Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 45 12 5133 2259 330 Max 78 46 13 5144 2281 333 Sum 2807 1621 449 185081 81711 11903 bravais-lattice index = 14 lattice parameter (alat) = 9.6206 a.u. unit-cell volume = 1878.6562 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 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)= 9.620595 celldm(2)= 1.176193 celldm(3)= 1.793754 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.176193 0.000000 ) a(3) = ( 0.000000 0.000000 1.793754 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.850200 -0.000000 ) b(3) = ( 0.000000 0.000000 0.557490 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8968768 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5880966 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8968768 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5880966 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1858300), wk = 0.0266667 k( 3) = ( 0.0000000 0.1700401 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1700401 0.1858300), wk = 0.0533333 k( 5) = ( 0.0000000 0.3400802 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3400802 0.1858300), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1858300), wk = 0.0533333 k( 9) = ( 0.2000000 0.1700401 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1700401 0.1858300), wk = 0.1066667 k( 11) = ( 0.2000000 0.3400802 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3400802 0.1858300), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1858300), wk = 0.0533333 k( 15) = ( 0.4000000 0.1700401 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1700401 0.1858300), wk = 0.1066667 k( 17) = ( 0.4000000 0.3400802 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3400802 0.1858300), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 185081 G-vectors FFT dimensions: ( 60, 72, 100) Smooth grid: 81711 G-vectors FFT dimensions: ( 45, 50, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 588, 124) NL pseudopotentials 1.08 Mb ( 294, 240) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5144) G-vector shells 0.02 Mb ( 2570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.45 Mb ( 588, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.91 Mb ( 240, 2, 124) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99961, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -478.54513530 Ry Harris-Foulkes estimate = -482.49397784 Ry estimated scf accuracy < 5.26458960 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.5 total cpu time spent up to now is 32.2 secs total energy = -479.56321789 Ry Harris-Foulkes estimate = -483.19494528 Ry estimated scf accuracy < 7.93390499 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.1 total cpu time spent up to now is 41.4 secs total energy = -480.41616605 Ry Harris-Foulkes estimate = -480.58909307 Ry estimated scf accuracy < 0.57911394 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 4.1 total cpu time spent up to now is 58.2 secs total energy = -481.14843560 Ry Harris-Foulkes estimate = -481.24930835 Ry estimated scf accuracy < 0.26795959 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.8 secs total energy = -481.15470929 Ry Harris-Foulkes estimate = -481.16717958 Ry estimated scf accuracy < 0.05146603 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.3 total cpu time spent up to now is 80.1 secs total energy = -481.17915615 Ry Harris-Foulkes estimate = -481.17954054 Ry estimated scf accuracy < 0.00089788 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 6.2 total cpu time spent up to now is 96.7 secs total energy = -481.17948403 Ry Harris-Foulkes estimate = -481.17955457 Ry estimated scf accuracy < 0.00055167 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 105.4 secs total energy = -481.17937366 Ry Harris-Foulkes estimate = -481.17950569 Ry estimated scf accuracy < 0.00041253 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -481.17938721 Ry Harris-Foulkes estimate = -481.17941293 Ry estimated scf accuracy < 0.00008916 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 3.1 total cpu time spent up to now is 125.9 secs total energy = -481.17941416 Ry Harris-Foulkes estimate = -481.17941577 Ry estimated scf accuracy < 0.00000397 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.7 total cpu time spent up to now is 140.1 secs total energy = -481.17941509 Ry Harris-Foulkes estimate = -481.17941647 Ry estimated scf accuracy < 0.00000363 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 148.9 secs total energy = -481.17941506 Ry Harris-Foulkes estimate = -481.17941533 Ry estimated scf accuracy < 0.00000067 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 3.4 total cpu time spent up to now is 162.7 secs total energy = -481.17941559 Ry Harris-Foulkes estimate = -481.17941559 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 171.5 secs total energy = -481.17941557 Ry Harris-Foulkes estimate = -481.17941559 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 180.3 secs total energy = -481.17941554 Ry Harris-Foulkes estimate = -481.17941557 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 189.2 secs total energy = -481.17941553 Ry Harris-Foulkes estimate = -481.17941554 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 197.9 secs total energy = -481.17941552 Ry Harris-Foulkes estimate = -481.17941553 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 3.9 total cpu time spent up to now is 210.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10229 PWs) bands (ev): -19.3332 -19.3332 -19.0992 -19.0992 -19.0834 -19.0834 -18.8811 -18.8811 -17.1966 -17.1966 -17.1270 -17.1270 -17.0455 -17.0455 -17.0445 -17.0445 -16.2571 -16.2571 -16.2271 -16.2271 -15.9969 -15.9969 -15.9884 -15.9884 -10.1047 -10.1047 -9.7251 -9.7251 -9.5009 -9.5009 -9.1522 -9.1522 -6.0649 -6.0649 -6.0134 -6.0134 -5.8994 -5.8994 -5.8262 -5.8262 -4.4044 -4.4044 -4.2439 -4.2439 -3.5277 -3.5277 -3.3588 -3.3588 -3.3130 -3.3130 -3.0380 -3.0380 -2.8472 -2.8472 -2.7593 -2.7593 -2.3996 -2.3996 -2.2182 -2.2182 -2.0264 -2.0264 -2.0220 -2.0220 -0.8967 -0.8967 -0.8599 -0.8599 -0.6138 -0.6138 -0.3787 -0.3787 -0.1424 -0.1424 -0.1296 -0.1296 -0.0832 -0.0832 -0.0341 -0.0341 0.1716 0.1716 0.1890 0.1890 0.2571 0.2571 0.3118 0.3118 0.7154 0.7154 0.8543 0.8543 0.9158 0.9158 0.9251 0.9251 0.9413 0.9413 0.9961 0.9961 1.0986 1.0986 1.6304 1.6304 6.4995 6.4995 6.5499 6.5499 6.9967 6.9967 7.1076 7.1076 7.2469 7.2469 7.3394 7.3394 7.5570 7.5570 7.8453 7.8453 8.2203 8.2203 8.3013 8.3013 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 0.1858 ( 10250 PWs) bands (ev): -19.2996 -19.2996 -19.2096 -19.2095 -18.9809 -18.9808 -18.9067 -18.9067 -17.1816 -17.1815 -17.1475 -17.1474 -17.0433 -17.0432 -17.0422 -17.0422 -16.2500 -16.2488 -16.2349 -16.2338 -15.9950 -15.9942 -15.9908 -15.9900 -10.0412 -10.0408 -9.8745 -9.8738 -9.3610 -9.3597 -9.2093 -9.2085 -6.0600 -6.0465 -6.0375 -6.0170 -5.8924 -5.8715 -5.8519 -5.8381 -4.3365 -4.3270 -4.2509 -4.2386 -3.6018 -3.5578 -3.5345 -3.4891 -3.2370 -3.2329 -3.0255 -3.0239 -2.8693 -2.8127 -2.7124 -2.6429 -2.4175 -2.3804 -2.2859 -2.2534 -2.0707 -2.0563 -2.0507 -2.0502 -0.8480 -0.8414 -0.6842 -0.6803 -0.6464 -0.6383 -0.4363 -0.4309 -0.1496 -0.1489 -0.1422 -0.1417 -0.0736 -0.0693 -0.0459 -0.0439 0.0858 0.0870 0.1481 0.1513 0.3417 0.3452 0.3857 0.3873 0.7088 0.7176 0.8031 0.8082 0.8491 0.8495 0.8598 0.8607 0.9482 0.9499 0.9894 0.9917 1.2756 1.2784 1.5211 1.5232 6.5992 6.6283 6.7196 6.7889 6.8616 6.8944 6.9568 7.0567 7.2351 7.2683 7.3808 7.4647 7.4818 7.5244 7.6670 7.6842 8.0906 8.1117 8.2056 8.2189 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 0.1700-0.0000 ( 10229 PWs) bands (ev): -19.2981 -19.2979 -19.0997 -19.0996 -19.0798 -19.0797 -18.9268 -18.9265 -17.1722 -17.1718 -17.1220 -17.1217 -17.0602 -17.0592 -17.0474 -17.0468 -16.2373 -16.2369 -16.2096 -16.2094 -16.0266 -16.0261 -16.0170 -16.0164 -10.0166 -10.0165 -9.6985 -9.6984 -9.5192 -9.5192 -9.2464 -9.2460 -6.0804 -6.0748 -6.0372 -6.0276 -5.8776 -5.8726 -5.8214 -5.8152 -4.2920 -4.2855 -4.1538 -4.1452 -3.6176 -3.5730 -3.3430 -3.3342 -3.2574 -3.2380 -3.1502 -3.1364 -2.8597 -2.8383 -2.8130 -2.7943 -2.4412 -2.4287 -2.2951 -2.2610 -2.0408 -2.0339 -2.0275 -2.0254 -0.8906 -0.8893 -0.8242 -0.8205 -0.5576 -0.5408 -0.4918 -0.4864 -0.2409 -0.2402 -0.1880 -0.1848 -0.0358 -0.0261 -0.0234 -0.0143 0.1464 0.1490 0.2625 0.2628 0.2774 0.2795 0.3611 0.3674 0.7179 0.7227 0.8720 0.8724 0.9140 0.9172 0.9430 0.9500 0.9754 0.9767 1.0131 1.0165 1.0443 1.0466 1.5702 1.5719 6.4105 6.4472 6.4564 6.4749 6.9851 7.0021 7.0467 7.0711 7.2484 7.2672 7.3812 7.4001 7.6205 7.6397 7.8487 7.8891 8.0560 8.1000 8.2927 8.3186 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 0.1700 0.1858 ( 10242 PWs) bands (ev): -19.2683 -19.2682 -19.1899 -19.1898 -19.0009 -19.0008 -18.9452 -18.9450 -17.1617 -17.1614 -17.1374 -17.1370 -17.0543 -17.0537 -17.0484 -17.0480 -16.2307 -16.2296 -16.2168 -16.2158 -16.0242 -16.0234 -16.0193 -16.0186 -9.9629 -9.9626 -9.8229 -9.8223 -9.4075 -9.4064 -9.2899 -9.2890 -6.0706 -6.0582 -6.0491 -6.0322 -5.8732 -5.8575 -5.8416 -5.8293 -4.2311 -4.2201 -4.1579 -4.1441 -3.6432 -3.5878 -3.5525 -3.4895 -3.1875 -3.1451 -3.0201 -2.9873 -2.9510 -2.9358 -2.7949 -2.7530 -2.4504 -2.4118 -2.3326 -2.2872 -2.0782 -2.0750 -2.0331 -2.0219 -0.8470 -0.8405 -0.7021 -0.6908 -0.6193 -0.6068 -0.4568 -0.4508 -0.2522 -0.2473 -0.1797 -0.1762 -0.0966 -0.0906 -0.0681 -0.0626 0.1707 0.1738 0.2262 0.2286 0.3410 0.3444 0.3958 0.4011 0.7193 0.7250 0.8047 0.8090 0.8658 0.8682 0.9034 0.9061 0.9767 0.9797 1.0013 1.0044 1.2285 1.2297 1.4661 1.4679 6.5427 6.5684 6.6478 6.6763 6.8363 6.8764 6.9322 6.9783 7.2691 7.2874 7.4024 7.4390 7.5462 7.5972 7.6916 7.7606 8.0934 8.1304 8.2013 8.2339 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 0.3401-0.0000 ( 10232 PWs) bands (ev): -19.2054 -19.2051 -19.1164 -19.1161 -19.0692 -19.0689 -19.0249 -19.0245 -17.1220 -17.1211 -17.1038 -17.1037 -17.0864 -17.0852 -17.0695 -17.0691 -16.1774 -16.1772 -16.1608 -16.1608 -16.0933 -16.0923 -16.0917 -16.0908 -9.7876 -9.7873 -9.6312 -9.6310 -9.5766 -9.5766 -9.4809 -9.4804 -6.0917 -6.0808 -6.0741 -6.0610 -5.8395 -5.8309 -5.8191 -5.8098 -4.0001 -3.9798 -3.9107 -3.8959 -3.7318 -3.6954 -3.5783 -3.5492 -3.3049 -3.2974 -3.1924 -3.1553 -2.8573 -2.8293 -2.6922 -2.6747 -2.5625 -2.5553 -2.4552 -2.4105 -2.0516 -2.0454 -2.0426 -2.0409 -0.8102 -0.8012 -0.7605 -0.7497 -0.6101 -0.6091 -0.5750 -0.5734 -0.2515 -0.2506 -0.2468 -0.2426 -0.0650 -0.0551 -0.0187 -0.0077 0.1442 0.1470 0.2023 0.2046 0.4085 0.4119 0.4712 0.4764 0.7111 0.7142 0.8323 0.8324 0.8998 0.9006 0.9160 0.9168 1.0252 1.0254 1.0329 1.0351 1.1772 1.1775 1.4036 1.4053 6.2995 6.3409 6.3429 6.3766 6.9798 6.9927 7.0006 7.0280 7.2655 7.3061 7.3452 7.3573 7.8352 7.8859 7.9119 7.9434 8.0985 8.1541 8.3671 8.3737 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 0.3401 0.1858 ( 10239 PWs) bands (ev): -19.1880 -19.1877 -19.1467 -19.1466 -19.0501 -19.0500 -19.0312 -19.0309 -17.1185 -17.1178 -17.1102 -17.1096 -17.0798 -17.0792 -17.0720 -17.0718 -16.1746 -16.1738 -16.1665 -16.1656 -16.0920 -16.0912 -16.0910 -16.0903 -9.7605 -9.7602 -9.6921 -9.6917 -9.5322 -9.5311 -9.4939 -9.4930 -6.0779 -6.0704 -6.0679 -6.0593 -5.8421 -5.8358 -5.8309 -5.8237 -3.9747 -3.9527 -3.9273 -3.9074 -3.7262 -3.6706 -3.6395 -3.5867 -3.2445 -3.2244 -3.1827 -3.1494 -2.8608 -2.8289 -2.7558 -2.7376 -2.5585 -2.5333 -2.4835 -2.4358 -2.0586 -2.0559 -2.0387 -2.0339 -0.7991 -0.7970 -0.7239 -0.7198 -0.5815 -0.5789 -0.4579 -0.4528 -0.3765 -0.3738 -0.2942 -0.2933 -0.0551 -0.0483 -0.0311 -0.0290 0.1770 0.1798 0.2043 0.2054 0.4049 0.4061 0.4494 0.4529 0.7688 0.7719 0.8541 0.8577 0.8972 0.8992 0.9228 0.9250 1.0064 1.0077 1.0266 1.0298 1.1941 1.1947 1.3244 1.3255 6.4791 6.4981 6.5424 6.5513 6.8130 6.8536 6.8584 6.8875 7.2554 7.2718 7.2969 7.3086 7.8255 7.8575 7.8880 7.9166 8.1720 8.2207 8.3000 8.3339 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 = 0.2000-0.0000-0.0000 ( 10217 PWs) bands (ev): -19.2690 -19.2690 -19.0551 -19.0550 -19.0461 -19.0460 -18.8632 -18.8630 -17.1769 -17.1758 -17.1566 -17.1561 -17.0599 -17.0594 -17.0587 -17.0578 -16.3812 -16.3811 -16.3589 -16.3580 -16.0741 -16.0727 -16.0527 -16.0525 -9.9070 -9.9070 -9.5908 -9.5900 -9.2976 -9.2975 -9.0112 -9.0108 -6.0327 -6.0138 -5.9106 -5.8910 -5.8203 -5.8168 -5.6789 -5.6786 -4.4568 -4.4542 -4.3791 -4.3710 -3.6525 -3.6469 -3.3753 -3.3678 -3.3288 -3.3063 -3.2768 -3.2620 -2.9196 -2.9088 -2.7494 -2.7476 -2.3399 -2.3092 -2.2405 -2.2367 -2.2271 -2.2150 -1.7604 -1.7602 -0.9925 -0.9898 -0.8975 -0.8908 -0.6446 -0.6419 -0.5158 -0.5045 -0.3349 -0.3224 -0.3024 -0.2991 -0.1565 -0.1477 -0.1172 -0.1107 0.0575 0.0607 0.1432 0.1453 0.2238 0.2268 0.2807 0.2815 0.5988 0.6043 0.6619 0.6638 0.8126 0.8191 0.9585 0.9620 0.9915 0.9989 1.0172 1.0203 1.2745 1.2819 1.6457 1.6467 6.5454 6.5690 6.5778 6.5847 7.0556 7.1103 7.1325 7.1556 7.1895 7.1930 7.5310 7.5828 7.6081 7.6146 7.7912 7.7994 8.1876 8.2161 8.5002 8.5631 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 = 0.2000-0.0000 0.1858 ( 10229 PWs) bands (ev): -19.2384 -19.2384 -19.1568 -19.1567 -18.9521 -18.9520 -18.8860 -18.8859 -17.1713 -17.1705 -17.1588 -17.1582 -17.0624 -17.0617 -17.0606 -17.0598 -16.3756 -16.3748 -16.3638 -16.3628 -16.0692 -16.0681 -16.0577 -16.0571 -9.8502 -9.8498 -9.7053 -9.7044 -9.1921 -9.1907 -9.0619 -9.0608 -6.0161 -6.0004 -5.9533 -5.9386 -5.7673 -5.7628 -5.7042 -5.7017 -4.4250 -4.4127 -4.3832 -4.3698 -3.6484 -3.6391 -3.5163 -3.5120 -3.2457 -3.2404 -3.1084 -3.0712 -3.0532 -3.0329 -2.8611 -2.8374 -2.3275 -2.2991 -2.2931 -2.2691 -2.0771 -2.0719 -1.8604 -1.8586 -0.9192 -0.9174 -0.8428 -0.8352 -0.6148 -0.6072 -0.5470 -0.5389 -0.3599 -0.3584 -0.3140 -0.3086 -0.1579 -0.1524 -0.1444 -0.1368 0.1116 0.1131 0.1719 0.1737 0.1986 0.2039 0.2387 0.2443 0.6405 0.6430 0.6858 0.6861 0.7933 0.7971 0.9089 0.9143 0.9809 0.9869 1.0071 1.0117 1.3676 1.3704 1.5546 1.5562 6.6200 6.6326 6.7368 6.7731 6.9580 7.0173 7.0839 7.0959 7.1906 7.2366 7.3778 7.4921 7.6584 7.6807 7.7651 7.8073 8.1852 8.2020 8.2879 8.3384 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 = 0.2000 0.1700-0.0000 ( 10249 PWs) bands (ev): -19.2366 -19.2364 -19.0504 -19.0498 -19.0481 -19.0475 -18.9028 -18.9024 -17.1693 -17.1685 -17.1426 -17.1418 -17.0708 -17.0702 -17.0667 -17.0660 -16.3611 -16.3609 -16.3276 -16.3266 -16.1051 -16.1036 -16.0866 -16.0861 -9.8235 -9.8234 -9.5576 -9.5569 -9.3217 -9.3216 -9.0994 -9.0990 -6.0281 -6.0119 -5.8857 -5.8690 -5.8571 -5.8496 -5.6875 -5.6849 -4.3506 -4.3375 -4.2924 -4.2817 -3.6708 -3.6614 -3.4517 -3.4240 -3.3819 -3.3634 -3.1926 -3.1566 -2.9626 -2.9501 -2.7618 -2.7515 -2.3716 -2.3501 -2.3457 -2.3143 -2.1584 -2.1514 -1.7873 -1.7814 -0.9863 -0.9767 -0.8460 -0.8422 -0.7085 -0.6994 -0.5082 -0.4978 -0.4151 -0.4078 -0.2326 -0.2296 -0.1788 -0.1704 -0.0510 -0.0478 -0.0433 -0.0365 0.1035 0.1108 0.2225 0.2262 0.3211 0.3260 0.6385 0.6448 0.7282 0.7300 0.8268 0.8323 0.9573 0.9620 0.9805 0.9849 1.0254 1.0293 1.2193 1.2281 1.5913 1.5950 6.4488 6.4619 6.5813 6.5904 6.9653 7.0374 7.1274 7.1600 7.1945 7.2043 7.4520 7.5192 7.7322 7.7669 7.8065 7.8358 8.1462 8.1555 8.6026 8.6252 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 = 0.2000 0.1700 0.1858 ( 10219 PWs) bands (ev): -19.2096 -19.2094 -19.1385 -19.1383 -18.9699 -18.9697 -18.9195 -18.9192 -17.1624 -17.1614 -17.1476 -17.1464 -17.0714 -17.0706 -17.0696 -17.0685 -16.3528 -16.3518 -16.3355 -16.3343 -16.1008 -16.0997 -16.0906 -16.0900 -9.7753 -9.7750 -9.6533 -9.6526 -9.2384 -9.2371 -9.1379 -9.1368 -6.0088 -5.9946 -5.9453 -5.9326 -5.7870 -5.7796 -5.7164 -5.7121 -4.3254 -4.3090 -4.2925 -4.2775 -3.6657 -3.6510 -3.5672 -3.5341 -3.2612 -3.2248 -3.1004 -3.0829 -3.0531 -3.0408 -2.8654 -2.8468 -2.3718 -2.3566 -2.3423 -2.3230 -2.0592 -2.0547 -1.8759 -1.8710 -0.9304 -0.9217 -0.8308 -0.8242 -0.6557 -0.6511 -0.5203 -0.5165 -0.3813 -0.3710 -0.3076 -0.2997 -0.1777 -0.1729 -0.1355 -0.1274 0.0415 0.0438 0.1196 0.1250 0.2292 0.2339 0.2913 0.2960 0.6821 0.6866 0.7368 0.7399 0.8144 0.8177 0.9164 0.9222 0.9792 0.9844 1.0101 1.0154 1.3103 1.3121 1.4992 1.5024 6.5871 6.5946 6.7330 6.7486 6.8994 6.9372 6.9872 7.0272 7.2084 7.2254 7.3615 7.4182 7.7388 7.7620 7.7865 7.8213 8.2336 8.2420 8.4328 8.4503 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 = 0.2000 0.3401-0.0000 ( 10233 PWs) bands (ev): -19.1515 -19.1511 -19.0687 -19.0683 -19.0340 -19.0335 -18.9895 -18.9889 -17.1432 -17.1426 -17.1187 -17.1171 -17.0991 -17.0986 -17.0854 -17.0847 -16.2901 -16.2898 -16.2591 -16.2576 -16.1850 -16.1832 -16.1674 -16.1665 -9.6063 -9.6062 -9.4744 -9.4739 -9.3934 -9.3932 -9.3206 -9.3202 -6.0035 -5.9935 -5.9443 -5.9387 -5.8013 -5.7887 -5.7292 -5.7214 -4.1023 -4.0803 -4.0332 -4.0229 -3.8300 -3.8149 -3.6882 -3.6660 -3.3425 -3.3249 -3.2081 -3.1801 -2.8508 -2.8328 -2.7588 -2.7466 -2.5121 -2.4828 -2.4699 -2.4482 -2.0245 -2.0198 -1.8757 -1.8687 -0.9553 -0.9541 -0.8540 -0.8478 -0.6930 -0.6866 -0.5673 -0.5575 -0.3609 -0.3550 -0.2500 -0.2447 -0.1818 -0.1792 -0.1731 -0.1708 -0.0329 -0.0290 0.0500 0.0575 0.2801 0.2842 0.3361 0.3425 0.7370 0.7434 0.8057 0.8089 0.8829 0.8849 0.9394 0.9424 0.9511 0.9552 0.9724 0.9775 1.2474 1.2518 1.4342 1.4399 6.3943 6.4133 6.4820 6.5005 6.9619 7.0263 7.0645 7.0990 7.2157 7.2397 7.3446 7.3786 7.7869 7.7998 7.8093 7.8410 8.4737 8.4916 8.8030 8.8817 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 = 0.2000 0.3401 0.1858 ( 10239 PWs) bands (ev): -19.1357 -19.1354 -19.0979 -19.0978 -19.0143 -19.0141 -18.9958 -18.9953 -17.1363 -17.1352 -17.1229 -17.1210 -17.0978 -17.0969 -17.0899 -17.0894 -16.2833 -16.2824 -16.2674 -16.2661 -16.1798 -16.1787 -16.1702 -16.1695 -9.5816 -9.5813 -9.5208 -9.5204 -9.3631 -9.3621 -9.3317 -9.3309 -5.9839 -5.9752 -5.9495 -5.9432 -5.7931 -5.7818 -5.7540 -5.7454 -4.0869 -4.0687 -4.0464 -4.0325 -3.8063 -3.7780 -3.7314 -3.7011 -3.2537 -3.2411 -3.1754 -3.1541 -2.9211 -2.9055 -2.8522 -2.8388 -2.4707 -2.4521 -2.4393 -2.4199 -2.0151 -2.0121 -1.9359 -1.9311 -0.9170 -0.9110 -0.8597 -0.8516 -0.6153 -0.6086 -0.5276 -0.5206 -0.4087 -0.4058 -0.3620 -0.3556 -0.1731 -0.1677 -0.1466 -0.1393 0.0123 0.0143 0.0562 0.0612 0.2602 0.2636 0.2966 0.3014 0.7952 0.8004 0.8354 0.8403 0.8742 0.8786 0.9266 0.9312 0.9604 0.9657 0.9963 1.0024 1.2400 1.2434 1.3554 1.3608 6.5499 6.5633 6.6263 6.6437 6.8911 6.9137 6.9587 6.9728 7.1793 7.2293 7.2678 7.3176 7.7714 7.7772 7.8054 7.8211 8.5510 8.5712 8.7124 8.7429 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 = 0.4000-0.0000-0.0000 ( 10233 PWs) bands (ev): -19.1246 -19.1246 -19.0329 -19.0327 -18.9338 -18.9338 -18.8607 -18.8605 -17.1784 -17.1782 -17.1456 -17.1443 -17.0951 -17.0942 -17.0852 -17.0840 -16.5891 -16.5882 -16.5845 -16.5837 -16.1773 -16.1760 -16.1597 -16.1594 -9.5434 -9.5429 -9.4154 -9.4140 -8.9336 -8.9333 -8.8242 -8.8233 -5.7837 -5.7819 -5.7465 -5.7417 -5.4988 -5.4973 -5.4330 -5.4325 -4.7581 -4.7564 -4.7334 -4.7263 -3.8437 -3.8277 -3.7202 -3.6917 -3.3394 -3.2955 -3.2603 -3.2336 -2.9801 -2.9772 -2.7623 -2.7561 -2.2703 -2.2471 -2.2015 -2.1855 -2.1754 -2.1384 -1.8633 -1.8475 -1.1444 -1.1239 -1.0915 -1.0668 -0.8770 -0.8681 -0.8184 -0.8163 -0.5378 -0.5321 -0.4876 -0.4801 -0.3734 -0.3644 -0.3580 -0.3553 -0.0420 -0.0404 -0.0189 -0.0183 0.3169 0.3179 0.3799 0.3845 0.5329 0.5364 0.6142 0.6212 0.8045 0.8112 0.9133 0.9179 1.0174 1.0190 1.0307 1.0331 1.5230 1.5265 1.6394 1.6398 6.4734 6.4964 6.4998 6.5297 7.1634 7.2160 7.2160 7.2603 7.3315 7.3659 7.5174 7.5524 7.6833 7.6961 7.7120 7.7179 8.6743 8.6844 9.0382 9.0417 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 = 0.4000-0.0000 0.1858 ( 10199 PWs) bands (ev): -19.1068 -19.1068 -19.0636 -19.0635 -18.9079 -18.9078 -18.8740 -18.8738 -17.1715 -17.1712 -17.1541 -17.1533 -17.0918 -17.0913 -17.0865 -17.0860 -16.5880 -16.5875 -16.5841 -16.5835 -16.1732 -16.1723 -16.1639 -16.1637 -9.5141 -9.5138 -9.4506 -9.4498 -8.9044 -8.9036 -8.8502 -8.8491 -5.7846 -5.7837 -5.7464 -5.7439 -5.4808 -5.4787 -5.4480 -5.4463 -4.7545 -4.7515 -4.7374 -4.7330 -3.7918 -3.7844 -3.7225 -3.7059 -3.2851 -3.2493 -3.1689 -3.1474 -3.1020 -3.0895 -2.9260 -2.9131 -2.2456 -2.2240 -2.2097 -2.1877 -2.0461 -2.0423 -1.9059 -1.8940 -1.1421 -1.1340 -1.1277 -1.1170 -0.7948 -0.7900 -0.7868 -0.7789 -0.5645 -0.5616 -0.5295 -0.5211 -0.3885 -0.3839 -0.3543 -0.3528 -0.0074 -0.0063 0.0058 0.0079 0.3218 0.3238 0.3563 0.3601 0.5591 0.5620 0.6036 0.6058 0.8334 0.8361 0.8919 0.8961 1.0284 1.0305 1.0365 1.0377 1.5229 1.5249 1.5862 1.5867 6.5853 6.5894 6.6521 6.6604 7.0336 7.0763 7.1325 7.1538 7.3389 7.3574 7.3876 7.4450 7.7235 7.7376 7.7486 7.7696 8.7305 8.7483 8.9150 8.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1700-0.0000 ( 10224 PWs) bands (ev): -19.1009 -19.1006 -19.0207 -19.0204 -18.9426 -18.9424 -18.8838 -18.8833 -17.1882 -17.1876 -17.1417 -17.1408 -17.1136 -17.1121 -17.0925 -17.0920 -16.5556 -16.5552 -16.5292 -16.5279 -16.2147 -16.2135 -16.1976 -16.1974 -9.4741 -9.4736 -9.3657 -9.3644 -8.9756 -8.9753 -8.8922 -8.8914 -5.7709 -5.7611 -5.7325 -5.7202 -5.5718 -5.5622 -5.4741 -5.4699 -4.6376 -4.6307 -4.6151 -4.6113 -3.8879 -3.8760 -3.7879 -3.7630 -3.3824 -3.3589 -3.2225 -3.2120 -2.9395 -2.9343 -2.7702 -2.7630 -2.3006 -2.2793 -2.2007 -2.1705 -2.0972 -2.0904 -1.8857 -1.8680 -1.1346 -1.1067 -1.0634 -1.0425 -0.9175 -0.9042 -0.8855 -0.8812 -0.5369 -0.5352 -0.4693 -0.4676 -0.3688 -0.3628 -0.2834 -0.2711 -0.0552 -0.0550 0.0064 0.0071 0.2062 0.2100 0.3196 0.3216 0.5908 0.5947 0.6469 0.6538 0.7924 0.7980 0.8869 0.8928 1.0006 1.0041 1.0374 1.0394 1.4635 1.4709 1.5882 1.5938 6.4426 6.4512 6.5375 6.5520 7.1389 7.1721 7.2245 7.2616 7.3398 7.3602 7.5013 7.5461 7.5930 7.6319 7.7279 7.7773 8.7935 8.8026 9.1184 9.1572 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 = 0.4000 0.1700 0.1858 ( 10212 PWs) bands (ev): -19.0852 -19.0849 -19.0475 -19.0472 -18.9213 -18.9210 -18.8943 -18.8939 -17.1765 -17.1758 -17.1518 -17.1510 -17.1105 -17.1093 -17.0993 -17.0983 -16.5477 -16.5471 -16.5342 -16.5331 -16.2109 -16.2099 -16.2019 -16.2015 -9.4491 -9.4488 -9.3953 -9.3945 -8.9536 -8.9528 -8.9122 -8.9113 -5.7695 -5.7640 -5.7343 -5.7271 -5.5448 -5.5356 -5.4964 -5.4902 -4.6370 -4.6323 -4.6163 -4.6126 -3.8519 -3.8472 -3.7972 -3.7820 -3.2922 -3.2725 -3.1487 -3.1387 -3.0599 -3.0553 -2.9142 -2.9050 -2.2531 -2.2295 -2.1996 -2.1673 -2.0338 -2.0218 -1.9193 -1.9071 -1.1422 -1.1279 -1.1109 -1.1003 -0.8897 -0.8790 -0.8507 -0.8481 -0.5312 -0.5289 -0.4853 -0.4842 -0.3544 -0.3473 -0.2870 -0.2802 -0.0208 -0.0196 0.0181 0.0195 0.2197 0.2228 0.2860 0.2888 0.5998 0.6022 0.6257 0.6280 0.8330 0.8360 0.8791 0.8839 1.0238 1.0279 1.0501 1.0517 1.4560 1.4602 1.5262 1.5306 6.5837 6.5940 6.6741 6.6887 6.9727 7.0055 7.0579 7.0872 7.3803 7.4063 7.4561 7.4901 7.6556 7.6798 7.7130 7.7484 8.8670 8.8756 9.0446 9.0471 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 = 0.4000 0.3401-0.0000 ( 10188 PWs) bands (ev): -19.0399 -19.0394 -18.9921 -18.9919 -18.9698 -18.9698 -18.9393 -18.9386 -17.1902 -17.1897 -17.1651 -17.1650 -17.1193 -17.1187 -17.1078 -17.1072 -16.4508 -16.4504 -16.4249 -16.4231 -16.3112 -16.3097 -16.2931 -16.2922 -9.2957 -9.2952 -9.2402 -9.2393 -9.0904 -9.0899 -9.0667 -9.0662 -5.7391 -5.7276 -5.6761 -5.6685 -5.6604 -5.6504 -5.5670 -5.5600 -4.3877 -4.3714 -4.3267 -4.3157 -4.0876 -4.0808 -4.0072 -3.9932 -3.3313 -3.3177 -3.2430 -3.2319 -2.8546 -2.8471 -2.7989 -2.7916 -2.3207 -2.3023 -2.2454 -2.2230 -1.9482 -1.9456 -1.8754 -1.8685 -1.1762 -1.1575 -1.1052 -1.0952 -0.9604 -0.9590 -0.9155 -0.9029 -0.4995 -0.4964 -0.4737 -0.4711 -0.3177 -0.3141 -0.2205 -0.2155 -0.0698 -0.0689 -0.0082 -0.0033 0.1273 0.1279 0.1950 0.2008 0.7111 0.7130 0.7360 0.7416 0.7823 0.7849 0.8137 0.8175 0.9774 0.9833 1.0184 1.0201 1.3966 1.4001 1.4638 1.4712 6.4528 6.4580 6.5163 6.5262 7.1564 7.1698 7.2383 7.2478 7.3175 7.3760 7.4332 7.5009 7.5700 7.6234 7.6568 7.7223 9.1041 9.1117 9.2577 9.2929 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 = 0.4000 0.3401 0.1858 ( 10205 PWs) bands (ev): -19.0302 -19.0298 -19.0081 -19.0077 -18.9583 -18.9581 -18.9448 -18.9442 -17.1755 -17.1749 -17.1571 -17.1564 -17.1327 -17.1319 -17.1211 -17.1205 -16.4408 -16.4401 -16.4272 -16.4258 -16.3088 -16.3076 -16.2989 -16.2981 -9.2818 -9.2814 -9.2539 -9.2532 -9.0859 -9.0854 -9.0737 -9.0732 -5.7282 -5.7186 -5.6948 -5.6841 -5.6351 -5.6230 -5.5887 -5.5804 -4.3753 -4.3625 -4.3384 -4.3279 -4.0713 -4.0620 -4.0248 -4.0125 -3.2275 -3.2180 -3.1558 -3.1439 -2.9837 -2.9753 -2.9236 -2.9177 -2.2477 -2.2249 -2.1948 -2.1654 -1.9828 -1.9723 -1.9236 -1.9173 -1.1671 -1.1555 -1.1269 -1.1205 -0.9812 -0.9733 -0.9479 -0.9383 -0.4331 -0.4311 -0.3776 -0.3750 -0.3390 -0.3358 -0.2384 -0.2349 -0.0433 -0.0402 0.0099 0.0133 0.0868 0.0883 0.1431 0.1478 0.7010 0.7025 0.7110 0.7132 0.8058 0.8089 0.8155 0.8187 1.0595 1.0676 1.1030 1.1049 1.3322 1.3334 1.3816 1.3893 6.5987 6.6071 6.6582 6.6701 6.9697 6.9813 7.0310 7.0461 7.3777 7.4175 7.4534 7.5012 7.5995 7.6364 7.6604 7.7055 9.1504 9.1604 9.2406 9.2816 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 2.1500 ev ! total energy = -481.17941554 Ry Harris-Foulkes estimate = -481.17941554 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.24325103 Ry hartree contribution = 167.62746424 Ry xc contribution = -121.12849085 Ry ewald contribution = -289.43513790 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file H2SeO3.save init_run : 8.68s CPU 4.63s WALL ( 1 calls) electrons : 325.04s CPU 204.91s WALL ( 1 calls) Called by init_run: wfcinit : 7.65s CPU 4.01s WALL ( 1 calls) potinit : 0.40s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 272.06s CPU 176.73s WALL ( 18 calls) sum_band : 50.75s CPU 26.78s WALL ( 18 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 19 calls) v_h : 0.03s CPU 0.01s WALL ( 19 calls) v_xc : 0.30s CPU 0.16s WALL ( 19 calls) newd : 1.33s CPU 0.90s WALL ( 19 calls) mix_rho : 0.31s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.43s WALL ( 666 calls) cegterg : 265.76s CPU 173.44s WALL ( 324 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.01s WALL ( 324 calls) addusdens : 0.98s CPU 0.65s WALL ( 18 calls) Called by *egterg: h_psi : 186.98s CPU 110.39s WALL ( 1174 calls) s_psi : 12.52s CPU 7.91s WALL ( 1174 calls) g_psi : 0.38s CPU 0.25s WALL ( 832 calls) cdiaghg : 36.96s CPU 33.14s WALL ( 1156 calls) cegterg:over : 9.43s CPU 8.30s WALL ( 832 calls) cegterg:upda : 10.66s CPU 7.19s WALL ( 832 calls) cegterg:last : 2.40s CPU 2.45s WALL ( 324 calls) cdiaghg:chol : 2.18s CPU 2.03s WALL ( 1156 calls) cdiaghg:inve : 1.59s CPU 1.54s WALL ( 1156 calls) cdiaghg:para : 2.82s CPU 2.69s WALL ( 2312 calls) Called by h_psi: h_psi:vloc : 156.40s CPU 92.12s WALL ( 1174 calls) h_psi:vnl : 29.95s CPU 17.90s WALL ( 1174 calls) add_vuspsi : 14.42s CPU 8.60s WALL ( 1174 calls) General routines calbec : 22.98s CPU 13.06s WALL ( 1498 calls) fft : 0.63s CPU 0.34s WALL ( 573 calls) ffts : 0.11s CPU 0.06s WALL ( 148 calls) fftw : 181.15s CPU 104.40s WALL ( 510240 calls) interpolate : 0.27s CPU 0.14s WALL ( 148 calls) Parallel routines fft_scatter : 66.21s CPU 39.33s WALL ( 510961 calls) PWSCF : 5m38.19s CPU 3m37.03s WALL This run was terminated on: 0:38:54 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=