Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:52 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 16 3554 3554 502 Max 62 62 17 3562 3562 510 Sum 4443 4443 1211 256187 256187 36455 bravais-lattice index = 14 lattice parameter (alat) = 14.5548 a.u. unit-cell volume = 2649.5237 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.554829 celldm(2)= 1.000000 celldm(3)= 1.281341 celldm(4)= 0.511513 celldm(5)= 0.511513 celldm(6)= 0.570556 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.570556 0.821259 0.000000 ) a(3) = ( 0.655423 0.342727 1.046325 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.694734 -0.398843 ) b(2) = ( 0.000000 1.217643 -0.398843 ) b(3) = ( 0.000000 0.000000 0.955726 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3185754), wk = 0.0416667 k( 3) = ( 0.0000000 0.3044108 -0.0997107), wk = 0.0416667 k( 4) = ( 0.0000000 0.3044108 0.2188648), wk = 0.0416667 k( 5) = ( 0.0000000 0.3044108 -0.4182861), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6088216 0.1994213), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6088216 0.5179967), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1736834 -0.0997107), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1736834 0.2188648), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1736834 -0.4182861), wk = 0.0416667 k( 11) = ( 0.2500000 0.1307274 -0.1994213), wk = 0.0416667 k( 12) = ( 0.2500000 0.1307274 0.1191541), wk = 0.0416667 k( 13) = ( 0.2500000 0.1307274 -0.5179967), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7825050 0.0997107), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7825050 0.4182861), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7825050 -0.2188648), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4780942 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4780942 0.3185754), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4780942 -0.3185754), wk = 0.0416667 k( 20) = ( -0.5000000 0.3473668 0.1994213), wk = 0.0208333 k( 21) = ( -0.5000000 0.3473668 0.5179967), wk = 0.0416667 k( 22) = ( -0.5000000 0.6517776 0.0997107), wk = 0.0416667 k( 23) = ( -0.5000000 0.6517776 0.4182861), wk = 0.0416667 k( 24) = ( -0.5000000 0.6517776 -0.2188648), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2614548 0.3988426), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2614548 0.7174181), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 256187 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 938, 96) NL pseudopotentials 3.72 Mb ( 469, 520) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3555) G-vector shells 0.03 Mb ( 3522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.50 Mb ( 938, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.52 Mb ( 520, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 79.84595, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 141.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 46.5 secs total energy = -306.86955607 Ry Harris-Foulkes estimate = -307.50540952 Ry estimated scf accuracy < 0.91507632 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 5.6 total cpu time spent up to now is 83.0 secs total energy = -307.10934884 Ry Harris-Foulkes estimate = -307.28391249 Ry estimated scf accuracy < 0.30696966 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 3.7 total cpu time spent up to now is 112.1 secs total energy = -307.18466630 Ry Harris-Foulkes estimate = -307.19655084 Ry estimated scf accuracy < 0.02409764 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 6.8 total cpu time spent up to now is 147.0 secs total energy = -307.19110433 Ry Harris-Foulkes estimate = -307.19268626 Ry estimated scf accuracy < 0.00415276 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 5.8 total cpu time spent up to now is 179.0 secs total energy = -307.19199366 Ry Harris-Foulkes estimate = -307.19216966 Ry estimated scf accuracy < 0.00039310 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 3.5 total cpu time spent up to now is 208.2 secs total energy = -307.19211336 Ry Harris-Foulkes estimate = -307.19215850 Ry estimated scf accuracy < 0.00010697 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.2 total cpu time spent up to now is 234.7 secs total energy = -307.19213964 Ry Harris-Foulkes estimate = -307.19214053 Ry estimated scf accuracy < 0.00000299 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 273.5 secs total energy = -307.19214235 Ry Harris-Foulkes estimate = -307.19214244 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 303.1 secs total energy = -307.19214252 Ry Harris-Foulkes estimate = -307.19214252 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 331.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32003 PWs) bands (ev): -15.2960 -15.2960 -15.2638 -15.2638 -15.1524 -15.1524 -15.1259 -15.1259 -9.6714 -9.6714 -8.0148 -8.0148 -7.8306 -7.8306 -7.3778 -7.3778 -7.0228 -7.0228 -7.0145 -7.0145 -4.1697 -4.1697 -4.1223 -4.1223 -4.0229 -4.0229 -3.8748 -3.8748 -2.9414 -2.9414 -2.9110 -2.9110 -2.7774 -2.7774 -2.6249 -2.6249 -2.6057 -2.6057 -2.5526 -2.5526 -2.4567 -2.4567 -2.4130 -2.4130 -1.9968 -1.9968 -1.5797 -1.5797 0.0410 0.0410 0.3208 0.3208 0.6248 0.6248 1.2614 1.2614 1.5012 1.5012 2.1771 2.1771 2.5695 2.5695 2.8798 2.8798 3.0523 3.0523 3.2337 3.2337 3.4117 3.4117 3.4790 3.4790 3.5925 3.5925 3.6703 3.6703 3.8109 3.8109 4.0332 4.0332 7.3066 7.3066 7.4738 7.4738 7.8911 7.8911 8.5263 8.5263 8.5729 8.5729 8.8232 8.8232 8.8256 8.8256 8.9530 8.9530 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 0.0000 0.0000 0.0000 0.0000 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 0.3186 ( 32025 PWs) bands (ev): -15.2903 -15.2903 -15.2686 -15.2686 -15.1540 -15.1540 -15.1253 -15.1253 -9.6807 -9.6807 -8.0121 -8.0121 -7.8310 -7.8310 -7.3657 -7.3657 -7.0275 -7.0275 -6.9836 -6.9836 -4.1835 -4.1835 -4.1582 -4.1582 -3.9869 -3.9869 -3.9123 -3.9123 -3.0000 -3.0000 -2.8944 -2.8944 -2.7527 -2.7527 -2.6689 -2.6689 -2.6361 -2.6361 -2.6056 -2.6056 -2.4750 -2.4750 -2.4107 -2.4107 -1.9401 -1.9401 -1.4229 -1.4229 0.0179 0.0179 0.3654 0.3654 0.6615 0.6615 1.3908 1.3908 1.4170 1.4170 2.1272 2.1272 2.5816 2.5816 2.7964 2.7964 2.9868 2.9868 3.1488 3.1488 3.2211 3.2211 3.5867 3.5867 3.6577 3.6577 3.7371 3.7371 3.8659 3.8659 3.9638 3.9638 7.3890 7.3890 7.9585 7.9585 8.0204 8.0204 8.4542 8.4542 8.6088 8.6088 8.8213 8.8213 8.8302 8.8302 9.0110 9.0110 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 0.0000 0.0000 0.0000 0.0000 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 0.3044-0.0997 ( 31998 PWs) bands (ev): -15.2888 -15.2888 -15.2663 -15.2663 -15.1532 -15.1532 -15.1284 -15.1284 -9.6709 -9.6709 -8.0215 -8.0215 -7.8698 -7.8698 -7.3753 -7.3753 -7.0466 -7.0466 -7.0195 -7.0195 -4.1346 -4.1346 -4.0804 -4.0804 -4.0027 -4.0027 -3.8925 -3.8925 -2.9078 -2.9078 -2.7931 -2.7931 -2.7107 -2.7107 -2.6357 -2.6357 -2.5845 -2.5845 -2.5255 -2.5255 -2.4627 -2.4627 -2.4065 -2.4065 -2.1025 -2.1025 -1.4115 -1.4115 -0.0183 -0.0183 0.3050 0.3050 0.6303 0.6303 1.3442 1.3442 1.4464 1.4464 1.9137 1.9137 2.4275 2.4275 2.8550 2.8550 2.9879 2.9879 3.0693 3.0693 3.3077 3.3077 3.3744 3.3744 3.4138 3.4138 3.6812 3.6812 3.8335 3.8335 3.9154 3.9154 7.3658 7.3658 7.8141 7.8141 7.8906 7.8906 8.4783 8.4783 8.6568 8.6568 8.7492 8.7492 9.1586 9.1586 9.2354 9.2356 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 0.0000 0.0000 0.0000 0.0000 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 0.3044 0.2189 ( 32043 PWs) bands (ev): -15.2866 -15.2866 -15.2680 -15.2680 -15.1540 -15.1540 -15.1281 -15.1281 -9.6726 -9.6726 -8.0387 -8.0387 -7.8681 -7.8681 -7.3622 -7.3622 -7.0305 -7.0305 -7.0096 -7.0096 -4.1438 -4.1438 -4.1159 -4.1159 -3.9844 -3.9844 -3.9064 -3.9064 -2.9503 -2.9503 -2.8372 -2.8372 -2.7180 -2.7180 -2.6547 -2.6547 -2.5806 -2.5806 -2.5311 -2.5311 -2.4687 -2.4687 -2.4129 -2.4129 -1.9642 -1.9642 -1.3885 -1.3885 -0.0303 -0.0303 0.3813 0.3813 0.6064 0.6064 1.3693 1.3693 1.4890 1.4890 1.9063 1.9063 2.4434 2.4434 2.7662 2.7662 2.9243 2.9243 3.0152 3.0152 3.2846 3.2846 3.3640 3.3640 3.4288 3.4288 3.7091 3.7091 3.8290 3.8290 3.9111 3.9111 7.3650 7.3650 7.9084 7.9084 8.0485 8.0485 8.5035 8.5035 8.8414 8.8415 8.9309 8.9309 9.0673 9.0673 9.1423 9.1423 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 0.0000 0.0000 0.0000 0.0000 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 0.3044-0.4183 ( 32011 PWs) bands (ev): -15.2835 -15.2835 -15.2704 -15.2704 -15.1552 -15.1552 -15.1275 -15.1275 -9.6784 -9.6784 -8.0237 -8.0237 -7.8683 -7.8683 -7.3654 -7.3654 -7.0425 -7.0425 -6.9968 -6.9968 -4.1551 -4.1551 -4.1090 -4.1090 -3.9751 -3.9751 -3.9168 -3.9168 -2.9451 -2.9451 -2.7932 -2.7932 -2.7504 -2.7504 -2.6908 -2.6908 -2.6007 -2.6007 -2.5485 -2.5485 -2.4635 -2.4635 -2.3980 -2.3980 -1.9933 -1.9933 -1.3042 -1.3042 -0.0423 -0.0423 0.3685 0.3685 0.6457 0.6457 1.3592 1.3592 1.4744 1.4744 1.8832 1.8832 2.4413 2.4413 2.7486 2.7486 2.8409 2.8409 3.1241 3.1241 3.1716 3.1716 3.3661 3.3661 3.5076 3.5076 3.7383 3.7383 3.8226 3.8226 3.9333 3.9333 7.4105 7.4105 8.0071 8.0071 8.1943 8.1943 8.3804 8.3804 8.6555 8.6555 8.8330 8.8330 9.0548 9.0548 9.1626 9.1626 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6088 0.1994 ( 32036 PWs) bands (ev): -15.2752 -15.2752 -15.2750 -15.2750 -15.1539 -15.1539 -15.1311 -15.1311 -9.6707 -9.6707 -8.0283 -8.0283 -7.9036 -7.9036 -7.3787 -7.3787 -7.0656 -7.0656 -7.0278 -7.0278 -4.0845 -4.0845 -4.0440 -4.0440 -3.9899 -3.9899 -3.9111 -3.9111 -2.7821 -2.7821 -2.7608 -2.7608 -2.6746 -2.6746 -2.6436 -2.6436 -2.5690 -2.5690 -2.4931 -2.4931 -2.4175 -2.4175 -2.4156 -2.4156 -2.1979 -2.1979 -1.2425 -1.2425 -0.0754 -0.0754 0.3086 0.3086 0.6309 0.6309 1.3700 1.3700 1.4303 1.4303 1.6545 1.6545 2.2708 2.2708 2.6468 2.6468 2.9262 2.9262 3.0998 3.0998 3.1131 3.1131 3.3162 3.3162 3.3187 3.3187 3.6721 3.6721 3.7458 3.7458 3.9460 3.9460 7.4257 7.4257 7.8468 7.8468 7.9028 7.9028 8.7566 8.7566 8.7704 8.7704 8.9789 8.9789 9.0976 9.0976 9.2110 9.2110 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6088 0.5180 ( 32042 PWs) bands (ev): -15.2770 -15.2770 -15.2726 -15.2726 -15.1551 -15.1551 -15.1305 -15.1305 -9.6703 -9.6703 -8.0504 -8.0504 -7.9028 -7.9028 -7.3637 -7.3637 -7.0452 -7.0452 -7.0226 -7.0226 -4.1044 -4.1044 -4.0704 -4.0704 -3.9756 -3.9756 -3.9169 -3.9169 -2.8550 -2.8550 -2.8076 -2.8076 -2.6927 -2.6927 -2.6460 -2.6460 -2.5554 -2.5554 -2.5035 -2.5035 -2.4353 -2.4353 -2.4073 -2.4073 -2.0096 -2.0096 -1.2568 -1.2568 -0.0897 -0.0897 0.3964 0.3964 0.5877 0.5877 1.3776 1.3776 1.5008 1.5008 1.6507 1.6507 2.3011 2.3011 2.6415 2.6415 2.8427 2.8427 3.0049 3.0049 3.1362 3.1362 3.2524 3.2524 3.3226 3.3226 3.6918 3.6918 3.7373 3.7373 3.9408 3.9408 7.4232 7.4232 7.8568 7.8568 8.1249 8.1249 8.5574 8.5574 8.8556 8.8556 8.9647 8.9647 9.1874 9.1875 9.4156 9.4158 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1737-0.0997 ( 31998 PWs) bands (ev): -15.2888 -15.2888 -15.2663 -15.2663 -15.1532 -15.1532 -15.1284 -15.1284 -9.6709 -9.6709 -8.0215 -8.0215 -7.8698 -7.8698 -7.3753 -7.3753 -7.0466 -7.0466 -7.0195 -7.0195 -4.1346 -4.1346 -4.0804 -4.0804 -4.0027 -4.0027 -3.8925 -3.8925 -2.9078 -2.9078 -2.7931 -2.7931 -2.7107 -2.7107 -2.6357 -2.6357 -2.5845 -2.5845 -2.5255 -2.5255 -2.4627 -2.4627 -2.4065 -2.4065 -2.1025 -2.1025 -1.4115 -1.4115 -0.0183 -0.0183 0.3050 0.3050 0.6303 0.6303 1.3442 1.3442 1.4464 1.4464 1.9137 1.9137 2.4275 2.4275 2.8550 2.8550 2.9879 2.9879 3.0693 3.0693 3.3077 3.3077 3.3744 3.3744 3.4138 3.4138 3.6812 3.6812 3.8335 3.8335 3.9154 3.9154 7.3658 7.3658 7.8141 7.8141 7.8906 7.8906 8.4783 8.4783 8.6568 8.6568 8.7492 8.7492 9.1586 9.1586 9.2357 9.2359 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1737 0.2189 ( 32043 PWs) bands (ev): -15.2866 -15.2866 -15.2680 -15.2680 -15.1540 -15.1540 -15.1281 -15.1281 -9.6726 -9.6726 -8.0387 -8.0387 -7.8681 -7.8681 -7.3622 -7.3622 -7.0305 -7.0305 -7.0096 -7.0096 -4.1438 -4.1438 -4.1159 -4.1159 -3.9844 -3.9844 -3.9064 -3.9064 -2.9503 -2.9503 -2.8372 -2.8372 -2.7180 -2.7180 -2.6547 -2.6547 -2.5806 -2.5806 -2.5311 -2.5311 -2.4687 -2.4687 -2.4129 -2.4129 -1.9642 -1.9642 -1.3885 -1.3885 -0.0303 -0.0303 0.3813 0.3813 0.6064 0.6064 1.3693 1.3693 1.4890 1.4890 1.9063 1.9063 2.4434 2.4434 2.7662 2.7662 2.9243 2.9243 3.0152 3.0152 3.2846 3.2846 3.3640 3.3640 3.4288 3.4288 3.7091 3.7091 3.8290 3.8290 3.9111 3.9111 7.3650 7.3650 7.9084 7.9084 8.0485 8.0485 8.5035 8.5035 8.8414 8.8415 8.9309 8.9309 9.0673 9.0673 9.1423 9.1423 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1737-0.4183 ( 32011 PWs) bands (ev): -15.2835 -15.2835 -15.2704 -15.2704 -15.1552 -15.1552 -15.1275 -15.1275 -9.6784 -9.6784 -8.0237 -8.0237 -7.8683 -7.8683 -7.3654 -7.3654 -7.0425 -7.0425 -6.9968 -6.9968 -4.1551 -4.1551 -4.1090 -4.1090 -3.9751 -3.9751 -3.9168 -3.9168 -2.9451 -2.9451 -2.7932 -2.7932 -2.7504 -2.7504 -2.6908 -2.6908 -2.6007 -2.6007 -2.5485 -2.5485 -2.4635 -2.4635 -2.3980 -2.3980 -1.9933 -1.9933 -1.3042 -1.3042 -0.0423 -0.0423 0.3685 0.3685 0.6457 0.6457 1.3592 1.3592 1.4744 1.4744 1.8832 1.8832 2.4413 2.4413 2.7486 2.7486 2.8409 2.8409 3.1241 3.1241 3.1716 3.1716 3.3661 3.3661 3.5076 3.5076 3.7383 3.7383 3.8226 3.8226 3.9333 3.9333 7.4105 7.4105 8.0071 8.0071 8.1943 8.1943 8.3804 8.3804 8.6555 8.6555 8.8330 8.8330 9.0548 9.0548 9.1626 9.1626 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 0.0000 0.0000 0.0000 0.0000 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 0.1307-0.1994 ( 32028 PWs) bands (ev): -15.2892 -15.2892 -15.2641 -15.2641 -15.1540 -15.1540 -15.1308 -15.1308 -9.6833 -9.6833 -8.0033 -8.0033 -7.8323 -7.8323 -7.3853 -7.3853 -7.0302 -7.0302 -6.9930 -6.9930 -4.1356 -4.1356 -4.1033 -4.1033 -4.0346 -4.0346 -3.9115 -3.9115 -2.8876 -2.8876 -2.8361 -2.8361 -2.7573 -2.7573 -2.6904 -2.6904 -2.6218 -2.6218 -2.5718 -2.5718 -2.4794 -2.4794 -2.4246 -2.4246 -2.0971 -2.0971 -1.4597 -1.4597 0.0273 0.0273 0.2522 0.2522 0.6745 0.6745 1.3560 1.3560 1.4158 1.4158 2.1597 2.1597 2.5404 2.5404 2.7611 2.7611 3.1153 3.1153 3.2346 3.2346 3.2647 3.2647 3.5492 3.5492 3.6343 3.6343 3.6830 3.6830 3.9406 3.9406 3.9558 3.9558 7.2587 7.2587 7.6916 7.6916 7.7062 7.7062 8.2795 8.2795 8.5280 8.5280 8.6090 8.6090 8.8200 8.8200 8.8822 8.8822 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 0.0000 0.0000 0.0000 0.0000 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 0.1307 0.1192 ( 31982 PWs) bands (ev): -15.2895 -15.2895 -15.2642 -15.2642 -15.1532 -15.1532 -15.1312 -15.1312 -9.6785 -9.6785 -8.0222 -8.0222 -7.8320 -7.8320 -7.3899 -7.3899 -7.0079 -7.0079 -6.9893 -6.9893 -4.1751 -4.1751 -4.0938 -4.0938 -4.0247 -4.0247 -3.9130 -3.9130 -2.9760 -2.9760 -2.8300 -2.8300 -2.7615 -2.7615 -2.7046 -2.7046 -2.5604 -2.5604 -2.5472 -2.5472 -2.4603 -2.4603 -2.4352 -2.4352 -2.0320 -2.0320 -1.5239 -1.5239 0.0391 0.0391 0.3464 0.3464 0.6468 0.6468 1.3201 1.3201 1.4993 1.4993 2.1881 2.1881 2.5357 2.5357 2.7000 2.7000 2.9974 2.9974 3.2599 3.2599 3.3266 3.3266 3.4858 3.4858 3.5995 3.5995 3.6892 3.6892 3.8992 3.8992 3.9709 3.9709 7.1894 7.1894 7.7201 7.7201 7.8575 7.8575 8.1771 8.1771 8.5071 8.5071 8.7174 8.7174 8.7486 8.7486 9.1271 9.1271 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 0.0000 0.0000 0.0000 0.0000 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 0.1307-0.5180 ( 32032 PWs) bands (ev): -15.2850 -15.2850 -15.2676 -15.2676 -15.1552 -15.1552 -15.1302 -15.1302 -9.6871 -9.6871 -8.0272 -8.0272 -7.8325 -7.8325 -7.3513 -7.3513 -7.0116 -7.0116 -6.9866 -6.9866 -4.1562 -4.1562 -4.1165 -4.1165 -4.0013 -4.0013 -3.9657 -3.9657 -2.9427 -2.9427 -2.8491 -2.8491 -2.7725 -2.7725 -2.7479 -2.7479 -2.6162 -2.6162 -2.5837 -2.5837 -2.4767 -2.4767 -2.4642 -2.4642 -1.9167 -1.9167 -1.3982 -1.3982 0.0147 0.0147 0.3399 0.3399 0.6102 0.6102 1.3628 1.3628 1.4875 1.4875 2.1368 2.1368 2.5478 2.5478 2.7065 2.7065 2.9294 2.9294 3.2342 3.2342 3.2580 3.2580 3.5701 3.5701 3.6736 3.6736 3.7211 3.7211 3.9211 3.9211 3.9489 3.9489 7.4188 7.4188 7.7584 7.7584 7.9954 7.9954 8.1825 8.1825 8.3568 8.3568 8.6405 8.6405 8.8120 8.8120 8.8796 8.8796 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7825 0.0997 ( 32015 PWs) bands (ev): -15.2807 -15.2807 -15.2676 -15.2676 -15.1543 -15.1543 -15.1339 -15.1339 -9.6816 -9.6816 -8.0294 -8.0294 -7.8694 -7.8694 -7.3612 -7.3612 -7.0388 -7.0388 -7.0123 -7.0123 -4.0947 -4.0947 -4.0606 -4.0606 -4.0153 -4.0153 -3.9467 -3.9467 -2.8232 -2.8232 -2.7757 -2.7757 -2.7135 -2.7135 -2.6864 -2.6864 -2.6175 -2.6175 -2.5740 -2.5740 -2.4678 -2.4678 -2.4198 -2.4198 -2.0556 -2.0556 -1.3512 -1.3512 -0.0247 -0.0247 0.2625 0.2625 0.5864 0.5864 1.3605 1.3605 1.4778 1.4778 1.9050 1.9050 2.3700 2.3700 2.7946 2.7946 2.9767 2.9767 3.1407 3.1407 3.2383 3.2383 3.3514 3.3514 3.4856 3.4856 3.6824 3.6824 3.8134 3.8134 3.9767 3.9767 7.3883 7.3883 7.5623 7.5623 7.7937 7.7937 8.4765 8.4765 8.6250 8.6250 8.9541 8.9542 9.0917 9.0917 9.2324 9.2324 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7825 0.4183 ( 31991 PWs) bands (ev): -15.2827 -15.2827 -15.2661 -15.2661 -15.1539 -15.1539 -15.1340 -15.1340 -9.6770 -9.6770 -8.0239 -8.0239 -7.8709 -7.8709 -7.4004 -7.4004 -7.0310 -7.0310 -6.9926 -6.9926 -4.1532 -4.1532 -4.0506 -4.0506 -3.9910 -3.9910 -3.9229 -3.9229 -2.9184 -2.9184 -2.7542 -2.7542 -2.7108 -2.7108 -2.6642 -2.6642 -2.5897 -2.5897 -2.4878 -2.4878 -2.4417 -2.4417 -2.4101 -2.4101 -2.1593 -2.1593 -1.3774 -1.3774 -0.0107 -0.0107 0.3065 0.3065 0.6752 0.6752 1.3617 1.3617 1.4500 1.4500 1.9356 1.9356 2.3547 2.3547 2.7383 2.7383 2.9525 2.9525 3.1121 3.1121 3.2363 3.2363 3.3542 3.3542 3.3992 3.3992 3.7042 3.7042 3.8143 3.8143 3.9781 3.9781 7.1694 7.1694 7.6357 7.6357 7.8654 7.8654 8.4153 8.4153 8.8135 8.8135 9.0488 9.0488 9.1061 9.1061 9.2370 9.2370 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7825-0.2189 ( 32005 PWs) bands (ev): -15.2806 -15.2806 -15.2676 -15.2676 -15.1550 -15.1550 -15.1334 -15.1334 -9.6801 -9.6801 -8.0444 -8.0444 -7.8685 -7.8685 -7.3612 -7.3612 -7.0186 -7.0186 -7.0067 -7.0067 -4.1362 -4.1362 -4.0597 -4.0597 -3.9960 -3.9960 -3.9530 -3.9530 -2.9078 -2.9078 -2.7865 -2.7865 -2.7415 -2.7415 -2.6858 -2.6858 -2.5797 -2.5797 -2.5325 -2.5325 -2.4670 -2.4670 -2.4294 -2.4294 -1.9803 -1.9803 -1.3623 -1.3623 -0.0259 -0.0259 0.3365 0.3365 0.5773 0.5773 1.4001 1.4001 1.4881 1.4881 1.9134 1.9134 2.3731 2.3731 2.7272 2.7272 2.9522 2.9522 3.0571 3.0571 3.2285 3.2285 3.3606 3.3606 3.4592 3.4592 3.7034 3.7034 3.8090 3.8090 3.9712 3.9712 7.3464 7.3464 7.6159 7.6159 7.9986 7.9986 8.4516 8.4516 8.5757 8.5757 8.7206 8.7206 9.0751 9.0751 9.1252 9.1252 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4781 0.0000 ( 32007 PWs) bands (ev): -15.2782 -15.2782 -15.2720 -15.2720 -15.1538 -15.1538 -15.1312 -15.1312 -9.6691 -9.6691 -8.0471 -8.0471 -7.9045 -7.9045 -7.3538 -7.3538 -7.0482 -7.0482 -7.0454 -7.0454 -4.0839 -4.0839 -4.0548 -4.0548 -3.9758 -3.9758 -3.9298 -3.9298 -2.8427 -2.8427 -2.7687 -2.7687 -2.6522 -2.6522 -2.6174 -2.6174 -2.5843 -2.5843 -2.5052 -2.5052 -2.4671 -2.4671 -2.4049 -2.4049 -2.0461 -2.0461 -1.2884 -1.2884 -0.0810 -0.0810 0.3320 0.3320 0.5425 0.5425 1.3710 1.3710 1.4819 1.4819 1.6495 1.6495 2.2883 2.2883 2.7315 2.7315 2.9094 2.9094 2.9859 2.9859 3.1963 3.1963 3.2784 3.2784 3.3509 3.3509 3.6603 3.6603 3.7273 3.7273 3.9365 3.9365 7.5521 7.5521 7.7021 7.7021 8.0726 8.0726 8.6422 8.6422 8.9428 8.9428 8.9970 8.9970 9.1305 9.1305 9.3058 9.3058 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4781 0.3186 ( 32001 PWs) bands (ev): -15.2764 -15.2764 -15.2733 -15.2733 -15.1550 -15.1550 -15.1306 -15.1306 -9.6712 -9.6712 -8.0408 -8.0408 -7.9027 -7.9027 -7.3769 -7.3769 -7.0530 -7.0530 -7.0126 -7.0126 -4.1382 -4.1382 -4.0568 -4.0568 -3.9611 -3.9611 -3.9049 -3.9049 -2.9213 -2.9213 -2.7602 -2.7602 -2.6775 -2.6775 -2.6226 -2.6226 -2.5420 -2.5420 -2.4843 -2.4843 -2.4541 -2.4541 -2.3934 -2.3934 -2.0763 -2.0763 -1.2386 -1.2386 -0.0879 -0.0879 0.3649 0.3649 0.6267 0.6267 1.3942 1.3942 1.4621 1.4621 1.6503 1.6503 2.2770 2.2770 2.6739 2.6739 2.8188 2.8188 3.0337 3.0337 3.1331 3.1331 3.2213 3.2213 3.3295 3.3295 3.7050 3.7050 3.7422 3.7422 3.9558 3.9558 7.3744 7.3744 7.8632 7.8632 8.1775 8.1775 8.5020 8.5020 8.8183 8.8183 9.0605 9.0605 9.2560 9.2560 9.4180 9.4185 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4781-0.3186 ( 32001 PWs) bands (ev): -15.2764 -15.2764 -15.2733 -15.2733 -15.1550 -15.1550 -15.1306 -15.1306 -9.6712 -9.6712 -8.0408 -8.0408 -7.9027 -7.9027 -7.3769 -7.3769 -7.0530 -7.0530 -7.0126 -7.0126 -4.1382 -4.1382 -4.0568 -4.0568 -3.9611 -3.9611 -3.9049 -3.9049 -2.9213 -2.9213 -2.7602 -2.7602 -2.6775 -2.6775 -2.6226 -2.6226 -2.5420 -2.5420 -2.4843 -2.4843 -2.4541 -2.4541 -2.3934 -2.3934 -2.0763 -2.0763 -1.2386 -1.2386 -0.0879 -0.0879 0.3649 0.3649 0.6267 0.6267 1.3942 1.3942 1.4621 1.4621 1.6503 1.6503 2.2770 2.2770 2.6739 2.6739 2.8188 2.8188 3.0337 3.0337 3.1331 3.1331 3.2213 3.2213 3.3295 3.3295 3.7050 3.7050 3.7422 3.7422 3.9558 3.9558 7.3744 7.3744 7.8632 7.8632 8.1775 8.1775 8.5020 8.5020 8.8183 8.8183 9.0605 9.0605 9.2560 9.2561 9.4183 9.4186 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 0.0000 0.0000 0.0000 0.0000 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 0.3474 0.1994 ( 32036 PWs) bands (ev): -15.2752 -15.2752 -15.2750 -15.2750 -15.1539 -15.1539 -15.1311 -15.1311 -9.6707 -9.6707 -8.0283 -8.0283 -7.9036 -7.9036 -7.3787 -7.3787 -7.0656 -7.0656 -7.0278 -7.0278 -4.0845 -4.0845 -4.0440 -4.0440 -3.9899 -3.9899 -3.9111 -3.9111 -2.7821 -2.7821 -2.7608 -2.7608 -2.6746 -2.6746 -2.6436 -2.6436 -2.5690 -2.5690 -2.4931 -2.4931 -2.4175 -2.4175 -2.4156 -2.4156 -2.1979 -2.1979 -1.2425 -1.2425 -0.0754 -0.0754 0.3086 0.3086 0.6309 0.6309 1.3700 1.3700 1.4303 1.4303 1.6545 1.6545 2.2708 2.2708 2.6468 2.6468 2.9262 2.9262 3.0998 3.0998 3.1131 3.1131 3.3162 3.3162 3.3187 3.3187 3.6721 3.6721 3.7458 3.7458 3.9460 3.9460 7.4257 7.4257 7.8468 7.8468 7.9028 7.9028 8.7566 8.7566 8.7704 8.7704 8.9789 8.9789 9.0976 9.0976 9.2110 9.2110 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 0.0000 0.0000 0.0000 0.0000 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 0.3474 0.5180 ( 32042 PWs) bands (ev): -15.2770 -15.2770 -15.2726 -15.2726 -15.1551 -15.1551 -15.1305 -15.1305 -9.6703 -9.6703 -8.0504 -8.0504 -7.9028 -7.9028 -7.3637 -7.3637 -7.0452 -7.0452 -7.0226 -7.0226 -4.1044 -4.1044 -4.0704 -4.0704 -3.9756 -3.9756 -3.9169 -3.9169 -2.8550 -2.8550 -2.8076 -2.8076 -2.6927 -2.6927 -2.6460 -2.6460 -2.5554 -2.5554 -2.5035 -2.5035 -2.4353 -2.4353 -2.4073 -2.4073 -2.0096 -2.0096 -1.2568 -1.2568 -0.0897 -0.0897 0.3964 0.3964 0.5877 0.5877 1.3776 1.3776 1.5008 1.5008 1.6507 1.6507 2.3011 2.3011 2.6415 2.6415 2.8427 2.8427 3.0049 3.0049 3.1362 3.1362 3.2524 3.2524 3.3226 3.3226 3.6918 3.6918 3.7373 3.7373 3.9408 3.9408 7.4232 7.4232 7.8568 7.8568 8.1249 8.1249 8.5574 8.5574 8.8556 8.8556 8.9647 8.9647 9.1874 9.1874 9.4157 9.4158 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 0.0000 0.0000 0.0000 0.0000 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 0.6518 0.0997 ( 32015 PWs) bands (ev): -15.2807 -15.2807 -15.2676 -15.2676 -15.1543 -15.1543 -15.1339 -15.1339 -9.6816 -9.6816 -8.0294 -8.0294 -7.8694 -7.8694 -7.3612 -7.3612 -7.0388 -7.0388 -7.0123 -7.0123 -4.0947 -4.0947 -4.0606 -4.0606 -4.0153 -4.0153 -3.9467 -3.9467 -2.8232 -2.8232 -2.7757 -2.7757 -2.7135 -2.7135 -2.6864 -2.6864 -2.6175 -2.6175 -2.5740 -2.5740 -2.4678 -2.4678 -2.4198 -2.4198 -2.0556 -2.0556 -1.3512 -1.3512 -0.0247 -0.0247 0.2625 0.2625 0.5864 0.5864 1.3605 1.3605 1.4778 1.4778 1.9050 1.9050 2.3700 2.3700 2.7946 2.7946 2.9767 2.9767 3.1407 3.1407 3.2383 3.2383 3.3514 3.3514 3.4856 3.4856 3.6824 3.6824 3.8134 3.8134 3.9767 3.9767 7.3883 7.3883 7.5623 7.5623 7.7937 7.7937 8.4765 8.4765 8.6250 8.6250 8.9542 8.9542 9.0917 9.0917 9.2324 9.2324 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 0.0000 0.0000 0.0000 0.0000 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 0.6518 0.4183 ( 31991 PWs) bands (ev): -15.2827 -15.2827 -15.2661 -15.2661 -15.1539 -15.1539 -15.1340 -15.1340 -9.6770 -9.6770 -8.0239 -8.0239 -7.8709 -7.8709 -7.4004 -7.4004 -7.0310 -7.0310 -6.9926 -6.9926 -4.1532 -4.1532 -4.0506 -4.0506 -3.9910 -3.9910 -3.9229 -3.9229 -2.9184 -2.9184 -2.7542 -2.7542 -2.7108 -2.7108 -2.6642 -2.6642 -2.5897 -2.5897 -2.4878 -2.4878 -2.4417 -2.4417 -2.4101 -2.4101 -2.1593 -2.1593 -1.3774 -1.3774 -0.0107 -0.0107 0.3065 0.3065 0.6752 0.6752 1.3617 1.3617 1.4500 1.4500 1.9356 1.9356 2.3547 2.3547 2.7383 2.7383 2.9525 2.9525 3.1121 3.1121 3.2363 3.2363 3.3542 3.3542 3.3992 3.3992 3.7042 3.7042 3.8143 3.8143 3.9781 3.9781 7.1694 7.1694 7.6357 7.6357 7.8654 7.8654 8.4153 8.4153 8.8135 8.8135 9.0488 9.0488 9.1061 9.1062 9.2370 9.2370 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 0.0000 0.0000 0.0000 0.0000 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 0.6518-0.2189 ( 32005 PWs) bands (ev): -15.2806 -15.2806 -15.2676 -15.2676 -15.1550 -15.1550 -15.1334 -15.1334 -9.6801 -9.6801 -8.0444 -8.0444 -7.8685 -7.8685 -7.3612 -7.3612 -7.0186 -7.0186 -7.0067 -7.0067 -4.1362 -4.1362 -4.0597 -4.0597 -3.9960 -3.9960 -3.9530 -3.9530 -2.9078 -2.9078 -2.7865 -2.7865 -2.7415 -2.7415 -2.6858 -2.6858 -2.5797 -2.5797 -2.5325 -2.5325 -2.4670 -2.4670 -2.4294 -2.4294 -1.9803 -1.9803 -1.3623 -1.3623 -0.0259 -0.0259 0.3365 0.3365 0.5773 0.5773 1.4001 1.4001 1.4881 1.4881 1.9134 1.9134 2.3731 2.3731 2.7272 2.7272 2.9522 2.9522 3.0571 3.0571 3.2285 3.2285 3.3606 3.3606 3.4592 3.4592 3.7034 3.7034 3.8090 3.8090 3.9712 3.9712 7.3464 7.3464 7.6159 7.6159 7.9986 7.9986 8.4516 8.4516 8.5757 8.5757 8.7206 8.7206 9.0751 9.0751 9.1252 9.1252 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2615 0.3988 ( 32016 PWs) bands (ev): -15.2822 -15.2822 -15.2643 -15.2643 -15.1542 -15.1542 -15.1372 -15.1372 -9.6922 -9.6922 -8.0301 -8.0301 -7.8340 -7.8340 -7.3452 -7.3452 -7.0064 -7.0064 -7.0021 -7.0021 -4.1139 -4.1139 -4.0730 -4.0730 -4.0289 -4.0289 -3.9912 -3.9912 -2.8880 -2.8880 -2.8305 -2.8305 -2.7158 -2.7158 -2.6865 -2.6865 -2.6530 -2.6530 -2.6056 -2.6056 -2.5064 -2.5064 -2.4583 -2.4583 -1.9622 -1.9622 -1.4484 -1.4484 0.0154 0.0154 0.2386 0.2386 0.5429 0.5429 1.3653 1.3653 1.4964 1.4964 2.1542 2.1542 2.5131 2.5131 2.7561 2.7561 3.0802 3.0802 3.2315 3.2315 3.2943 3.2943 3.5491 3.5491 3.6289 3.6289 3.6818 3.6818 3.9199 3.9199 3.9965 3.9965 7.4195 7.4195 7.4703 7.4703 7.5391 7.5391 8.2992 8.2992 8.5207 8.5207 8.6639 8.6639 8.9411 8.9411 8.9714 8.9715 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2615 0.7174 ( 32011 PWs) bands (ev): -15.2840 -15.2840 -15.2631 -15.2631 -15.1537 -15.1537 -15.1371 -15.1371 -9.6866 -9.6866 -8.0181 -8.0181 -7.8334 -7.8334 -7.4008 -7.4008 -7.0071 -7.0071 -6.9737 -6.9737 -4.1675 -4.1675 -4.0671 -4.0671 -3.9939 -3.9939 -3.9697 -3.9697 -2.9201 -2.9201 -2.8161 -2.8161 -2.7484 -2.7484 -2.6890 -2.6890 -2.6066 -2.6066 -2.5250 -2.5250 -2.4968 -2.4968 -2.4266 -2.4266 -2.0946 -2.0946 -1.4654 -1.4654 0.0349 0.0349 0.2617 0.2617 0.6625 0.6625 1.3775 1.3775 1.4505 1.4505 2.1929 2.1929 2.5047 2.5047 2.6001 2.6001 3.0598 3.0598 3.2391 3.2391 3.3007 3.3007 3.5097 3.5097 3.6161 3.6161 3.7143 3.7143 3.9086 3.9086 4.0104 4.0104 7.1594 7.1594 7.5110 7.5110 7.7566 7.7566 8.2598 8.2598 8.4678 8.4678 8.7140 8.7140 8.8554 8.8554 8.9258 8.9258 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 0.0000 0.0000 0.0000 0.0000 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 6.3497 ev ! total energy = -307.19214254 Ry Harris-Foulkes estimate = -307.19214254 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.42236644 Ry hartree contribution = 49.56466116 Ry xc contribution = -68.63080957 Ry ewald contribution = -248.70362769 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2SiS3.save init_run : 9.36s CPU 9.69s WALL ( 1 calls) electrons : 314.35s CPU 319.71s WALL ( 1 calls) Called by init_run: wfcinit : 8.06s CPU 8.28s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 272.90s CPU 276.86s WALL ( 10 calls) sum_band : 35.92s CPU 36.67s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 5.72s CPU 6.39s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.43s CPU 1.41s WALL ( 546 calls) cegterg : 248.15s CPU 251.81s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.55s WALL ( 260 calls) addusdens : 0.96s CPU 1.48s WALL ( 10 calls) Called by *egterg: h_psi : 185.89s CPU 187.44s WALL ( 1393 calls) s_psi : 12.98s CPU 13.07s WALL ( 1393 calls) g_psi : 0.28s CPU 0.27s WALL ( 1107 calls) cdiaghg : 31.55s CPU 31.74s WALL ( 1367 calls) cegterg:over : 9.48s CPU 9.46s WALL ( 1107 calls) cegterg:upda : 8.54s CPU 8.52s WALL ( 1107 calls) cegterg:last : 2.61s CPU 2.58s WALL ( 260 calls) cdiaghg:chol : 1.34s CPU 1.32s WALL ( 1367 calls) cdiaghg:inve : 0.90s CPU 0.93s WALL ( 1367 calls) cdiaghg:para : 1.82s CPU 2.00s WALL ( 2734 calls) Called by h_psi: h_psi:vloc : 152.51s CPU 154.00s WALL ( 1393 calls) h_psi:vnl : 33.01s CPU 33.00s WALL ( 1393 calls) add_vuspsi : 18.32s CPU 18.22s WALL ( 1393 calls) General routines calbec : 19.34s CPU 19.45s WALL ( 1653 calls) fft : 0.28s CPU 0.28s WALL ( 205 calls) fftw : 170.22s CPU 171.99s WALL ( 346544 calls) Parallel routines fft_scatter : 73.75s CPU 74.33s WALL ( 346749 calls) PWSCF : 5m38.26s CPU 5m47.26s WALL This run was terminated on: 14:16:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=