Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:42 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 28 24 6 1673 1368 196 Max 29 25 7 1679 1391 208 Sum 2031 1775 497 120537 99309 14643 bravais-lattice index = 14 lattice parameter (alat) = 11.3988 a.u. unit-cell volume = 2906.7589 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.398827 celldm(2)= 1.079576 celldm(3)= 1.839357 celldm(4)= 0.128449 celldm(5)= 0.013962 celldm(6)= 0.082286 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.088834 1.075914 0.000000 ) a(3) = ( 0.025681 0.234948 1.824109 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.082566 -0.003444 ) b(2) = ( 0.000000 0.929442 -0.119713 ) b(3) = ( 0.000000 0.000000 0.548213 ) 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 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) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1827376), wk = 0.0555556 k( 3) = ( 0.0000000 0.3098140 -0.0399045), wk = 0.0555556 k( 4) = ( 0.0000000 0.3098140 0.1428331), wk = 0.0555556 k( 5) = ( 0.0000000 0.3098140 -0.2226421), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0206416 -0.0008611), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0206416 0.1818766), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0206416 -0.1835987), wk = 0.0555556 k( 9) = ( 0.2500000 0.2891724 -0.0407655), wk = 0.0555556 k( 10) = ( 0.2500000 0.2891724 0.1419721), wk = 0.0555556 k( 11) = ( 0.2500000 0.2891724 -0.2235032), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3304556 0.0390434), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3304556 0.2217811), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3304556 -0.1436942), wk = 0.0555556 k( 15) = ( -0.5000000 0.0412832 0.0017221), wk = 0.0277778 k( 16) = ( -0.5000000 0.0412832 0.1844597), wk = 0.0555556 k( 17) = ( -0.5000000 0.3510972 -0.0381824), wk = 0.0555556 k( 18) = ( -0.5000000 0.3510972 0.1445552), wk = 0.0555556 k( 19) = ( -0.5000000 0.3510972 -0.2209200), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 120537 G-vectors FFT dimensions: ( 50, 54, 96) Smooth grid: 99309 G-vectors FFT dimensions: ( 45, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 348, 124) NL pseudopotentials 1.62 Mb ( 174, 612) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1675) G-vector shells 0.01 Mb ( 1631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 348, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.32 Mb ( 612, 2, 124) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 103.99891, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 1.1 total cpu time spent up to now is 37.2 secs total energy = -349.19406583 Ry Harris-Foulkes estimate = -349.54234874 Ry estimated scf accuracy < 0.62629332 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.3 total cpu time spent up to now is 55.5 secs total energy = -349.16222997 Ry Harris-Foulkes estimate = -349.53853011 Ry estimated scf accuracy < 0.76458012 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 72.0 secs total energy = -349.35952130 Ry Harris-Foulkes estimate = -349.40500104 Ry estimated scf accuracy < 0.11539917 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.4 secs total energy = -349.37812117 Ry Harris-Foulkes estimate = -349.38174741 Ry estimated scf accuracy < 0.00721313 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 5.9 total cpu time spent up to now is 108.4 secs total energy = -349.38012562 Ry Harris-Foulkes estimate = -349.38177341 Ry estimated scf accuracy < 0.00373497 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 5.3 total cpu time spent up to now is 128.3 secs total energy = -349.38091514 Ry Harris-Foulkes estimate = -349.38108624 Ry estimated scf accuracy < 0.00043115 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.7 secs total energy = -349.38099161 Ry Harris-Foulkes estimate = -349.38100183 Ry estimated scf accuracy < 0.00002536 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 158.6 secs total energy = -349.38099783 Ry Harris-Foulkes estimate = -349.38099905 Ry estimated scf accuracy < 0.00000249 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 175.7 secs total energy = -349.38099865 Ry Harris-Foulkes estimate = -349.38099887 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 190.6 secs total energy = -349.38099876 Ry Harris-Foulkes estimate = -349.38099879 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 3.0 total cpu time spent up to now is 206.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12431 PWs) bands (ev): -13.1716 -13.1716 -12.7874 -12.7874 -12.4749 -12.4749 -11.6272 -11.6272 -11.1088 -11.1088 -10.2121 -10.2121 -9.8397 -9.8397 -9.5002 -9.5002 -9.3812 -9.3812 -9.1802 -9.1802 -9.1333 -9.1333 -8.9653 -8.9653 -7.3353 -7.3353 -7.1150 -7.1150 -5.6876 -5.6876 -5.0522 -5.0522 -4.2329 -4.2329 -4.1076 -4.1076 -2.8261 -2.8261 -2.6403 -2.6403 -2.5716 -2.5716 -2.5703 -2.5703 -1.8145 -1.8145 -1.8085 -1.8085 -1.5484 -1.5484 -1.1477 -1.1477 -1.1378 -1.1378 -0.8273 -0.8273 -0.7260 -0.7260 -0.4956 -0.4956 -0.0627 -0.0627 0.1150 0.1150 0.2140 0.2140 0.4307 0.4307 1.1818 1.1818 1.3855 1.3855 1.4939 1.4939 1.6296 1.6296 1.6544 1.6544 1.8705 1.8705 2.0013 2.0013 2.3189 2.3189 2.3218 2.3218 2.3785 2.3785 2.5062 2.5062 2.7207 2.7207 2.8423 2.8423 2.9338 2.9338 2.9369 2.9369 3.0024 3.0024 3.1341 3.1341 3.3498 3.3498 5.4602 5.4602 5.7408 5.7408 6.2204 6.2204 6.2694 6.2694 6.4626 6.4626 6.6529 6.6529 6.7350 6.7350 6.8850 6.8850 7.0187 7.0187 7.2476 7.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1827 ( 12438 PWs) bands (ev): -13.1141 -13.1141 -12.9473 -12.9473 -12.2409 -12.2409 -11.8725 -11.8725 -10.8594 -10.8594 -10.4722 -10.4722 -9.6425 -9.6425 -9.5099 -9.5099 -9.3845 -9.3845 -9.2873 -9.2873 -9.0593 -9.0593 -8.9890 -8.9890 -7.3070 -7.3070 -7.1724 -7.1724 -5.5332 -5.5332 -5.2232 -5.2232 -4.1802 -4.1802 -4.1099 -4.1099 -2.8063 -2.8063 -2.6427 -2.6427 -2.6016 -2.6016 -2.5622 -2.5622 -1.8907 -1.8907 -1.6963 -1.6963 -1.5617 -1.5617 -1.2914 -1.2914 -1.0437 -1.0437 -0.8541 -0.8541 -0.7211 -0.7211 -0.5325 -0.5325 0.0085 0.0085 0.1304 0.1304 0.2666 0.2666 0.3794 0.3794 1.2591 1.2591 1.4877 1.4877 1.5223 1.5223 1.6134 1.6134 1.7342 1.7342 1.8306 1.8306 1.8864 1.8864 2.1575 2.1575 2.2061 2.2061 2.4188 2.4188 2.5492 2.5492 2.6871 2.6871 2.8299 2.8299 2.9106 2.9106 2.9446 2.9446 3.0215 3.0215 3.1934 3.1934 3.3875 3.3875 5.5064 5.5064 5.7035 5.7035 6.1649 6.1649 6.3459 6.3459 6.4711 6.4711 6.6034 6.6034 6.6547 6.6547 6.8800 6.8800 7.0590 7.0590 7.2404 7.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098-0.0399 ( 12426 PWs) bands (ev): -13.1294 -13.1294 -12.7387 -12.7387 -12.4780 -12.4780 -11.6110 -11.6110 -11.2310 -11.2310 -10.3460 -10.3460 -9.8724 -9.8724 -9.4778 -9.4778 -9.3895 -9.3895 -9.2205 -9.2205 -9.1273 -9.1273 -8.9433 -8.9433 -7.2375 -7.2375 -7.1244 -7.1244 -5.6669 -5.6669 -5.0070 -5.0070 -4.0504 -4.0504 -3.7426 -3.7426 -2.7475 -2.7475 -2.5835 -2.5835 -2.4194 -2.4194 -2.3600 -2.3600 -2.0272 -2.0272 -1.9071 -1.9071 -1.4915 -1.4915 -1.2406 -1.2406 -1.1312 -1.1312 -0.9837 -0.9837 -0.7272 -0.7272 -0.3156 -0.3156 -0.2774 -0.2774 -0.1943 -0.1943 0.1598 0.1598 0.3573 0.3573 1.1674 1.1674 1.2193 1.2193 1.3023 1.3023 1.5954 1.5954 1.7564 1.7564 1.8923 1.8923 2.0070 2.0070 2.1202 2.1202 2.2490 2.2490 2.3189 2.3189 2.4454 2.4454 2.4631 2.4631 2.6280 2.6280 2.7455 2.7455 2.9028 2.9028 2.9834 2.9834 3.0413 3.0413 3.1696 3.1696 5.7624 5.7624 6.0851 6.0851 6.2794 6.2794 6.5510 6.5510 6.7266 6.7266 6.8244 6.8244 7.0644 7.0644 7.1133 7.1133 7.2616 7.2616 7.3050 7.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098 0.1428 ( 12416 PWs) bands (ev): -13.0771 -13.0771 -12.8986 -12.8986 -12.2515 -12.2515 -11.8573 -11.8573 -10.9749 -10.9749 -10.5932 -10.5932 -9.6379 -9.6379 -9.4780 -9.4780 -9.3961 -9.3961 -9.3807 -9.3807 -9.0487 -9.0487 -8.9672 -8.9672 -7.2535 -7.2535 -7.1344 -7.1344 -5.5260 -5.5260 -5.1719 -5.1719 -3.9296 -3.9296 -3.8080 -3.8080 -2.7559 -2.7559 -2.6075 -2.6075 -2.4197 -2.4197 -2.3500 -2.3500 -2.0523 -2.0523 -1.7984 -1.7984 -1.5650 -1.5650 -1.3806 -1.3806 -1.0205 -1.0205 -0.9528 -0.9528 -0.7504 -0.7504 -0.3885 -0.3885 -0.2084 -0.2084 -0.1285 -0.1285 0.2022 0.2022 0.2861 0.2861 1.1819 1.1819 1.3468 1.3468 1.4639 1.4639 1.5518 1.5518 1.7416 1.7416 1.7602 1.7602 1.9544 1.9544 2.0373 2.0373 2.1566 2.1566 2.2332 2.2332 2.3111 2.3111 2.5445 2.5445 2.6708 2.6708 2.8231 2.8231 2.9238 2.9238 2.9997 2.9997 3.0999 3.0999 3.1964 3.1964 5.7687 5.7687 6.0676 6.0676 6.2962 6.2962 6.4548 6.4548 6.7100 6.7100 6.7897 6.7897 7.0683 7.0683 7.1036 7.1036 7.2122 7.2122 7.3420 7.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098-0.2226 ( 12433 PWs) bands (ev): -13.0684 -13.0684 -12.9142 -12.9142 -12.2242 -12.2242 -11.8866 -11.8866 -10.9619 -10.9619 -10.5874 -10.5874 -9.6790 -9.6790 -9.4751 -9.4751 -9.4155 -9.4155 -9.3268 -9.3268 -9.0556 -9.0556 -8.9661 -8.9661 -7.2142 -7.2142 -7.1789 -7.1789 -5.4913 -5.4913 -5.2009 -5.2009 -3.9982 -3.9982 -3.7348 -3.7348 -2.7192 -2.7192 -2.6203 -2.6203 -2.4805 -2.4805 -2.3555 -2.3555 -1.9478 -1.9478 -1.7866 -1.7866 -1.6918 -1.6918 -1.3587 -1.3587 -1.0040 -1.0040 -0.9865 -0.9865 -0.5965 -0.5965 -0.4836 -0.4836 -0.2188 -0.2188 -0.1654 -0.1654 0.1766 0.1766 0.3399 0.3399 1.1662 1.1662 1.2689 1.2689 1.4471 1.4471 1.6040 1.6040 1.6632 1.6632 1.9036 1.9036 1.9593 1.9593 2.0687 2.0687 2.1902 2.1902 2.2471 2.2471 2.4098 2.4098 2.5084 2.5084 2.6359 2.6359 2.8085 2.8085 2.8458 2.8458 2.9610 2.9610 3.0601 3.0601 3.2386 3.2386 5.7932 5.7932 6.0542 6.0542 6.3789 6.3789 6.4568 6.4568 6.6335 6.6335 6.7889 6.7889 7.0273 7.0273 7.0892 7.0892 7.2828 7.2828 7.3207 7.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0206-0.0009 ( 12434 PWs) bands (ev): -13.1160 -13.1160 -12.8533 -12.8533 -12.3509 -12.3509 -11.7864 -11.7864 -10.9711 -10.9711 -10.3996 -10.3996 -9.7323 -9.7323 -9.5423 -9.5423 -9.4164 -9.4164 -9.2657 -9.2657 -9.0894 -9.0894 -8.9655 -8.9655 -7.2967 -7.2967 -7.0852 -7.0852 -5.6767 -5.6767 -5.2177 -5.2177 -4.1174 -4.1174 -4.0005 -4.0005 -2.7287 -2.7287 -2.6649 -2.6649 -2.5970 -2.5970 -2.5661 -2.5661 -1.8720 -1.8720 -1.6537 -1.6537 -1.5857 -1.5857 -1.1729 -1.1729 -1.0047 -1.0047 -0.8573 -0.8573 -0.6772 -0.6772 -0.5815 -0.5815 -0.0485 -0.0485 0.0961 0.0961 0.3082 0.3082 0.4838 0.4838 1.0525 1.0525 1.3877 1.3877 1.4849 1.4849 1.6591 1.6591 1.8093 1.8093 1.8731 1.8731 2.0051 2.0051 2.2167 2.2167 2.3150 2.3150 2.3448 2.3448 2.4322 2.4322 2.5718 2.5718 2.8799 2.8799 2.9532 2.9532 2.9902 2.9902 3.0702 3.0702 3.2224 3.2224 3.3363 3.3363 5.3739 5.3739 5.5133 5.5133 5.9980 5.9980 6.2348 6.2348 6.4324 6.4324 6.7052 6.7052 6.7687 6.7687 6.8421 6.8421 7.1331 7.1331 7.2271 7.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0206 0.1819 ( 12437 PWs) bands (ev): -13.1265 -13.1265 -12.8104 -12.8104 -12.4295 -12.4295 -11.6880 -11.6880 -11.0695 -11.0695 -10.3154 -10.3154 -9.8123 -9.8123 -9.5124 -9.5124 -9.4342 -9.4342 -9.1937 -9.1937 -9.1160 -9.1160 -8.9810 -8.9810 -7.2778 -7.2778 -7.1105 -7.1105 -5.6722 -5.6722 -5.2018 -5.2018 -4.2037 -4.2037 -3.9212 -3.9212 -2.7404 -2.7404 -2.6548 -2.6548 -2.6279 -2.6279 -2.5574 -2.5574 -1.8166 -1.8166 -1.7197 -1.7197 -1.5375 -1.5375 -1.2514 -1.2514 -0.8778 -0.8778 -0.8342 -0.8342 -0.7328 -0.7328 -0.5820 -0.5820 -0.0826 -0.0826 0.0314 0.0314 0.3396 0.3396 0.4980 0.4980 1.2096 1.2096 1.3350 1.3350 1.4925 1.4925 1.5042 1.5042 1.7517 1.7517 1.8503 1.8503 2.0790 2.0790 2.2461 2.2461 2.2650 2.2650 2.3942 2.3942 2.5221 2.5221 2.5742 2.5742 2.8305 2.8305 2.9122 2.9122 2.9627 2.9627 3.0735 3.0735 3.2391 3.2391 3.3778 3.3778 5.3711 5.3711 5.5288 5.5288 5.9373 5.9373 6.3331 6.3331 6.4617 6.4617 6.6705 6.6705 6.7514 6.7514 6.8821 6.8821 7.0821 7.0821 7.3961 7.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0206-0.1836 ( 12434 PWs) bands (ev): -13.0359 -13.0359 -12.9906 -12.9906 -12.1319 -12.1319 -12.0040 -12.0040 -10.7515 -10.7515 -10.6199 -10.6199 -9.6343 -9.6343 -9.5398 -9.5398 -9.4034 -9.4034 -9.3394 -9.3394 -9.0305 -9.0305 -9.0041 -9.0041 -7.2287 -7.2287 -7.1843 -7.1843 -5.4628 -5.4628 -5.4216 -5.4216 -4.1293 -4.1293 -3.9624 -3.9624 -2.7232 -2.7232 -2.6652 -2.6652 -2.6359 -2.6359 -2.5224 -2.5224 -1.8279 -1.8279 -1.7875 -1.7875 -1.4300 -1.4300 -1.3641 -1.3641 -0.9672 -0.9672 -0.8037 -0.8037 -0.7048 -0.7048 -0.5565 -0.5565 -0.0544 -0.0544 0.0908 0.0908 0.3942 0.3942 0.4088 0.4088 1.1560 1.1560 1.3842 1.3842 1.5885 1.5885 1.6408 1.6408 1.8149 1.8149 1.8614 1.8614 1.9986 1.9986 2.0477 2.0477 2.2456 2.2456 2.3299 2.3299 2.5208 2.5208 2.5989 2.5989 2.8280 2.8280 2.8674 2.8674 2.9800 2.9800 3.1429 3.1429 3.2135 3.2135 3.3626 3.3626 5.4108 5.4108 5.4865 5.4865 6.0611 6.0611 6.2433 6.2433 6.5405 6.5405 6.6275 6.6275 6.7067 6.7067 6.8374 6.8374 7.0389 7.0389 7.2707 7.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2892-0.0408 ( 12398 PWs) bands (ev): -13.0757 -13.0757 -12.8228 -12.8228 -12.3321 -12.3321 -11.7902 -11.7902 -11.0528 -11.0528 -10.4887 -10.4887 -9.7856 -9.7856 -9.5122 -9.5122 -9.4478 -9.4478 -9.3412 -9.3412 -9.0798 -9.0798 -8.9920 -8.9920 -7.1767 -7.1767 -7.1207 -7.1207 -5.5585 -5.5585 -5.0813 -5.0813 -3.9428 -3.9428 -3.7293 -3.7293 -2.6369 -2.6369 -2.5593 -2.5593 -2.5242 -2.5242 -2.4072 -2.4072 -1.9211 -1.9211 -1.8727 -1.8727 -1.7263 -1.7263 -1.2996 -1.2996 -1.0598 -1.0598 -0.7712 -0.7712 -0.6715 -0.6715 -0.4932 -0.4932 -0.1833 -0.1833 -0.0002 -0.0002 0.2555 0.2555 0.3774 0.3774 0.9211 0.9211 1.3031 1.3031 1.3996 1.3996 1.4917 1.4917 1.7106 1.7106 1.8272 1.8272 1.9870 1.9870 2.1239 2.1239 2.2731 2.2731 2.2981 2.2981 2.4054 2.4054 2.4751 2.4751 2.6276 2.6276 2.8640 2.8640 2.9030 2.9030 2.9884 2.9884 3.0427 3.0427 3.1351 3.1351 5.6417 5.6417 5.7121 5.7121 6.3635 6.3635 6.5046 6.5046 6.6346 6.6346 6.7054 6.7054 6.8892 6.8892 7.0024 7.0024 7.2409 7.2409 7.4976 7.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2892 0.1420 ( 12412 PWs) bands (ev): -13.0915 -13.0915 -12.7609 -12.7609 -12.4340 -12.4340 -11.6652 -11.6652 -11.1667 -11.1667 -10.4227 -10.4227 -9.8461 -9.8461 -9.4831 -9.4831 -9.4505 -9.4505 -9.2812 -9.2812 -9.1260 -9.1260 -8.9912 -8.9912 -7.2211 -7.2211 -7.0748 -7.0748 -5.6018 -5.6018 -5.0164 -5.0164 -3.9783 -3.9783 -3.7286 -3.7286 -2.6380 -2.6380 -2.6017 -2.6017 -2.4665 -2.4665 -2.4152 -2.4152 -2.1170 -2.1170 -1.7571 -1.7571 -1.5070 -1.5070 -1.2248 -1.2248 -1.1127 -1.1127 -1.0170 -1.0170 -0.6811 -0.6811 -0.3443 -0.3443 -0.1781 -0.1781 -0.0481 -0.0481 0.2218 0.2218 0.3833 0.3833 1.0870 1.0870 1.1751 1.1751 1.4199 1.4199 1.5544 1.5544 1.6338 1.6338 1.8349 1.8349 1.9392 1.9392 2.0464 2.0464 2.1583 2.1583 2.2493 2.2493 2.4196 2.4196 2.5982 2.5982 2.6399 2.6399 2.8514 2.8514 2.9911 2.9911 3.0139 3.0139 3.0307 3.0307 3.1694 3.1694 5.6430 5.6430 5.7012 5.7012 6.2943 6.2943 6.4736 6.4736 6.5658 6.5658 6.8113 6.8113 6.8898 6.8898 7.1189 7.1189 7.3915 7.3915 7.4462 7.4462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2892-0.2235 ( 12407 PWs) bands (ev): -13.0031 -13.0031 -12.9487 -12.9487 -12.1391 -12.1391 -11.9831 -11.9831 -10.8393 -10.8393 -10.7129 -10.7129 -9.6291 -9.6291 -9.5044 -9.5044 -9.4651 -9.4651 -9.4345 -9.4345 -9.0411 -9.0411 -9.0172 -9.0172 -7.2027 -7.2027 -7.1129 -7.1129 -5.4087 -5.4087 -5.2430 -5.2430 -3.8621 -3.8621 -3.7775 -3.7775 -2.6424 -2.6424 -2.5876 -2.5876 -2.4743 -2.4743 -2.4139 -2.4139 -2.0457 -2.0457 -1.7777 -1.7777 -1.5785 -1.5785 -1.5230 -1.5230 -1.0045 -1.0045 -0.7655 -0.7655 -0.6812 -0.6812 -0.3720 -0.3720 -0.2282 -0.2282 -0.0323 -0.0323 0.2812 0.2812 0.3383 0.3383 0.9400 0.9400 1.2977 1.2977 1.5240 1.5240 1.6166 1.6166 1.6710 1.6710 1.7373 1.7373 1.9206 1.9206 2.0601 2.0601 2.1444 2.1444 2.2450 2.2450 2.4825 2.4825 2.5448 2.5448 2.6923 2.6923 2.7190 2.7190 2.8967 2.8967 3.0044 3.0044 3.0863 3.0863 3.1911 3.1911 5.6668 5.6668 5.6911 5.6911 6.3124 6.3124 6.4797 6.4797 6.5871 6.5871 6.7836 6.7836 6.8171 6.8171 7.1317 7.1317 7.2617 7.2617 7.4713 7.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3305 0.0390 ( 12416 PWs) bands (ev): -13.0771 -13.0771 -12.8084 -12.8084 -12.3555 -12.3555 -11.7698 -11.7698 -11.0805 -11.0805 -10.4851 -10.4851 -9.7589 -9.7589 -9.5027 -9.5027 -9.4473 -9.4473 -9.3582 -9.3582 -9.0890 -9.0890 -8.9976 -8.9976 -7.1761 -7.1761 -7.0845 -7.0845 -5.5612 -5.5612 -5.0804 -5.0804 -4.0180 -4.0180 -3.7063 -3.7063 -2.6626 -2.6626 -2.6251 -2.6251 -2.4218 -2.4218 -2.3253 -2.3253 -2.0522 -2.0522 -1.8000 -1.8000 -1.6816 -1.6816 -1.2854 -1.2854 -1.1305 -1.1305 -0.9296 -0.9296 -0.7256 -0.7256 -0.4343 -0.4343 -0.1841 -0.1841 0.0245 0.0245 0.2734 0.2734 0.4125 0.4125 1.0865 1.0865 1.2659 1.2659 1.3872 1.3872 1.5989 1.5989 1.6345 1.6345 1.8446 1.8446 1.9033 1.9033 2.1763 2.1763 2.2355 2.2355 2.3702 2.3702 2.4530 2.4530 2.5515 2.5515 2.6514 2.6514 2.7201 2.7201 2.8032 2.8032 3.0278 3.0278 3.1046 3.1046 3.1296 3.1296 5.6008 5.6008 5.6340 5.6340 6.2987 6.2987 6.3924 6.3924 6.6482 6.6482 6.7238 6.7238 6.9676 6.9676 6.9980 6.9980 7.1519 7.1519 7.3040 7.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3305 0.2218 ( 12424 PWs) bands (ev): -13.0858 -13.0858 -12.7700 -12.7700 -12.4226 -12.4226 -11.6821 -11.6821 -11.1663 -11.1663 -10.4166 -10.4166 -9.8424 -9.8424 -9.5024 -9.5024 -9.4576 -9.4576 -9.2338 -9.2338 -9.1434 -9.1434 -9.0022 -9.0022 -7.1479 -7.1479 -7.1278 -7.1278 -5.5537 -5.5537 -5.0565 -5.0565 -4.0728 -4.0728 -3.6718 -3.6718 -2.6753 -2.6753 -2.6151 -2.6151 -2.4429 -2.4429 -2.3697 -2.3697 -2.0004 -2.0004 -1.8256 -1.8256 -1.5035 -1.5035 -1.3616 -1.3616 -1.1082 -1.1082 -0.9879 -0.9879 -0.8102 -0.8102 -0.3351 -0.3351 -0.2082 -0.2082 -0.0069 -0.0069 0.2470 0.2470 0.4556 0.4556 1.1878 1.1878 1.2691 1.2691 1.3483 1.3483 1.5109 1.5109 1.6098 1.6098 1.7961 1.7961 2.0412 2.0412 2.1191 2.1191 2.2602 2.2602 2.3675 2.3675 2.4183 2.4183 2.4917 2.4917 2.5883 2.5883 2.7374 2.7374 2.8519 2.8519 3.0207 3.0207 3.1199 3.1199 3.2071 3.2071 5.6136 5.6136 5.6385 5.6385 6.2786 6.2786 6.4986 6.4986 6.5852 6.5852 6.7175 6.7175 6.8119 6.8119 7.1603 7.1603 7.2129 7.2129 7.3210 7.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3305-0.1437 ( 12437 PWs) bands (ev): -12.9957 -12.9957 -12.9532 -12.9532 -12.1174 -12.1174 -12.0118 -12.0118 -10.8339 -10.8339 -10.7279 -10.7279 -9.5986 -9.5986 -9.5149 -9.5149 -9.4870 -9.4870 -9.4017 -9.4017 -9.0611 -9.0611 -9.0210 -9.0210 -7.1805 -7.1805 -7.1077 -7.1077 -5.3638 -5.3638 -5.2833 -5.2833 -3.9301 -3.9301 -3.7711 -3.7711 -2.6436 -2.6436 -2.6163 -2.6163 -2.4749 -2.4749 -2.3478 -2.3478 -1.9610 -1.9610 -1.8763 -1.8763 -1.5197 -1.5197 -1.4315 -1.4315 -1.2272 -1.2272 -0.8384 -0.8384 -0.6786 -0.6786 -0.4583 -0.4583 -0.1312 -0.1312 0.0548 0.0548 0.2614 0.2614 0.3642 0.3642 1.0906 1.0906 1.2307 1.2307 1.4080 1.4080 1.5911 1.5911 1.7730 1.7730 1.8233 1.8233 1.9867 1.9867 2.0319 2.0319 2.2137 2.2137 2.2780 2.2780 2.4061 2.4061 2.5064 2.5064 2.5970 2.5970 2.7446 2.7446 2.8164 2.8164 3.0765 3.0765 3.1320 3.1320 3.2061 3.2061 5.6065 5.6065 5.6529 5.6529 6.2555 6.2555 6.4986 6.4986 6.6671 6.6671 6.7034 6.7034 6.7878 6.7878 7.0064 7.0064 7.2013 7.2013 7.2806 7.2806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0413 0.0017 ( 12402 PWs) bands (ev): -12.9993 -12.9993 -12.9698 -12.9698 -12.1062 -12.1062 -12.0562 -12.0562 -10.7070 -10.7070 -10.7022 -10.7022 -9.6396 -9.6396 -9.6070 -9.6070 -9.3909 -9.3909 -9.3853 -9.3853 -9.0227 -9.0227 -9.0044 -9.0044 -7.2202 -7.2202 -7.1118 -7.1118 -5.5170 -5.5170 -5.4882 -5.4882 -4.0202 -4.0202 -3.9322 -3.9322 -2.7946 -2.7946 -2.5838 -2.5838 -2.5750 -2.5750 -2.4765 -2.4765 -1.8633 -1.8633 -1.6680 -1.6680 -1.4856 -1.4856 -1.2943 -1.2943 -0.9495 -0.9495 -0.6766 -0.6766 -0.6486 -0.6486 -0.5464 -0.5464 -0.0996 -0.0996 -0.0987 -0.0987 0.4107 0.4107 0.4931 0.4931 1.1188 1.1188 1.1447 1.1447 1.5816 1.5816 1.6412 1.6412 1.8603 1.8603 1.8729 1.8729 2.0093 2.0093 2.1049 2.1049 2.2239 2.2239 2.4009 2.4009 2.4430 2.4430 2.6015 2.6015 2.8783 2.8783 3.0398 3.0398 3.0507 3.0507 3.1304 3.1304 3.1949 3.1949 3.3232 3.3232 5.2452 5.2452 5.3897 5.3897 5.9604 5.9604 6.0072 6.0072 6.5863 6.5863 6.5945 6.5945 6.7678 6.7678 6.9002 6.9002 7.2033 7.2033 7.2232 7.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0413 0.1845 ( 12401 PWs) bands (ev): -13.0823 -13.0823 -12.8182 -12.8182 -12.3931 -12.3931 -11.7564 -11.7564 -11.0204 -11.0204 -10.4159 -10.4159 -9.7878 -9.7878 -9.5409 -9.5409 -9.4614 -9.4614 -9.2385 -9.2385 -9.0871 -9.0871 -8.9880 -8.9880 -7.2341 -7.2341 -7.0915 -7.0915 -5.6895 -5.6895 -5.2919 -5.2919 -4.1466 -4.1466 -3.8259 -3.8259 -2.8044 -2.8044 -2.6698 -2.6698 -2.5588 -2.5588 -2.4185 -2.4185 -1.7949 -1.7949 -1.6784 -1.6784 -1.5354 -1.5354 -1.2434 -1.2434 -0.9987 -0.9987 -0.7199 -0.7199 -0.6312 -0.6312 -0.4378 -0.4378 -0.2125 -0.2125 -0.0914 -0.0914 0.3723 0.3723 0.5456 0.5456 1.1561 1.1561 1.1952 1.1952 1.4797 1.4797 1.5891 1.5891 1.7728 1.7728 1.8264 1.8264 2.0798 2.0798 2.1743 2.1743 2.3573 2.3573 2.4143 2.4143 2.4584 2.4584 2.6330 2.6330 2.7689 2.7689 2.9736 2.9736 3.0517 3.0517 3.1054 3.1054 3.2565 3.2565 3.3255 3.3255 5.2286 5.2286 5.3877 5.3877 5.9495 5.9495 6.1399 6.1399 6.3943 6.3943 6.7274 6.7274 6.7567 6.7567 6.9241 6.9241 7.1840 7.1840 7.3758 7.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3511-0.0382 ( 12391 PWs) bands (ev): -12.9620 -12.9620 -12.9374 -12.9374 -12.0985 -12.0985 -12.0459 -12.0459 -10.7904 -10.7904 -10.7590 -10.7590 -9.6265 -9.6265 -9.5737 -9.5737 -9.5073 -9.5073 -9.4556 -9.4556 -9.0952 -9.0952 -9.0265 -9.0265 -7.1296 -7.1296 -7.0745 -7.0745 -5.3365 -5.3365 -5.2717 -5.2717 -3.9078 -3.9078 -3.7226 -3.7226 -2.6614 -2.6614 -2.5379 -2.5379 -2.4359 -2.4359 -2.3727 -2.3727 -1.9261 -1.9261 -1.8692 -1.8692 -1.6552 -1.6552 -1.4451 -1.4451 -1.0344 -1.0344 -0.9652 -0.9652 -0.5372 -0.5372 -0.4690 -0.4690 -0.0416 -0.0416 0.0801 0.0801 0.3348 0.3348 0.4572 0.4572 0.9581 0.9581 1.0739 1.0739 1.2923 1.2923 1.6017 1.6017 1.7607 1.7607 1.8369 1.8369 1.9544 1.9544 2.0659 2.0659 2.2066 2.2066 2.3737 2.3737 2.4354 2.4354 2.5691 2.5691 2.6556 2.6556 2.7996 2.7996 2.8523 2.8523 3.0313 3.0313 3.0806 3.0806 3.1086 3.1086 5.4082 5.4082 5.5181 5.5181 6.1903 6.1903 6.2648 6.2648 6.6036 6.6036 6.7339 6.7339 6.7588 6.7588 6.9341 6.9341 7.3334 7.3334 7.4232 7.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3511 0.1446 ( 12387 PWs) bands (ev): -13.0471 -13.0471 -12.7829 -12.7829 -12.3788 -12.3788 -11.7510 -11.7510 -11.0883 -11.0883 -10.4886 -10.4886 -9.8238 -9.8238 -9.5206 -9.5206 -9.5132 -9.5132 -9.3158 -9.3158 -9.1291 -9.1291 -9.0342 -9.0342 -7.1334 -7.1334 -7.0767 -7.0767 -5.4811 -5.4811 -5.0870 -5.0870 -3.9874 -3.9874 -3.6973 -3.6973 -2.6342 -2.6342 -2.5904 -2.5904 -2.4223 -2.4223 -2.3954 -2.3954 -1.9546 -1.9546 -1.7241 -1.7241 -1.6960 -1.6960 -1.2886 -1.2886 -1.2134 -1.2134 -0.8333 -0.8333 -0.7834 -0.7834 -0.3024 -0.3024 -0.0455 -0.0455 0.0723 0.0723 0.2594 0.2594 0.4774 0.4774 0.9873 0.9873 1.0603 1.0603 1.3485 1.3485 1.5481 1.5481 1.7266 1.7266 1.7465 1.7465 1.9698 1.9698 2.1138 2.1138 2.2087 2.2087 2.2905 2.2905 2.4722 2.4722 2.5857 2.5857 2.6454 2.6454 2.7871 2.7871 2.8768 2.8768 3.0120 3.0120 3.1025 3.1025 3.1939 3.1939 5.3743 5.3743 5.5375 5.5375 6.2149 6.2149 6.3105 6.3105 6.5486 6.5486 6.6229 6.6229 6.9209 6.9209 7.0106 7.0106 7.2166 7.2166 7.5635 7.5635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3511-0.2209 ( 12406 PWs) bands (ev): -13.0491 -13.0491 -12.7745 -12.7745 -12.3932 -12.3932 -11.7341 -11.7341 -11.1042 -11.1042 -10.4777 -10.4777 -9.8347 -9.8347 -9.5127 -9.5127 -9.4937 -9.4937 -9.3342 -9.3342 -9.1441 -9.1441 -9.0229 -9.0229 -7.1465 -7.1465 -7.0575 -7.0575 -5.5110 -5.5110 -5.0523 -5.0523 -4.0198 -4.0198 -3.6636 -3.6636 -2.7010 -2.7010 -2.4972 -2.4972 -2.4619 -2.4619 -2.3650 -2.3650 -1.9935 -1.9935 -1.7478 -1.7478 -1.6480 -1.6480 -1.3250 -1.3250 -1.1658 -1.1658 -0.9627 -0.9627 -0.7043 -0.7043 -0.2574 -0.2574 -0.0970 -0.0970 0.0602 0.0602 0.2840 0.2840 0.4934 0.4934 0.9707 0.9707 1.1520 1.1520 1.3010 1.3010 1.5608 1.5608 1.6279 1.6279 1.8540 1.8540 1.9169 1.9169 2.1377 2.1377 2.1841 2.1841 2.2945 2.2945 2.4838 2.4838 2.5969 2.5969 2.7089 2.7089 2.7969 2.7969 2.8434 2.8434 2.9968 2.9968 3.0805 3.0805 3.1649 3.1649 5.3710 5.3710 5.5363 5.5363 6.2602 6.2602 6.3040 6.3040 6.4967 6.4967 6.6467 6.6467 6.8754 6.8754 7.1204 7.1204 7.1992 7.1992 7.6068 7.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7278 ev ! total energy = -349.38099878 Ry Harris-Foulkes estimate = -349.38099879 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.81934366 Ry hartree contribution = 74.12928542 Ry xc contribution = -88.94850459 Ry ewald contribution = -267.74243595 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file P2S7.save init_run : 5.31s CPU 5.46s WALL ( 1 calls) electrons : 196.61s CPU 198.12s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 169.14s CPU 170.39s WALL ( 12 calls) sum_band : 25.00s CPU 25.21s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 2.43s CPU 2.46s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.37s WALL ( 475 calls) cegterg : 161.92s CPU 163.07s WALL ( 228 calls) Called by sum_band: sum_band:bec : 4.91s CPU 4.92s WALL ( 228 calls) addusdens : 0.71s CPU 0.71s WALL ( 12 calls) Called by *egterg: h_psi : 104.62s CPU 105.77s WALL ( 944 calls) s_psi : 11.93s CPU 11.82s WALL ( 944 calls) g_psi : 0.14s CPU 0.11s WALL ( 697 calls) cdiaghg : 34.67s CPU 34.75s WALL ( 906 calls) cegterg:over : 6.12s CPU 6.13s WALL ( 697 calls) cegterg:upda : 3.72s CPU 3.68s WALL ( 697 calls) cegterg:last : 1.52s CPU 1.50s WALL ( 228 calls) cdiaghg:chol : 1.39s CPU 1.31s WALL ( 906 calls) cdiaghg:inve : 0.93s CPU 1.01s WALL ( 906 calls) cdiaghg:para : 2.34s CPU 2.33s WALL ( 1812 calls) Called by h_psi: h_psi:vloc : 80.39s CPU 81.39s WALL ( 944 calls) h_psi:vnl : 24.06s CPU 24.19s WALL ( 944 calls) add_vuspsi : 12.69s CPU 12.75s WALL ( 944 calls) General routines calbec : 15.58s CPU 15.64s WALL ( 1172 calls) fft : 0.24s CPU 0.23s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 92.39s CPU 93.58s WALL ( 370744 calls) interpolate : 0.14s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 62.28s CPU 63.13s WALL ( 371206 calls) PWSCF : 3m31.70s CPU 3m36.21s WALL This run was terminated on: 8:37:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=