.9806 5.9890 6.0724 6.0777 9.5874 9.6096 9.6637 9.6820 10.1298 10.1334 10.2577 10.2593 10.4907 10.5281 10.6772 10.7415 11.2596 11.3400 11.5170 11.6115 11.7165 11.8447 11.9585 12.0345 12.3164 12.3970 12.4336 12.4550 12.5702 12.5943 12.6874 12.7334 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.1944 ( 10196 PWs) bands (ev): -54.7321 -54.7321 -54.7320 -54.7320 -30.7408 -30.7407 -30.7406 -30.7405 -28.4087 -28.4086 -28.4080 -28.4078 -28.2139 -28.2139 -28.2133 -28.2133 -12.3243 -12.3203 -12.2738 -12.2703 -10.9602 -10.9571 -10.9523 -10.9460 -10.7747 -10.7694 -10.6665 -10.6441 -10.3258 -10.3146 -10.2172 -10.2102 -10.0306 -9.9985 -9.9608 -9.9152 -9.8412 -9.8296 -9.7966 -9.7754 -3.1532 -3.1513 -3.1103 -3.1075 -0.3868 -0.3783 -0.2875 -0.2748 -0.2348 -0.0973 -0.0692 -0.0155 0.0751 0.1461 0.2355 0.2854 0.3561 0.3948 0.4866 0.5204 0.5859 0.6576 0.7526 0.7795 0.9207 0.9645 1.0508 1.0663 1.5685 1.6047 1.7049 1.7080 1.9429 1.9977 2.0608 2.1321 2.3538 2.3712 2.4426 2.4510 2.5317 2.5904 2.6684 2.6792 2.7176 2.7435 2.8055 2.8359 2.9296 2.9571 3.1365 3.1700 3.4848 3.5082 3.5362 3.5510 3.7197 3.7411 3.8020 3.8234 3.9972 4.0275 4.1247 4.1679 4.4028 4.4134 4.5732 4.5863 4.6856 4.6960 4.8115 4.8155 4.9052 4.9218 5.0157 5.0274 5.1120 5.1192 5.1709 5.1831 5.2538 5.2655 5.4333 5.4402 5.5509 5.5620 5.6144 5.6201 5.7243 5.7399 5.8190 5.8261 6.0509 6.0596 6.1417 6.1522 9.5435 9.5710 9.6198 9.6446 10.0933 10.1021 10.2495 10.2590 10.5191 10.5570 10.7314 10.7920 11.1819 11.2573 11.3830 11.4952 11.8587 11.9436 12.0869 12.1345 12.3867 12.4325 12.4633 12.4775 12.5929 12.6162 12.6746 12.7438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7263 ev ! total energy = -926.06227879 Ry Harris-Foulkes estimate = -926.06227880 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.45837538 Ry hartree contribution = 270.52069796 Ry xc contribution = -207.39905549 Ry ewald contribution = -610.72554588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CdTeMoO6.save init_run : 10.29s CPU 6.10s WALL ( 1 calls) electrons : 388.73s CPU 273.08s WALL ( 1 calls) Called by init_run: wfcinit : 7.63s CPU 4.30s WALL ( 1 calls) potinit : 0.32s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 302.02s CPU 225.94s WALL ( 17 calls) sum_band : 70.13s CPU 37.34s WALL ( 17 calls) v_of_rho : 0.88s CPU 0.46s WALL ( 18 calls) v_h : 0.06s CPU 0.03s WALL ( 18 calls) v_xc : 0.82s CPU 0.43s WALL ( 18 calls) newd : 14.77s CPU 8.82s WALL ( 18 calls) mix_rho : 0.93s CPU 0.50s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.28s WALL ( 490 calls) cegterg : 295.08s CPU 222.15s WALL ( 238 calls) Called by sum_band: sum_band:bec : 7.24s CPU 3.66s WALL ( 238 calls) addusdens : 9.10s CPU 5.63s WALL ( 17 calls) Called by *egterg: h_psi : 192.41s CPU 128.36s WALL ( 1058 calls) s_psi : 15.06s CPU 11.07s WALL ( 1058 calls) g_psi : 0.19s CPU 0.13s WALL ( 806 calls) cdiaghg : 65.78s CPU 62.54s WALL ( 1044 calls) cegterg:over : 9.45s CPU 9.38s WALL ( 806 calls) cegterg:upda : 7.54s CPU 6.22s WALL ( 806 calls) cegterg:last : 2.24s CPU 2.22s WALL ( 243 calls) cdiaghg:chol : 2.94s CPU 2.85s WALL ( 1044 calls) cdiaghg:inve : 2.18s CPU 2.18s WALL ( 1044 calls) cdiaghg:para : 4.95s CPU 4.87s WALL ( 2088 calls) Called by h_psi: h_psi:vloc : 162.44s CPU 106.99s WALL ( 1058 calls) h_psi:vnl : 29.66s CPU 21.18s WALL ( 1058 calls) add_vuspsi : 15.46s CPU 10.96s WALL ( 1058 calls) General routines calbec : 22.45s CPU 14.42s WALL ( 1296 calls) fft : 2.75s CPU 1.45s WALL ( 542 calls) ffts : 0.22s CPU 0.11s WALL ( 140 calls) fftw : 195.49s CPU 123.13s WALL ( 515928 calls) interpolate : 0.66s CPU 0.35s WALL ( 140 calls) Parallel routines fft_scatter : 132.65s CPU 88.72s WALL ( 516610 calls) PWSCF : 6m48.49s CPU 4m50.35s WALL This run was terminated on: 21:57:26 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=