Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 5:51 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 48 40 11 2510 1876 288 Max 49 41 12 2518 1898 294 Sum 3477 2887 829 180869 136063 20933 bravais-lattice index = 14 lattice parameter (alat) = 12.3614 a.u. unit-cell volume = 1836.2214 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 12.361427 celldm(2)= 1.000000 celldm(3)= 1.152921 celldm(4)= 0.150547 celldm(5)= 0.150547 celldm(6)= -0.471536 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471536 0.881847 0.000000 ) a(3) = ( 0.173568 0.289633 1.102367 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.534715 -0.297940 ) b(2) = ( 0.000000 1.133984 -0.297940 ) b(3) = ( 0.000000 0.000000 0.907139 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 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 0.3023796), wk = 0.0416667 k( 3) = ( 0.0000000 0.2834960 -0.0744851), wk = 0.0416667 k( 4) = ( 0.0000000 0.2834960 0.2278946), wk = 0.0416667 k( 5) = ( 0.0000000 0.2834960 -0.3768647), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5669920 0.1489701), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5669920 0.4513497), wk = 0.0416667 k( 8) = ( 0.2500000 0.1336787 -0.0744851), wk = 0.0416667 k( 9) = ( 0.2500000 0.1336787 0.2278946), wk = 0.0416667 k( 10) = ( 0.2500000 0.1336787 -0.3768647), wk = 0.0416667 k( 11) = ( 0.2500000 0.4171747 -0.1489701), wk = 0.0416667 k( 12) = ( 0.2500000 0.4171747 0.1534095), wk = 0.0416667 k( 13) = ( 0.2500000 0.4171747 -0.4513497), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4333133 0.0744851), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4333133 0.3768647), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4333133 -0.2278946), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1498173 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1498173 0.3023796), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1498173 -0.3023796), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2673574 0.1489701), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2673574 0.4513497), wk = 0.0416667 k( 22) = ( -0.5000000 0.0161386 0.0744851), wk = 0.0416667 k( 23) = ( -0.5000000 0.0161386 0.3768647), wk = 0.0416667 k( 24) = ( -0.5000000 0.0161386 -0.2278946), wk = 0.0416667 k( 25) = ( -0.5000000 -0.8343494 0.2979402), wk = 0.0208333 k( 26) = ( -0.5000000 -0.8343494 0.6003199), 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: 180869 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 136063 G-vectors FFT dimensions: ( 72, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 488, 98) NL pseudopotentials 1.22 Mb ( 244, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2511) G-vector shells 0.02 Mb ( 2461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 488, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.98 Mb ( 328, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 81.97432, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 68.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 3.6 total cpu time spent up to now is 52.5 secs total energy = -543.61039183 Ry Harris-Foulkes estimate = -543.85485358 Ry estimated scf accuracy < 0.42963924 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 75.5 secs total energy = -543.66531830 Ry Harris-Foulkes estimate = -543.78896238 Ry estimated scf accuracy < 0.22009850 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.5 total cpu time spent up to now is 95.1 secs total energy = -543.71894006 Ry Harris-Foulkes estimate = -543.75028921 Ry estimated scf accuracy < 0.07408533 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 2.3 total cpu time spent up to now is 113.9 secs total energy = -543.73368335 Ry Harris-Foulkes estimate = -543.73444572 Ry estimated scf accuracy < 0.00249054 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 5.5 total cpu time spent up to now is 138.0 secs total energy = -543.73422509 Ry Harris-Foulkes estimate = -543.73446130 Ry estimated scf accuracy < 0.00050316 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 2.4 total cpu time spent up to now is 156.5 secs total energy = -543.73434271 Ry Harris-Foulkes estimate = -543.73434070 Ry estimated scf accuracy < 0.00000585 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 181.5 secs total energy = -543.73434778 Ry Harris-Foulkes estimate = -543.73434721 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-10, avg # of iterations = 2.8 total cpu time spent up to now is 201.0 secs total energy = -543.73434799 Ry Harris-Foulkes estimate = -543.73434797 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 220.7 secs total energy = -543.73434804 Ry Harris-Foulkes estimate = -543.73434804 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 2.1 total cpu time spent up to now is 239.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17021 PWs) bands (ev): -47.7482 -47.7482 -47.7473 -47.7473 -47.2207 -47.2207 -47.2198 -47.2198 -19.7979 -19.7979 -19.7907 -19.7907 -19.6268 -19.6268 -19.6178 -19.6178 -19.6103 -19.6103 -19.6057 -19.6057 -19.2750 -19.2750 -19.2682 -19.2682 -19.1006 -19.1006 -19.0927 -19.0927 -19.0924 -19.0924 -19.0874 -19.0874 -11.9958 -11.9958 -10.9508 -10.9508 -8.8225 -8.8225 -8.8103 -8.8103 -8.6083 -8.6083 -8.6025 -8.6025 -5.8105 -5.8105 -4.0548 -4.0548 -2.1662 -2.1662 -1.6171 -1.6171 -1.4566 -1.4566 -1.1268 -1.1268 -0.9559 -0.9559 1.3747 1.3747 1.4456 1.4456 1.4755 1.4755 1.5434 1.5434 1.6282 1.6282 1.7898 1.7898 1.8797 1.8797 2.1997 2.1997 2.2697 2.2697 2.3629 2.3629 2.5110 2.5110 2.7449 2.7449 6.4636 6.4636 6.6356 6.6356 6.8997 6.8997 7.3363 7.3363 7.7159 7.7159 7.9866 7.9866 8.2633 8.2633 8.5038 8.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3024 ( 17006 PWs) bands (ev): -47.7482 -47.7482 -47.7473 -47.7473 -47.2206 -47.2206 -47.2198 -47.2198 -19.7979 -19.7979 -19.7907 -19.7907 -19.6268 -19.6268 -19.6178 -19.6178 -19.6102 -19.6102 -19.6056 -19.6056 -19.2749 -19.2749 -19.2682 -19.2682 -19.1006 -19.1006 -19.0927 -19.0927 -19.0924 -19.0924 -19.0874 -19.0874 -11.9723 -11.9723 -10.9924 -10.9924 -8.8223 -8.8223 -8.8166 -8.8166 -8.6043 -8.6043 -8.5983 -8.5983 -5.7061 -5.7061 -4.1348 -4.1348 -2.1517 -2.1517 -1.6020 -1.6020 -1.4620 -1.4620 -1.1725 -1.1725 -0.9262 -0.9262 0.7333 0.7333 1.3769 1.3769 1.5789 1.5789 1.6163 1.6163 1.7828 1.7828 1.8543 1.8543 2.1976 2.1976 2.2223 2.2223 2.2529 2.2529 2.3462 2.3462 2.6217 2.6217 2.7313 2.7313 6.0497 6.0497 6.7179 6.7179 7.0557 7.0557 7.1716 7.1716 7.7526 7.7526 8.0095 8.0095 8.5852 8.5852 8.7799 8.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2835-0.0745 ( 17008 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6064 -19.6064 -19.2743 -19.2743 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9744 -11.9744 -10.9363 -10.9363 -8.8945 -8.8945 -8.8308 -8.8308 -8.6471 -8.6471 -8.6198 -8.6198 -5.6880 -5.6880 -3.9826 -3.9826 -2.0695 -2.0695 -1.5674 -1.5674 -1.4601 -1.4601 -1.1278 -1.1278 -0.8526 -0.8526 1.1298 1.1298 1.3096 1.3096 1.3582 1.3582 1.4601 1.4601 1.6329 1.6329 1.7536 1.7536 2.0461 2.0461 2.1031 2.1031 2.1647 2.1647 2.3957 2.3957 2.5235 2.5235 2.7457 2.7457 6.4815 6.4815 6.8903 6.8903 7.0901 7.0901 7.2119 7.2119 7.4222 7.4222 7.9266 7.9266 8.4211 8.4211 8.5470 8.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2835 0.2279 ( 16990 PWs) bands (ev): -47.7480 -47.7480 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6064 -19.6064 -19.2742 -19.2742 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9565 -11.9565 -10.9679 -10.9679 -8.8912 -8.8912 -8.8351 -8.8351 -8.6497 -8.6497 -8.6139 -8.6139 -5.6314 -5.6314 -3.9966 -3.9966 -2.0572 -2.0572 -1.6297 -1.6297 -1.4203 -1.4203 -1.0907 -1.0907 -0.8786 -0.8786 0.7559 0.7559 1.0843 1.0843 1.3427 1.3427 1.5755 1.5755 1.6425 1.6425 1.8993 1.8993 2.0050 2.0050 2.2114 2.2114 2.3010 2.3010 2.5116 2.5116 2.6113 2.6113 2.7678 2.7678 6.4540 6.4540 6.8080 6.8080 6.9219 6.9219 7.4027 7.4027 7.4688 7.4688 7.9183 7.9183 8.4880 8.4880 8.7087 8.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2835-0.3769 ( 16983 PWs) bands (ev): -47.7480 -47.7480 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6063 -19.6063 -19.2742 -19.2742 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9521 -11.9521 -10.9758 -10.9758 -8.8959 -8.8959 -8.8338 -8.8338 -8.6441 -8.6441 -8.6157 -8.6157 -5.5920 -5.5920 -4.0495 -4.0495 -2.0621 -2.0621 -1.5775 -1.5775 -1.4444 -1.4444 -1.1433 -1.1433 -0.8511 -0.8511 0.7618 0.7618 1.2118 1.2118 1.3738 1.3738 1.4703 1.4703 1.6128 1.6128 1.8014 1.8014 2.0157 2.0157 2.1989 2.1989 2.4362 2.4362 2.5129 2.5129 2.6138 2.6138 2.7229 2.7229 6.1627 6.1627 6.8985 6.8985 7.1217 7.1217 7.3117 7.3117 7.4750 7.4750 7.7916 7.7916 8.6276 8.6276 8.8351 8.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5670 0.1490 ( 17028 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7948 -19.7948 -19.7938 -19.7938 -19.6227 -19.6227 -19.6217 -19.6217 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0993 -19.0993 -19.0945 -19.0945 -19.0904 -19.0904 -19.0891 -19.0891 -11.9525 -11.9525 -10.9215 -10.9215 -8.9694 -8.9694 -8.8444 -8.8444 -8.6889 -8.6889 -8.6351 -8.6351 -5.5662 -5.5662 -3.9093 -3.9093 -1.9613 -1.9613 -1.5146 -1.5146 -1.4735 -1.4735 -1.1000 -1.1000 -0.7408 -0.7408 1.0549 1.0549 1.0691 1.0691 1.2444 1.2444 1.2978 1.2978 1.3544 1.3544 1.6957 1.6957 1.9604 1.9604 2.0054 2.0054 2.2941 2.2941 2.5891 2.5891 2.6958 2.6958 2.9300 2.9300 6.4089 6.4089 6.7969 6.7969 7.0633 7.0633 7.1036 7.1036 7.3576 7.3576 7.4197 7.4197 8.9531 8.9531 8.9714 8.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5670 0.4513 ( 16976 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7947 -19.7947 -19.7938 -19.7938 -19.6227 -19.6227 -19.6217 -19.6217 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0993 -19.0993 -19.0944 -19.0944 -19.0904 -19.0904 -19.0890 -19.0890 -11.9359 -11.9359 -10.9506 -10.9506 -8.9647 -8.9647 -8.8491 -8.8491 -8.6928 -8.6928 -8.6285 -8.6285 -5.5206 -5.5206 -3.9044 -3.9044 -1.9578 -1.9578 -1.5933 -1.5933 -1.4076 -1.4076 -1.0497 -1.0497 -0.7940 -0.7940 0.7698 0.7698 0.9693 0.9693 1.0485 1.0485 1.2535 1.2535 1.5117 1.5117 1.7780 1.7780 1.8693 1.8693 2.2766 2.2766 2.4780 2.4780 2.6786 2.6786 2.6996 2.6996 2.9554 2.9554 6.4138 6.4138 6.7510 6.7510 6.8525 6.8525 7.2702 7.2702 7.3921 7.3921 7.6355 7.6355 8.7205 8.7205 8.9382 8.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337-0.0745 ( 17008 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6064 -19.6064 -19.2743 -19.2743 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9744 -11.9744 -10.9363 -10.9363 -8.8945 -8.8945 -8.8308 -8.8308 -8.6471 -8.6471 -8.6198 -8.6198 -5.6880 -5.6880 -3.9826 -3.9826 -2.0695 -2.0695 -1.5674 -1.5674 -1.4601 -1.4601 -1.1278 -1.1278 -0.8526 -0.8526 1.1298 1.1298 1.3096 1.3096 1.3582 1.3582 1.4601 1.4601 1.6329 1.6329 1.7536 1.7536 2.0461 2.0461 2.1031 2.1031 2.1647 2.1647 2.3957 2.3957 2.5235 2.5235 2.7457 2.7457 6.4815 6.4815 6.8903 6.8903 7.0901 7.0901 7.2119 7.2119 7.4222 7.4222 7.9266 7.9266 8.4211 8.4211 8.5470 8.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337 0.2279 ( 16990 PWs) bands (ev): -47.7480 -47.7480 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6064 -19.6064 -19.2742 -19.2742 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9565 -11.9565 -10.9679 -10.9679 -8.8912 -8.8912 -8.8351 -8.8351 -8.6497 -8.6497 -8.6139 -8.6139 -5.6314 -5.6314 -3.9966 -3.9966 -2.0572 -2.0572 -1.6297 -1.6297 -1.4203 -1.4203 -1.0907 -1.0907 -0.8786 -0.8786 0.7559 0.7559 1.0843 1.0843 1.3427 1.3427 1.5755 1.5755 1.6425 1.6425 1.8993 1.8993 2.0050 2.0050 2.2114 2.2114 2.3010 2.3010 2.5116 2.5116 2.6113 2.6113 2.7678 2.7678 6.4540 6.4540 6.8080 6.8080 6.9219 6.9219 7.4027 7.4027 7.4688 7.4688 7.9183 7.9183 8.4880 8.4880 8.7087 8.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337-0.3769 ( 16983 PWs) bands (ev): -47.7480 -47.7480 -47.7474 -47.7474 -47.2206 -47.2206 -47.2199 -47.2199 -19.7969 -19.7969 -19.7917 -19.7917 -19.6255 -19.6255 -19.6190 -19.6190 -19.6097 -19.6097 -19.6063 -19.6063 -19.2742 -19.2742 -19.2690 -19.2690 -19.1000 -19.1000 -19.0936 -19.0936 -19.0915 -19.0915 -19.0880 -19.0880 -11.9521 -11.9521 -10.9758 -10.9758 -8.8959 -8.8959 -8.8338 -8.8338 -8.6441 -8.6441 -8.6157 -8.6157 -5.5920 -5.5920 -4.0495 -4.0495 -2.0621 -2.0621 -1.5775 -1.5775 -1.4444 -1.4444 -1.1433 -1.1433 -0.8511 -0.8511 0.7618 0.7618 1.2118 1.2118 1.3738 1.3738 1.4703 1.4703 1.6128 1.6128 1.8014 1.8014 2.0157 2.0157 2.1989 2.1989 2.4362 2.4362 2.5129 2.5129 2.6138 2.6138 2.7229 2.7229 6.1627 6.1627 6.8985 6.8985 7.1217 7.1217 7.3117 7.3117 7.4750 7.4750 7.7916 7.7916 8.6276 8.6276 8.8351 8.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4172-0.1490 ( 16998 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7947 -19.7947 -19.7938 -19.7938 -19.6227 -19.6227 -19.6216 -19.6216 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0995 -19.0995 -19.0932 -19.0932 -19.0921 -19.0921 -19.0884 -19.0884 -11.9526 -11.9526 -10.9215 -10.9215 -8.9202 -8.9202 -8.9001 -8.9001 -8.6670 -8.6670 -8.6524 -8.6524 -5.5634 -5.5634 -3.9005 -3.9005 -1.9356 -1.9356 -1.5390 -1.5390 -1.4710 -1.4710 -1.1197 -1.1197 -0.7920 -0.7920 0.9196 0.9196 1.1377 1.1377 1.2811 1.2811 1.3674 1.3674 1.4603 1.4603 1.6973 1.6973 1.8377 1.8377 2.1849 2.1849 2.3652 2.3652 2.3862 2.3862 2.7275 2.7275 2.9370 2.9370 6.1599 6.1599 6.7000 6.7000 7.0046 7.0046 7.2407 7.2407 7.3451 7.3451 7.8466 7.8466 8.2762 8.2762 9.1333 9.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4172 0.1534 ( 17005 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7948 -19.7948 -19.7938 -19.7938 -19.6228 -19.6228 -19.6216 -19.6216 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0995 -19.0995 -19.0932 -19.0932 -19.0921 -19.0921 -19.0884 -19.0884 -11.9383 -11.9383 -10.9467 -10.9467 -8.9190 -8.9190 -8.8888 -8.8888 -8.6679 -8.6679 -8.6634 -8.6634 -5.5351 -5.5351 -3.8726 -3.8726 -1.9202 -1.9202 -1.5951 -1.5951 -1.4054 -1.4054 -1.0787 -1.0787 -0.8534 -0.8534 0.8109 0.8109 0.8423 0.8423 1.0829 1.0829 1.4081 1.4081 1.6402 1.6402 1.7509 1.7509 1.7693 1.7693 2.2269 2.2269 2.4988 2.4988 2.5885 2.5885 2.6911 2.6911 2.9700 2.9700 6.5417 6.5417 6.6599 6.6599 6.8236 6.8236 7.1830 7.1830 7.4966 7.4966 7.9710 7.9710 8.1441 8.1441 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4172-0.4513 ( 16970 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2204 -47.2204 -47.2200 -47.2200 -19.7947 -19.7947 -19.7938 -19.7938 -19.6227 -19.6227 -19.6216 -19.6216 -19.6087 -19.6087 -19.6075 -19.6075 -19.2733 -19.2733 -19.2700 -19.2700 -19.0995 -19.0995 -19.0931 -19.0931 -19.0920 -19.0920 -19.0884 -19.0884 -11.9337 -11.9337 -10.9547 -10.9547 -8.9186 -8.9186 -8.9077 -8.9077 -8.6670 -8.6670 -8.6425 -8.6425 -5.4974 -5.4974 -3.9198 -3.9198 -1.9425 -1.9425 -1.6466 -1.6466 -1.4217 -1.4217 -1.0536 -1.0536 -0.8274 -0.8274 0.7263 0.7263 1.0589 1.0589 1.1852 1.1852 1.3386 1.3386 1.4051 1.4051 1.7113 1.7113 1.8081 1.8081 2.3860 2.3860 2.5848 2.5848 2.6123 2.6123 2.7344 2.7344 2.9571 2.9571 6.3251 6.3251 6.6424 6.6424 6.7277 6.7277 6.9675 6.9675 7.3509 7.3509 7.8685 7.8685 8.4303 8.4303 9.1045 9.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4333 0.0745 ( 17014 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6198 -19.6198 -19.6092 -19.6092 -19.6068 -19.6068 -19.2728 -19.2728 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9481 -11.9481 -10.9165 -10.9165 -8.9668 -8.9668 -8.8813 -8.8813 -8.6757 -8.6757 -8.6481 -8.6481 -5.5398 -5.5398 -3.8739 -3.8739 -1.9292 -1.9292 -1.5511 -1.5511 -1.5072 -1.5072 -1.0072 -1.0072 -0.8245 -0.8245 0.9598 0.9598 1.0852 1.0852 1.1981 1.1981 1.2748 1.2748 1.4941 1.4941 1.6707 1.6707 1.7583 1.7583 2.0838 2.0838 2.4233 2.4233 2.5682 2.5682 2.7643 2.7643 3.0469 3.0469 6.3169 6.3169 6.6513 6.6513 6.8855 6.8855 6.9448 6.9448 7.2812 7.2812 7.8675 7.8675 8.2781 8.2781 8.8091 8.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4333 0.3769 ( 17032 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6198 -19.6198 -19.6092 -19.6092 -19.6068 -19.6068 -19.2729 -19.2729 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9318 -11.9318 -10.9454 -10.9454 -8.9459 -8.9459 -8.8806 -8.8806 -8.6965 -8.6965 -8.6505 -8.6505 -5.4897 -5.4897 -3.8792 -3.8792 -1.9168 -1.9168 -1.4957 -1.4957 -1.4312 -1.4312 -1.0497 -1.0497 -0.8782 -0.8782 0.7491 0.7491 0.8574 0.8574 1.1158 1.1158 1.2862 1.2862 1.5920 1.5920 1.6435 1.6435 1.7649 1.7649 2.3233 2.3233 2.3992 2.3992 2.5939 2.5939 2.7981 2.7981 2.9969 2.9969 6.4036 6.4036 6.6606 6.6606 7.1329 7.1329 7.1546 7.1546 7.4193 7.4193 7.9088 7.9088 8.3625 8.3625 8.9510 8.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4333-0.2279 ( 17012 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6197 -19.6197 -19.6092 -19.6092 -19.6068 -19.6068 -19.2728 -19.2728 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9316 -11.9316 -10.9454 -10.9454 -8.9579 -8.9579 -8.8828 -8.8828 -8.6833 -8.6833 -8.6468 -8.6468 -5.4927 -5.4927 -3.8700 -3.8700 -1.9285 -1.9285 -1.5811 -1.5811 -1.4525 -1.4525 -1.0061 -1.0061 -0.8415 -0.8415 0.7518 0.7518 0.8997 0.8997 1.1216 1.1216 1.2505 1.2505 1.4683 1.4683 1.6669 1.6669 1.8184 1.8184 2.3997 2.3997 2.5183 2.5183 2.6290 2.6290 2.7566 2.7566 3.0512 3.0512 6.4235 6.4235 6.5601 6.5601 6.7634 6.7634 7.1917 7.1917 7.3128 7.3128 7.8838 7.8838 8.3205 8.3205 8.9164 8.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1498 0.0000 ( 17022 PWs) bands (ev): -47.7482 -47.7482 -47.7473 -47.7473 -47.2205 -47.2205 -47.2200 -47.2200 -19.7975 -19.7975 -19.7912 -19.7912 -19.6264 -19.6264 -19.6184 -19.6184 -19.6098 -19.6098 -19.6060 -19.6060 -19.2740 -19.2740 -19.2693 -19.2693 -19.0996 -19.0996 -19.0939 -19.0939 -19.0918 -19.0918 -19.0878 -19.0878 -11.9701 -11.9701 -10.9314 -10.9314 -8.9174 -8.9174 -8.8393 -8.8393 -8.6367 -8.6367 -8.6323 -8.6323 -5.6637 -5.6637 -3.9555 -3.9555 -2.0599 -2.0599 -1.5575 -1.5575 -1.5142 -1.5142 -0.9965 -0.9965 -0.9270 -0.9270 1.1309 1.1309 1.1679 1.1679 1.2836 1.2836 1.4891 1.4891 1.6794 1.6794 1.8019 1.8019 1.9352 1.9352 1.9834 1.9834 2.3352 2.3352 2.4719 2.4719 2.5356 2.5356 2.8323 2.8323 6.5919 6.5919 6.6741 6.6741 7.0682 7.0682 7.1773 7.1773 7.3905 7.3905 7.8352 7.8352 8.2132 8.2132 8.6501 8.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1498 0.3024 ( 17024 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2205 -47.2205 -47.2200 -47.2200 -19.7976 -19.7976 -19.7912 -19.7912 -19.6264 -19.6264 -19.6184 -19.6184 -19.6098 -19.6098 -19.6060 -19.6060 -19.2740 -19.2740 -19.2693 -19.2693 -19.0997 -19.0997 -19.0940 -19.0940 -19.0918 -19.0918 -19.0878 -19.0878 -11.9502 -11.9502 -10.9668 -10.9668 -8.9003 -8.9003 -8.8459 -8.8459 -8.6553 -8.6553 -8.6241 -8.6241 -5.5851 -5.5851 -4.0014 -4.0014 -2.0489 -2.0489 -1.5139 -1.5139 -1.4769 -1.4769 -1.0076 -1.0076 -0.9743 -0.9743 0.7795 0.7795 1.0264 1.0264 1.3186 1.3186 1.6024 1.6024 1.6434 1.6434 1.7037 1.7037 1.8986 1.8986 2.2312 2.2312 2.4576 2.4576 2.5728 2.5728 2.5940 2.5940 2.7262 2.7262 6.3927 6.3927 6.8621 6.8621 7.0329 7.0329 7.3193 7.3193 7.5006 7.5006 8.1833 8.1833 8.3242 8.3242 8.5935 8.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1498-0.3024 ( 17024 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2205 -47.2205 -47.2200 -47.2200 -19.7976 -19.7976 -19.7912 -19.7912 -19.6264 -19.6264 -19.6184 -19.6184 -19.6098 -19.6098 -19.6060 -19.6060 -19.2740 -19.2740 -19.2693 -19.2693 -19.0997 -19.0997 -19.0940 -19.0940 -19.0918 -19.0918 -19.0878 -19.0878 -11.9502 -11.9502 -10.9668 -10.9668 -8.9003 -8.9003 -8.8459 -8.8459 -8.6553 -8.6553 -8.6241 -8.6241 -5.5851 -5.5851 -4.0014 -4.0014 -2.0489 -2.0489 -1.5139 -1.5139 -1.4769 -1.4769 -1.0076 -1.0076 -0.9743 -0.9743 0.7795 0.7795 1.0264 1.0264 1.3186 1.3186 1.6024 1.6024 1.6434 1.6434 1.7037 1.7037 1.8986 1.8986 2.2312 2.2312 2.4576 2.4576 2.5728 2.5728 2.5940 2.5940 2.7262 2.7262 6.3927 6.3927 6.8621 6.8621 7.0329 7.0329 7.3193 7.3193 7.5006 7.5006 8.1833 8.1833 8.3242 8.3242 8.5935 8.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2674 0.1490 ( 17028 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7948 -19.7948 -19.7938 -19.7938 -19.6227 -19.6227 -19.6217 -19.6217 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0993 -19.0993 -19.0945 -19.0945 -19.0904 -19.0904 -19.0891 -19.0891 -11.9525 -11.9525 -10.9215 -10.9215 -8.9694 -8.9694 -8.8444 -8.8444 -8.6889 -8.6889 -8.6351 -8.6351 -5.5662 -5.5662 -3.9093 -3.9093 -1.9613 -1.9613 -1.5146 -1.5146 -1.4735 -1.4735 -1.1000 -1.1000 -0.7408 -0.7408 1.0549 1.0549 1.0691 1.0691 1.2444 1.2444 1.2978 1.2978 1.3544 1.3544 1.6957 1.6957 1.9604 1.9604 2.0054 2.0054 2.2941 2.2941 2.5891 2.5891 2.6958 2.6958 2.9300 2.9300 6.4089 6.4089 6.7969 6.7969 7.0633 7.0633 7.1036 7.1036 7.3576 7.3576 7.4197 7.4197 8.9531 8.9531 8.9714 8.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2674 0.4513 ( 16976 PWs) bands (ev): -47.7478 -47.7478 -47.7477 -47.7477 -47.2205 -47.2205 -47.2200 -47.2200 -19.7947 -19.7947 -19.7938 -19.7938 -19.6227 -19.6227 -19.6217 -19.6217 -19.6087 -19.6087 -19.6076 -19.6076 -19.2733 -19.2733 -19.2700 -19.2700 -19.0993 -19.0993 -19.0944 -19.0944 -19.0904 -19.0904 -19.0890 -19.0890 -11.9359 -11.9359 -10.9506 -10.9506 -8.9647 -8.9647 -8.8491 -8.8491 -8.6928 -8.6928 -8.6285 -8.6285 -5.5206 -5.5206 -3.9044 -3.9044 -1.9578 -1.9578 -1.5933 -1.5933 -1.4076 -1.4076 -1.0497 -1.0497 -0.7940 -0.7940 0.7698 0.7698 0.9693 0.9693 1.0485 1.0485 1.2535 1.2535 1.5117 1.5117 1.7780 1.7780 1.8693 1.8693 2.2766 2.2766 2.4780 2.4780 2.6786 2.6786 2.6996 2.6996 2.9554 2.9554 6.4138 6.4138 6.7510 6.7510 6.8525 6.8525 7.2702 7.2702 7.3921 7.3921 7.6355 7.6355 8.7205 8.7205 8.9382 8.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0161 0.0745 ( 17014 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6198 -19.6198 -19.6092 -19.6092 -19.6068 -19.6068 -19.2728 -19.2728 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9481 -11.9481 -10.9165 -10.9165 -8.9668 -8.9668 -8.8813 -8.8813 -8.6757 -8.6757 -8.6481 -8.6481 -5.5398 -5.5398 -3.8739 -3.8739 -1.9292 -1.9292 -1.5511 -1.5511 -1.5072 -1.5072 -1.0072 -1.0072 -0.8245 -0.8245 0.9598 0.9598 1.0852 1.0852 1.1981 1.1981 1.2748 1.2748 1.4941 1.4941 1.6707 1.6707 1.7583 1.7583 2.0838 2.0838 2.4233 2.4233 2.5682 2.5682 2.7643 2.7643 3.0469 3.0469 6.3169 6.3169 6.6513 6.6513 6.8855 6.8855 6.9448 6.9448 7.2812 7.2812 7.8675 7.8675 8.2781 8.2781 8.8091 8.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0161 0.3769 ( 17032 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6198 -19.6198 -19.6092 -19.6092 -19.6068 -19.6068 -19.2729 -19.2729 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9318 -11.9318 -10.9454 -10.9454 -8.9459 -8.9459 -8.8806 -8.8806 -8.6965 -8.6965 -8.6505 -8.6505 -5.4897 -5.4897 -3.8792 -3.8792 -1.9168 -1.9168 -1.4957 -1.4957 -1.4312 -1.4312 -1.0497 -1.0497 -0.8782 -0.8782 0.7491 0.7491 0.8574 0.8574 1.1158 1.1158 1.2862 1.2862 1.5920 1.5920 1.6435 1.6435 1.7649 1.7649 2.3233 2.3233 2.3992 2.3992 2.5939 2.5939 2.7981 2.7981 2.9969 2.9969 6.4036 6.4036 6.6606 6.6606 7.1329 7.1329 7.1546 7.1546 7.4193 7.4193 7.9088 7.9088 8.3625 8.3625 8.9510 8.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0161-0.2279 ( 17012 PWs) bands (ev): -47.7480 -47.7480 -47.7475 -47.7475 -47.2204 -47.2204 -47.2201 -47.2201 -19.7963 -19.7963 -19.7924 -19.7924 -19.6249 -19.6249 -19.6197 -19.6197 -19.6092 -19.6092 -19.6068 -19.6068 -19.2728 -19.2728 -19.2705 -19.2705 -19.0990 -19.0990 -19.0943 -19.0943 -19.0917 -19.0917 -19.0883 -19.0883 -11.9316 -11.9316 -10.9454 -10.9454 -8.9579 -8.9579 -8.8828 -8.8828 -8.6833 -8.6833 -8.6468 -8.6468 -5.4927 -5.4927 -3.8700 -3.8700 -1.9285 -1.9285 -1.5811 -1.5811 -1.4525 -1.4525 -1.0061 -1.0061 -0.8415 -0.8415 0.7518 0.7518 0.8997 0.8997 1.1216 1.1216 1.2505 1.2505 1.4683 1.4683 1.6669 1.6669 1.8184 1.8184 2.3997 2.3997 2.5183 2.5183 2.6290 2.6290 2.7566 2.7566 3.0512 3.0512 6.4235 6.4235 6.5601 6.5601 6.7634 6.7634 7.1917 7.1917 7.3128 7.3128 7.8838 7.8838 8.3205 8.3205 8.9164 8.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8343 0.2979 ( 16986 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2203 -47.2203 -47.2202 -47.2202 -19.7970 -19.7970 -19.7917 -19.7917 -19.6259 -19.6259 -19.6190 -19.6190 -19.6092 -19.6092 -19.6064 -19.6064 -19.2717 -19.2717 -19.2716 -19.2716 -19.0980 -19.0980 -19.0957 -19.0957 -19.0913 -19.0913 -19.0882 -19.0882 -11.9435 -11.9435 -10.9114 -10.9114 -9.0083 -9.0083 -8.8651 -8.8651 -8.6718 -8.6718 -8.6584 -8.6584 -5.5182 -5.5182 -3.8458 -3.8458 -1.9303 -1.9303 -1.5496 -1.5496 -1.5454 -1.5454 -0.9740 -0.9740 -0.7477 -0.7477 1.0595 1.0595 1.0930 1.0930 1.1142 1.1142 1.1232 1.1232 1.2674 1.2674 1.7353 1.7353 1.8355 1.8355 1.9758 1.9758 2.5016 2.5016 2.6093 2.6093 2.8203 2.8203 3.1655 3.1655 6.5565 6.5565 6.5956 6.5956 6.6653 6.6653 7.0787 7.0787 7.0914 7.0914 7.5247 7.5247 8.2813 8.2813 8.9525 8.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8343 0.6003 ( 17032 PWs) bands (ev): -47.7481 -47.7481 -47.7474 -47.7474 -47.2203 -47.2203 -47.2202 -47.2202 -19.7971 -19.7971 -19.7917 -19.7917 -19.6259 -19.6259 -19.6190 -19.6190 -19.6092 -19.6092 -19.6064 -19.6064 -19.2717 -19.2717 -19.2717 -19.2717 -19.0980 -19.0980 -19.0958 -19.0958 -19.0913 -19.0913 -19.0882 -19.0882 -11.9274 -11.9274 -10.9400 -10.9400 -8.9769 -8.9769 -8.8727 -8.8727 -8.7075 -8.7075 -8.6496 -8.6496 -5.4658 -5.4658 -3.8532 -3.8532 -1.9241 -1.9241 -1.4900 -1.4900 -1.4404 -1.4404 -0.9876 -0.9876 -0.8451 -0.8451 0.7597 0.7597 0.8130 0.8130 1.0429 1.0429 1.2480 1.2480 1.5491 1.5491 1.5918 1.5918 1.6743 1.6743 2.3545 2.3545 2.4498 2.4498 2.5779 2.5779 2.8586 2.8586 3.0865 3.0865 6.4968 6.4968 6.7405 6.7405 6.9759 6.9759 7.1950 7.1950 7.5129 7.5129 7.5923 7.5923 8.6438 8.6439 8.8281 8.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6020 ev ! total energy = -543.73434804 Ry Harris-Foulkes estimate = -543.73434804 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -363.06606605 Ry hartree contribution = 207.74143397 Ry xc contribution = -99.03895976 Ry ewald contribution = -289.37075619 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na2PS3.save init_run : 7.54s CPU 7.72s WALL ( 1 calls) electrons : 227.34s CPU 229.01s WALL ( 1 calls) Called by init_run: wfcinit : 6.99s CPU 7.06s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 194.88s CPU 196.25s WALL ( 11 calls) sum_band : 30.69s CPU 30.96s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 1.60s CPU 1.63s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.42s WALL ( 598 calls) cegterg : 188.79s CPU 190.04s WALL ( 286 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.80s WALL ( 286 calls) addusdens : 1.02s CPU 1.04s WALL ( 11 calls) Called by *egterg: h_psi : 137.86s CPU 139.04s WALL ( 1250 calls) s_psi : 7.22s CPU 7.17s WALL ( 1250 calls) g_psi : 0.13s CPU 0.14s WALL ( 938 calls) cdiaghg : 33.32s CPU 33.33s WALL ( 1198 calls) cegterg:over : 6.47s CPU 6.43s WALL ( 938 calls) cegterg:upda : 3.96s CPU 3.97s WALL ( 938 calls) cegterg:last : 1.60s CPU 1.61s WALL ( 286 calls) cdiaghg:chol : 1.28s CPU 1.29s WALL ( 1198 calls) cdiaghg:inve : 0.92s CPU 0.95s WALL ( 1198 calls) cdiaghg:para : 2.16s CPU 2.22s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 123.62s CPU 124.80s WALL ( 1250 calls) h_psi:vnl : 14.03s CPU 14.02s WALL ( 1250 calls) add_vuspsi : 6.98s CPU 6.99s WALL ( 1250 calls) General routines calbec : 9.61s CPU 9.63s WALL ( 1536 calls) fft : 0.37s CPU 0.35s WALL ( 335 calls) ffts : 0.06s CPU 0.07s WALL ( 88 calls) fftw : 141.76s CPU 143.32s WALL ( 354484 calls) interpolate : 0.18s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 87.29s CPU 88.01s WALL ( 354907 calls) PWSCF : 4m 7.25s CPU 4m12.32s WALL This run was terminated on: 7:10: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=