Program PWSCF v.5.4.0 starts on 20Mar2017 at 18: 6:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 31 8 2759 1250 181 Max 53 32 9 2766 1270 189 Sum 3807 2247 627 198983 90775 13323 bravais-lattice index = 14 lattice parameter (alat) = 10.8886 a.u. unit-cell volume = 2018.9864 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 48.0000 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)= 10.888601 celldm(2)= 1.245054 celldm(3)= 1.317945 celldm(4)= 0.302703 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 1.245054 0.000000 ) a(3) = ( 0.000000 0.398945 1.256114 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.803178 -0.255092 ) b(3) = ( 0.000000 0.000000 0.796106 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Sn 14.00 118.71000 Sn( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.2653687), wk = 0.0555556 k( 3) = ( 0.0000000 0.2677260 -0.0850306), wk = 0.0555556 k( 4) = ( 0.0000000 0.2677260 0.1803382), wk = 0.0555556 k( 5) = ( 0.0000000 0.2677260 -0.3503993), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2653687), wk = 0.1111111 k( 8) = ( 0.2500000 0.2677260 -0.0850306), wk = 0.1111111 k( 9) = ( 0.2500000 0.2677260 0.1803382), wk = 0.1111111 k( 10) = ( 0.2500000 0.2677260 -0.3503993), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2653687), wk = 0.0555556 k( 13) = ( -0.5000000 0.2677260 -0.0850306), wk = 0.0555556 k( 14) = ( -0.5000000 0.2677260 0.1803382), wk = 0.0555556 k( 15) = ( -0.5000000 0.2677260 -0.3503993), 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 = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 198983 G-vectors FFT dimensions: ( 64, 80, 90) Smooth grid: 90775 G-vectors FFT dimensions: ( 50, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 334, 154) NL pseudopotentials 0.83 Mb ( 167, 326) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 2765) G-vector shells 0.02 Mb ( 2737) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 334, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.53 Mb ( 326, 2, 154) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.96150, renormalised to 128.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 28.2 secs total energy = -1038.76680197 Ry Harris-Foulkes estimate = -1043.07166238 Ry estimated scf accuracy < 5.53648512 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 4.5 total cpu time spent up to now is 48.5 secs total energy = -1037.03824926 Ry Harris-Foulkes estimate = -1045.55957849 Ry estimated scf accuracy < 23.67730399 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 3.9 total cpu time spent up to now is 66.5 secs total energy = -1041.71770505 Ry Harris-Foulkes estimate = -1042.03010474 Ry estimated scf accuracy < 0.93835972 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 78.0 secs total energy = -1041.72253864 Ry Harris-Foulkes estimate = -1041.79315075 Ry estimated scf accuracy < 0.21767768 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 5.5 total cpu time spent up to now is 98.2 secs total energy = -1041.78681210 Ry Harris-Foulkes estimate = -1041.80215584 Ry estimated scf accuracy < 0.04072929 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.3 total cpu time spent up to now is 111.2 secs total energy = -1041.79122552 Ry Harris-Foulkes estimate = -1041.79308083 Ry estimated scf accuracy < 0.00396864 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 6.5 total cpu time spent up to now is 133.4 secs total energy = -1041.79233948 Ry Harris-Foulkes estimate = -1041.79289472 Ry estimated scf accuracy < 0.00137113 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.9 total cpu time spent up to now is 147.7 secs total energy = -1041.79255850 Ry Harris-Foulkes estimate = -1041.79266972 Ry estimated scf accuracy < 0.00030297 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 3.0 total cpu time spent up to now is 160.5 secs total energy = -1041.79259962 Ry Harris-Foulkes estimate = -1041.79260736 Ry estimated scf accuracy < 0.00002335 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.0 total cpu time spent up to now is 177.5 secs total energy = -1041.79261162 Ry Harris-Foulkes estimate = -1041.79261393 Ry estimated scf accuracy < 0.00000631 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.7 total cpu time spent up to now is 189.6 secs total energy = -1041.79261207 Ry Harris-Foulkes estimate = -1041.79261238 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 207.0 secs total energy = -1041.79261262 Ry Harris-Foulkes estimate = -1041.79261290 Ry estimated scf accuracy < 0.00000105 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 217.5 secs total energy = -1041.79261254 Ry Harris-Foulkes estimate = -1041.79261267 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 232.5 secs total energy = -1041.79261267 Ry Harris-Foulkes estimate = -1041.79261270 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 243.1 secs total energy = -1041.79261267 Ry Harris-Foulkes estimate = -1041.79261268 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.8 total cpu time spent up to now is 259.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11315 PWs) bands (ev): -19.6889 -19.6889 -19.6403 -19.6403 -15.2074 -15.2074 -15.1854 -15.1854 -14.7871 -14.7871 -14.7781 -14.7781 -14.7177 -14.7177 -14.7157 -14.7157 -14.5110 -14.5110 -14.5061 -14.5061 -14.1931 -14.1931 -14.1871 -14.1871 -13.7978 -13.7978 -13.7937 -13.7937 -13.7741 -13.7741 -13.7701 -13.7701 -13.5699 -13.5699 -13.5634 -13.5634 -13.5060 -13.5060 -13.4975 -13.4975 -13.3726 -13.3726 -13.3700 -13.3700 -13.2726 -13.2726 -13.2561 -13.2561 -12.0997 -12.0997 -12.0765 -12.0765 -11.0792 -11.0792 -11.0776 -11.0776 -10.1705 -10.1705 -10.0328 -10.0328 -6.3025 -6.3025 -6.2570 -6.2570 -4.4413 -4.4413 -4.3451 -4.3451 -4.3260 -4.3260 -4.2289 -4.2289 -1.1942 -1.1942 -1.1770 -1.1770 -0.6699 -0.6699 -0.3662 -0.3662 0.3372 0.3372 0.6400 0.6400 0.6684 0.6684 1.5891 1.5891 2.5150 2.5150 2.5688 2.5688 2.6772 2.6772 2.8136 2.8136 2.9195 2.9195 2.9880 2.9880 3.0898 3.0898 3.6383 3.6383 3.7887 3.7887 3.8371 3.8371 4.0120 4.0120 4.3935 4.3935 4.4580 4.4580 4.5299 4.5299 4.5681 4.5681 4.8534 4.8534 4.9635 4.9635 5.2378 5.2378 5.4610 5.4610 6.4692 6.4692 8.6167 8.6167 9.1140 9.1140 9.8091 9.8091 10.1703 10.1703 10.4943 10.4943 10.7298 10.7298 11.1336 11.1336 11.3814 11.3814 11.5921 11.5921 11.8474 11.8474 12.0544 12.0544 12.3505 12.3505 12.5311 12.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2654 ( 11308 PWs) bands (ev): -19.6887 -19.6887 -19.6402 -19.6402 -15.2051 -15.2051 -15.1852 -15.1852 -14.7874 -14.7873 -14.7777 -14.7776 -14.7203 -14.7193 -14.7151 -14.7142 -14.5109 -14.5106 -14.5065 -14.5064 -14.1930 -14.1927 -14.1884 -14.1882 -13.7997 -13.7978 -13.7939 -13.7917 -13.7747 -13.7730 -13.7723 -13.7704 -13.5704 -13.5701 -13.5635 -13.5632 -13.5067 -13.5061 -13.4974 -13.4968 -13.3735 -13.3722 -13.3703 -13.3689 -13.2757 -13.2748 -13.2577 -13.2570 -12.1378 -12.1377 -12.0385 -12.0384 -11.1013 -11.1005 -11.0531 -11.0523 -10.1515 -10.1507 -10.0524 -10.0516 -6.2994 -6.2990 -6.2557 -6.2552 -4.4303 -4.4296 -4.3468 -4.3450 -4.3243 -4.3227 -4.2231 -4.2220 -1.2955 -1.2944 -1.0455 -1.0440 -0.5947 -0.5928 -0.3628 -0.3612 0.2072 0.2103 0.4354 0.4387 0.8510 0.8514 1.4025 1.4044 2.3008 2.3045 2.5854 2.6047 2.7318 2.7600 2.9085 2.9240 2.9769 3.0269 3.0731 3.1067 3.1783 3.2214 3.4749 3.4951 3.7504 3.7593 3.8280 3.8363 3.9977 3.9980 4.3742 4.3763 4.4474 4.4537 4.5044 4.5155 4.8166 4.8213 4.9568 4.9624 5.0436 5.0641 5.1452 5.1484 5.4985 5.5012 6.4366 6.4409 8.6107 8.6245 8.7069 8.7128 9.5159 9.5366 9.7312 9.7616 10.3308 10.3445 11.0823 11.0921 11.2648 11.2773 11.5325 11.5348 11.6218 11.6266 11.7845 11.7902 11.9919 11.9961 12.2280 12.2469 12.7569 12.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.0850 ( 11313 PWs) bands (ev): -19.6837 -19.6837 -19.6452 -19.6452 -15.2034 -15.2033 -15.1851 -15.1850 -14.7866 -14.7865 -14.7790 -14.7787 -14.7187 -14.7180 -14.7164 -14.7158 -14.5106 -14.5103 -14.5067 -14.5065 -14.1959 -14.1957 -14.1903 -14.1899 -13.7987 -13.7968 -13.7951 -13.7933 -13.7765 -13.7751 -13.7701 -13.7685 -13.5706 -13.5703 -13.5630 -13.5628 -13.5051 -13.5034 -13.5005 -13.4986 -13.3736 -13.3722 -13.3705 -13.3692 -13.2759 -13.2747 -13.2652 -13.2642 -12.0975 -12.0974 -12.0752 -12.0751 -11.0778 -11.0769 -11.0566 -11.0556 -10.1628 -10.1624 -10.0408 -10.0406 -6.3066 -6.3026 -6.2620 -6.2583 -4.4416 -4.4402 -4.3424 -4.3362 -4.3252 -4.3151 -4.2461 -4.2372 -1.1644 -1.1640 -1.1078 -1.1053 -0.7543 -0.7486 -0.5718 -0.5671 0.4549 0.4572 0.5418 0.5427 0.8164 0.8203 1.3760 1.3776 2.5823 2.5903 2.6787 2.6830 2.7131 2.7645 2.7993 2.8544 2.9154 2.9253 3.0844 3.0906 3.1895 3.2062 3.5812 3.5819 3.7626 3.7712 3.8082 3.8293 3.9603 3.9700 4.2100 4.2290 4.3404 4.3714 4.4639 4.4742 4.7839 4.7923 4.8287 4.8356 4.9641 4.9710 5.2183 5.2237 5.7154 5.7177 6.2445 6.2491 8.8546 8.8633 9.2312 9.2525 9.6250 9.6527 10.0065 10.0522 10.5009 10.5060 10.7423 10.7503 11.1493 11.1520 11.2931 11.3114 11.4736 11.4841 12.1200 12.1607 12.2294 12.2840 12.6014 12.6594 12.7218 12.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 0.1803 ( 11328 PWs) bands (ev): -19.6836 -19.6836 -19.6452 -19.6452 -15.2014 -15.2013 -15.1849 -15.1848 -14.7868 -14.7867 -14.7788 -14.7786 -14.7212 -14.7201 -14.7151 -14.7143 -14.5108 -14.5106 -14.5065 -14.5064 -14.1960 -14.1956 -14.1917 -14.1913 -13.7979 -13.7964 -13.7958 -13.7941 -13.7751 -13.7733 -13.7721 -13.7702 -13.5710 -13.5707 -13.5629 -13.5626 -13.5050 -13.5042 -13.4997 -13.4991 -13.3734 -13.3733 -13.3704 -13.3700 -13.2825 -13.2823 -13.2589 -13.2583 -12.1337 -12.1336 -12.0399 -12.0399 -11.0873 -11.0859 -11.0452 -11.0440 -10.1577 -10.1573 -10.0454 -10.0448 -6.3045 -6.3006 -6.2601 -6.2567 -4.4336 -4.4325 -4.3435 -4.3372 -4.3245 -4.3158 -4.2392 -4.2302 -1.2534 -1.2508 -1.0295 -1.0282 -0.6949 -0.6896 -0.5454 -0.5435 0.3060 0.3098 0.5318 0.5324 0.8511 0.8522 1.4077 1.4106 2.5275 2.5340 2.5921 2.6470 2.7237 2.7539 2.7785 2.8222 2.9344 2.9499 3.1467 3.1524 3.2554 3.2673 3.5226 3.5287 3.7642 3.7754 3.8027 3.8096 3.9490 3.9616 4.1999 4.2201 4.3139 4.3383 4.4535 4.4626 4.7901 4.7970 4.9301 4.9580 4.9784 4.9969 5.1751 5.1775 5.7089 5.7115 6.3680 6.3688 8.7837 8.7933 9.2087 9.2294 9.4345 9.4958 9.6985 9.7904 10.3560 10.3653 10.7490 10.7678 11.0742 11.0791 11.4171 11.4338 11.6670 11.6809 12.0920 12.1123 12.4117 12.4597 12.5520 12.5866 12.7043 12.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.3504 ( 11338 PWs) bands (ev): -19.6835 -19.6835 -19.6452 -19.6452 -15.2013 -15.2012 -15.1849 -15.1848 -14.7868 -14.7867 -14.7788 -14.7784 -14.7208 -14.7200 -14.7155 -14.7145 -14.5106 -14.5102 -14.5067 -14.5066 -14.1960 -14.1956 -14.1916 -14.1910 -13.7988 -13.7976 -13.7943 -13.7933 -13.7757 -13.7750 -13.7707 -13.7700 -13.5710 -13.5707 -13.5629 -13.5626 -13.5057 -13.5043 -13.4999 -13.4980 -13.3739 -13.3723 -13.3710 -13.3689 -13.2814 -13.2803 -13.2624 -13.2611 -12.1360 -12.1359 -12.0373 -12.0372 -11.0775 -11.0765 -11.0538 -11.0532 -10.1497 -10.1490 -10.0537 -10.0532 -6.3043 -6.2998 -6.2602 -6.2565 -4.4330 -4.4309 -4.3442 -4.3337 -4.3249 -4.3149 -4.2392 -4.2305 -1.2419 -1.2400 -1.0385 -1.0379 -0.6975 -0.6954 -0.4900 -0.4839 0.2048 0.2053 0.5525 0.5556 0.8049 0.8054 1.4140 1.4190 2.5135 2.5267 2.5680 2.6203 2.7192 2.7258 2.8513 2.8771 2.9836 2.9986 3.1826 3.1985 3.2299 3.2660 3.4562 3.4734 3.7763 3.7791 3.8196 3.8373 3.9596 3.9709 4.2008 4.2209 4.3272 4.3536 4.4278 4.4472 4.8048 4.8073 4.9463 4.9623 5.0143 5.0198 5.2720 5.2748 5.7145 5.7160 6.2434 6.2440 8.8252 8.8315 9.1029 9.1177 9.4293 9.5329 9.5964 9.7256 10.4793 10.4936 10.5090 10.5181 10.9370 10.9400 11.5604 11.5687 12.0300 12.0762 12.1971 12.2204 12.2789 12.3505 12.5579 12.5875 12.6932 12.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 11332 PWs) bands (ev): -19.6808 -19.6808 -19.6464 -19.6464 -15.2050 -15.2050 -15.1895 -15.1895 -14.7829 -14.7826 -14.7600 -14.7593 -14.7310 -14.7307 -14.6972 -14.6960 -14.5307 -14.5301 -14.5191 -14.5187 -14.1934 -14.1932 -14.1890 -14.1889 -13.7960 -13.7955 -13.7934 -13.7907 -13.7759 -13.7756 -13.7616 -13.7586 -13.5760 -13.5754 -13.5643 -13.5639 -13.5426 -13.5426 -13.5365 -13.5356 -13.3708 -13.3699 -13.3684 -13.3679 -13.2469 -13.2461 -13.2334 -13.2332 -12.0828 -12.0823 -12.0700 -12.0696 -10.9635 -10.9617 -10.9591 -10.9583 -10.3106 -10.3092 -10.2140 -10.2129 -6.2943 -6.2905 -6.2488 -6.2474 -4.4277 -4.4119 -4.3416 -4.3257 -4.3184 -4.3054 -4.2429 -4.2332 -1.0083 -1.0070 -0.9850 -0.9812 -0.5985 -0.5960 -0.3522 -0.3496 0.3619 0.3658 0.5711 0.5746 0.6961 0.6974 1.3641 1.3674 2.5285 2.5382 2.6224 2.6270 2.6442 2.6544 2.7358 2.7557 2.7889 2.7948 3.1014 3.1085 3.2639 3.2690 3.4530 3.4536 3.6732 3.6734 3.8486 3.8556 4.0341 4.0359 4.1011 4.1025 4.3490 4.3519 4.4205 4.4221 4.6257 4.6265 4.7031 4.7082 4.8901 4.8937 5.3836 5.3840 5.3968 5.3987 6.2697 6.2721 8.6083 8.6136 9.3035 9.3120 9.5902 9.5996 10.0374 10.0462 11.0476 11.0666 11.3093 11.3149 11.4183 11.4256 11.5000 11.5208 11.8402 11.8525 12.0624 12.0728 12.2371 12.2608 12.3510 12.3563 12.4678 12.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2654 ( 11325 PWs) bands (ev): -19.6807 -19.6807 -19.6463 -19.6463 -15.2030 -15.2030 -15.1890 -15.1889 -14.7832 -14.7830 -14.7591 -14.7583 -14.7312 -14.7310 -14.6979 -14.6973 -14.5305 -14.5302 -14.5192 -14.5190 -14.1936 -14.1931 -14.1902 -14.1899 -13.7971 -13.7954 -13.7927 -13.7908 -13.7763 -13.7753 -13.7620 -13.7604 -13.5761 -13.5754 -13.5646 -13.5643 -13.5438 -13.5430 -13.5364 -13.5348 -13.3708 -13.3702 -13.3681 -13.3676 -13.2487 -13.2481 -13.2349 -13.2346 -12.1103 -12.1094 -12.0418 -12.0416 -10.9787 -10.9777 -10.9415 -10.9398 -10.2986 -10.2972 -10.2268 -10.2256 -6.2906 -6.2861 -6.2468 -6.2443 -4.4151 -4.3974 -4.3402 -4.3227 -4.3165 -4.3016 -4.2360 -4.2280 -1.0942 -1.0932 -0.8676 -0.8630 -0.5416 -0.5376 -0.3447 -0.3432 0.2611 0.2651 0.3684 0.3686 0.8292 0.8323 1.2509 1.2529 2.4260 2.4302 2.5740 2.5830 2.6860 2.6931 2.8111 2.8209 2.9120 2.9188 3.1801 3.1912 3.2198 3.2515 3.3939 3.4181 3.5984 3.6022 3.8955 3.9034 4.0689 4.0735 4.0983 4.1008 4.3228 4.3289 4.4158 4.4197 4.6144 4.6185 4.6861 4.6924 5.1736 5.1789 5.3022 5.3043 5.5378 5.5404 6.2453 6.2478 8.4717 8.4771 9.0600 9.0699 9.4223 9.4317 9.6276 9.6339 11.0507 11.0579 11.2979 11.3149 11.5441 11.5576 11.6568 11.6733 11.8625 11.8739 12.1596 12.1826 12.2452 12.2738 12.3883 12.3978 12.7233 12.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.0850 ( 11357 PWs) bands (ev): -19.6771 -19.6771 -19.6498 -19.6498 -15.2016 -15.2015 -15.1887 -15.1886 -14.7828 -14.7826 -14.7607 -14.7599 -14.7309 -14.7307 -14.6980 -14.6971 -14.5305 -14.5301 -14.5194 -14.5191 -14.1962 -14.1960 -14.1923 -14.1918 -13.7968 -13.7955 -13.7930 -13.7911 -13.7763 -13.7760 -13.7619 -13.7592 -13.5761 -13.5757 -13.5647 -13.5637 -13.5431 -13.5427 -13.5370 -13.5358 -13.3710 -13.3702 -13.3682 -13.3675 -13.2492 -13.2485 -13.2416 -13.2410 -12.0793 -12.0788 -12.0681 -12.0677 -10.9618 -10.9608 -10.9394 -10.9385 -10.3023 -10.3009 -10.2210 -10.2194 -6.2986 -6.2912 -6.2565 -6.2476 -4.4247 -4.4039 -4.3471 -4.3311 -4.3114 -4.2946 -4.2584 -4.2463 -0.9732 -0.9711 -0.9303 -0.9284 -0.6563 -0.6505 -0.5146 -0.5089 0.4252 0.4292 0.5883 0.5951 0.7388 0.7437 1.2561 1.2584 2.3648 2.3747 2.6068 2.6178 2.7108 2.7149 2.8822 2.8972 3.0086 3.0154 3.0895 3.1019 3.2624 3.2730 3.3698 3.3784 3.6358 3.6422 3.8382 3.8434 3.9936 4.0002 4.1707 4.1756 4.2920 4.2991 4.3706 4.3763 4.5624 4.5642 4.6594 4.6666 5.0313 5.0334 5.3220 5.3248 5.6198 5.6233 6.0778 6.0807 8.8851 8.8924 9.5212 9.5311 9.9927 10.0225 10.2961 10.3310 10.7918 10.8088 11.0792 11.1102 11.1682 11.1989 11.2310 11.2462 11.6044 11.6270 11.9399 11.9605 12.0956 12.1258 12.4403 12.4453 12.5980 12.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 0.1803 ( 11340 PWs) bands (ev): -19.6769 -19.6769 -19.6498 -19.6498 -15.1998 -15.1997 -15.1882 -15.1881 -14.7832 -14.7831 -14.7600 -14.7592 -14.7316 -14.7309 -14.6987 -14.6981 -14.5304 -14.5301 -14.5193 -14.5191 -14.1965 -14.1963 -14.1935 -14.1931 -13.7961 -13.7952 -13.7934 -13.7918 -13.7765 -13.7753 -13.7622 -13.7606 -13.5762 -13.5758 -13.5645 -13.5640 -13.5436 -13.5429 -13.5374 -13.5353 -13.3711 -13.3700 -13.3687 -13.3678 -13.2552 -13.2545 -13.2369 -13.2364 -12.1056 -12.1048 -12.0419 -12.0417 -10.9670 -10.9656 -10.9330 -10.9313 -10.3012 -10.3000 -10.2224 -10.2210 -6.2962 -6.2880 -6.2548 -6.2446 -4.4166 -4.3940 -4.3451 -4.3316 -4.3088 -4.2945 -4.2516 -4.2392 -1.0592 -1.0564 -0.8861 -0.8819 -0.5815 -0.5772 -0.4882 -0.4840 0.2749 0.2800 0.5687 0.5720 0.8100 0.8150 1.2872 1.2884 2.3484 2.3605 2.5448 2.5566 2.7090 2.7155 2.9005 2.9122 3.0066 3.0223 3.1098 3.1222 3.2583 3.2927 3.3222 3.3574 3.5559 3.5612 3.8642 3.8714 4.0488 4.0591 4.1938 4.2008 4.2811 4.2866 4.3341 4.3389 4.5459 4.5506 4.6540 4.6604 5.0783 5.0812 5.2305 5.2330 5.7186 5.7196 6.1482 6.1489 8.8814 8.8931 9.4601 9.4695 9.7953 9.8050 10.3101 10.3336 10.5638 10.5918 10.9127 10.9260 11.1406 11.1545 11.4225 11.4337 11.7006 11.7070 12.1729 12.1894 12.2665 12.3169 12.3614 12.3954 12.6182 12.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.3504 ( 11355 PWs) bands (ev): -19.6769 -19.6769 -19.6498 -19.6498 -15.1997 -15.1996 -15.1882 -15.1880 -14.7831 -14.7830 -14.7600 -14.7591 -14.7314 -14.7309 -14.6987 -14.6983 -14.5304 -14.5302 -14.5194 -14.5192 -14.1966 -14.1963 -14.1933 -14.1928 -13.7969 -13.7955 -13.7925 -13.7918 -13.7766 -13.7755 -13.7622 -13.7608 -13.5763 -13.5758 -13.5647 -13.5640 -13.5441 -13.5432 -13.5371 -13.5350 -13.3710 -13.3702 -13.3684 -13.3675 -13.2535 -13.2528 -13.2398 -13.2391 -12.1072 -12.1065 -12.0399 -12.0398 -10.9578 -10.9565 -10.9415 -10.9401 -10.2952 -10.2939 -10.2286 -10.2272 -6.2957 -6.2877 -6.2543 -6.2448 -4.4146 -4.3924 -4.3443 -4.3305 -4.3087 -4.2943 -4.2511 -4.2392 -1.0414 -1.0387 -0.8795 -0.8766 -0.6159 -0.6114 -0.4428 -0.4390 0.2521 0.2536 0.4923 0.4971 0.8116 0.8128 1.2851 1.2889 2.3781 2.3783 2.5413 2.5602 2.6752 2.6846 2.8682 2.8874 3.0418 3.0607 3.1656 3.1750 3.2354 3.2457 3.3820 3.3916 3.5634 3.5657 3.8486 3.8574 4.0502 4.0590 4.1901 4.1988 4.2621 4.2688 4.3554 4.3598 4.5494 4.5535 4.6496 4.6578 5.1500 5.1510 5.3332 5.3366 5.7069 5.7103 6.0610 6.0620 8.8123 8.8203 9.3839 9.4123 9.6855 9.7095 10.1653 10.1793 10.6665 10.6738 10.9004 10.9273 11.1279 11.1379 11.6492 11.6592 11.9122 11.9282 12.0003 12.0177 12.2345 12.2656 12.4641 12.4899 12.6381 12.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 11356 PWs) bands (ev): -19.6626 -19.6626 -19.6626 -19.6626 -15.1981 -15.1981 -15.1981 -15.1981 -14.7672 -14.7672 -14.7662 -14.7662 -14.7021 -14.7021 -14.7011 -14.7011 -14.5431 -14.5431 -14.5430 -14.5430 -14.1923 -14.1923 -14.1920 -14.1920 -13.7936 -13.7936 -13.7918 -13.7918 -13.7633 -13.7633 -13.7615 -13.7615 -13.5831 -13.5831 -13.5831 -13.5831 -13.5611 -13.5611 -13.5609 -13.5609 -13.3682 -13.3682 -13.3681 -13.3681 -13.2213 -13.2213 -13.2209 -13.2209 -12.0657 -12.0657 -12.0657 -12.0657 -10.7093 -10.7093 -10.7052 -10.7052 -10.5578 -10.5578 -10.5526 -10.5526 -6.2627 -6.2627 -6.2593 -6.2593 -4.3705 -4.3705 -4.3528 -4.3528 -4.2800 -4.2800 -4.2641 -4.2641 -0.7926 -0.7926 -0.7874 -0.7874 -0.3903 -0.3903 -0.3887 -0.3887 0.3761 0.3761 0.3824 0.3824 0.9433 0.9433 0.9453 0.9453 2.5427 2.5427 2.5464 2.5464 2.7764 2.7764 2.7780 2.7780 2.9473 2.9473 2.9551 2.9551 3.3567 3.3567 3.3572 3.3572 3.6073 3.6073 3.6078 3.6078 3.9528 3.9528 3.9557 3.9557 4.3371 4.3371 4.3514 4.3514 4.4874 4.4874 4.5033 4.5033 5.1780 5.1780 5.1787 5.1787 5.7976 5.7976 5.7991 5.7991 8.7219 8.7219 8.7289 8.7289 10.4670 10.4670 10.4703 10.4703 11.3326 11.3326 11.3430 11.3430 11.6880 11.6880 11.7384 11.7384 11.8290 11.8290 11.8419 11.8419 12.4054 12.4055 12.4315 12.4315 12.5492 12.5493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2654 ( 11364 PWs) bands (ev): -19.6625 -19.6625 -19.6625 -19.6625 -15.1969 -15.1969 -15.1968 -15.1968 -14.7666 -14.7666 -14.7659 -14.7659 -14.7028 -14.7028 -14.7021 -14.7021 -14.5433 -14.5433 -14.5430 -14.5430 -14.1931 -14.1931 -14.1925 -14.1925 -13.7933 -13.7933 -13.7922 -13.7922 -13.7636 -13.7636 -13.7625 -13.7625 -13.5837 -13.5837 -13.5831 -13.5831 -13.5616 -13.5616 -13.5607 -13.5607 -13.3682 -13.3682 -13.3680 -13.3680 -13.2228 -13.2228 -13.2223 -13.2223 -12.0650 -12.0650 -12.0645 -12.0645 -10.7100 -10.7100 -10.7056 -10.7056 -10.5573 -10.5573 -10.5522 -10.5522 -6.2593 -6.2593 -6.2545 -6.2545 -4.3600 -4.3600 -4.3402 -4.3402 -4.2762 -4.2762 -4.2613 -4.2613 -0.7614 -0.7614 -0.7563 -0.7563 -0.4102 -0.4102 -0.4054 -0.4054 0.2984 0.2984 0.3058 0.3058 0.9308 0.9308 0.9347 0.9347 2.5583 2.5583 2.5838 2.5838 2.6832 2.6832 2.7146 2.7146 3.0352 3.0352 3.0497 3.0497 3.3351 3.3351 3.3459 3.3459 3.5391 3.5391 3.5459 3.5459 4.0252 4.0252 4.0307 4.0307 4.3032 4.3032 4.3202 4.3202 4.4815 4.4815 4.4969 4.4969 5.3686 5.3686 5.3859 5.3859 5.7571 5.7571 5.7667 5.7667 8.5273 8.5273 8.5341 8.5341 10.1933 10.1933 10.2011 10.2011 11.2585 11.2585 11.2689 11.2689 11.7286 11.7286 11.7408 11.7408 11.9991 11.9991 12.0146 12.0146 12.6844 12.6844 12.7096 12.7096 13.0300 13.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.0850 ( 11354 PWs) bands (ev): -19.6624 -19.6624 -19.6624 -19.6624 -15.1960 -15.1960 -15.1959 -15.1959 -14.7670 -14.7670 -14.7662 -14.7662 -14.7031 -14.7031 -14.7022 -14.7022 -14.5434 -14.5434 -14.5431 -14.5431 -14.1954 -14.1954 -14.1949 -14.1949 -13.7938 -13.7938 -13.7922 -13.7922 -13.7635 -13.7635 -13.7622 -13.7622 -13.5839 -13.5839 -13.5834 -13.5834 -13.5610 -13.5610 -13.5608 -13.5608 -13.3682 -13.3682 -13.3680 -13.3680 -13.2264 -13.2264 -13.2253 -13.2253 -12.0623 -12.0623 -12.0622 -12.0622 -10.6946 -10.6946 -10.6900 -10.6900 -10.5621 -10.5621 -10.5562 -10.5562 -6.2710 -6.2710 -6.2587 -6.2587 -4.3641 -4.3641 -4.3441 -4.3441 -4.2908 -4.2908 -4.2784 -4.2784 -0.8005 -0.8005 -0.7935 -0.7935 -0.3883 -0.3883 -0.3861 -0.3861 0.3806 0.3806 0.3874 0.3874 0.9204 0.9204 0.9262 0.9262 2.5238 2.5238 2.5313 2.5313 2.7326 2.7326 2.7458 2.7458 2.9050 2.9050 2.9244 2.9244 3.4152 3.4152 3.4207 3.4207 3.6785 3.6785 3.6914 3.6914 3.9400 3.9400 3.9585 3.9585 4.3102 4.3102 4.3266 4.3266 4.4153 4.4153 4.4330 4.4330 5.2963 5.2963 5.3083 5.3083 5.7036 5.7036 5.7177 5.7177 9.3230 9.3230 9.3379 9.3379 10.5088 10.5088 10.5244 10.5244 10.8160 10.8160 10.8573 10.8573 11.4141 11.4141 11.4613 11.4613 12.1026 12.1026 12.1229 12.1229 12.3513 12.3513 12.3882 12.3882 12.6842 12.6842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 0.1803 ( 11328 PWs) bands (ev): -19.6623 -19.6623 -19.6623 -19.6623 -15.1948 -15.1948 -15.1947 -15.1947 -14.7668 -14.7668 -14.7662 -14.7662 -14.7036 -14.7036 -14.7030 -14.7030 -14.5434 -14.5434 -14.5430 -14.5430 -14.1962 -14.1962 -14.1958 -14.1958 -13.7933 -13.7933 -13.7924 -13.7924 -13.7640 -13.7640 -13.7628 -13.7628 -13.5840 -13.5840 -13.5838 -13.5838 -13.5612 -13.5612 -13.5606 -13.5606 -13.3684 -13.3684 -13.3681 -13.3681 -13.2271 -13.2271 -13.2262 -13.2262 -12.0618 -12.0618 -12.0612 -12.0612 -10.6955 -10.6955 -10.6910 -10.6910 -10.5612 -10.5612 -10.5560 -10.5560 -6.2684 -6.2684 -6.2549 -6.2549 -4.3577 -4.3577 -4.3366 -4.3366 -4.2867 -4.2867 -4.2740 -4.2740 -0.8157 -0.8157 -0.8109 -0.8109 -0.3719 -0.3719 -0.3702 -0.3702 0.3392 0.3392 0.3519 0.3519 0.9588 0.9588 0.9640 0.9640 2.4693 2.4693 2.4754 2.4754 2.7241 2.7241 2.7310 2.7310 3.0468 3.0468 3.0533 3.0533 3.2841 3.2841 3.2959 3.2959 3.6224 3.6224 3.6351 3.6351 4.0212 4.0212 4.0340 4.0340 4.3034 4.3034 4.3154 4.3154 4.4081 4.4081 4.4229 4.4229 5.2319 5.2319 5.2384 5.2384 5.8095 5.8095 5.8140 5.8140 9.3144 9.3144 9.3302 9.3302 10.4040 10.4040 10.4348 10.4348 10.8905 10.8905 10.9336 10.9336 11.3789 11.3789 11.4211 11.4211 11.9591 11.9591 11.9677 11.9677 12.3967 12.3967 12.4151 12.4151 12.7720 12.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677-0.3504 ( 11338 PWs) bands (ev): -19.6623 -19.6623 -19.6623 -19.6623 -15.1948 -15.1948 -15.1946 -15.1946 -14.7667 -14.7667 -14.7661 -14.7661 -14.7037 -14.7037 -14.7030 -14.7030 -14.5434 -14.5434 -14.5431 -14.5431 -14.1963 -14.1963 -14.1955 -14.1955 -13.7934 -13.7934 -13.7925 -13.7925 -13.7639 -13.7639 -13.7630 -13.7630 -13.5843 -13.5843 -13.5837 -13.5837 -13.5613 -13.5613 -13.5606 -13.5606 -13.3683 -13.3683 -13.3679 -13.3679 -13.2276 -13.2276 -13.2265 -13.2265 -12.0616 -12.0616 -12.0612 -12.0612 -10.6947 -10.6947 -10.6904 -10.6904 -10.5618 -10.5618 -10.5564 -10.5564 -6.2681 -6.2681 -6.2544 -6.2544 -4.3560 -4.3560 -4.3345 -4.3345 -4.2856 -4.2856 -4.2753 -4.2753 -0.7906 -0.7906 -0.7847 -0.7847 -0.3929 -0.3929 -0.3897 -0.3897 0.3080 0.3080 0.3167 0.3167 0.9574 0.9574 0.9703 0.9703 2.4798 2.4798 2.4865 2.4865 2.6947 2.6947 2.7120 2.7120 2.9871 2.9871 3.0032 3.0032 3.3838 3.3838 3.3940 3.3940 3.6221 3.6221 3.6367 3.6367 4.0131 4.0131 4.0343 4.0343 4.2777 4.2777 4.2990 4.2990 4.4192 4.4192 4.4339 4.4339 5.3482 5.3482 5.3649 5.3649 5.7371 5.7371 5.7513 5.7513 9.1588 9.1588 9.1741 9.1741 10.3549 10.3549 10.3667 10.3667 10.9153 10.9153 10.9573 10.9573 11.5264 11.5264 11.5626 11.5626 11.9580 11.9580 11.9880 11.9880 12.5023 12.5023 12.5465 12.5465 12.7555 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9122 ev ! total energy = -1041.79261268 Ry Harris-Foulkes estimate = -1041.79261268 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -468.92514783 Ry hartree contribution = 311.07895408 Ry xc contribution = -296.44599486 Ry ewald contribution = -587.50042406 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaSn2xHO2x2.save init_run : 10.06s CPU 5.66s WALL ( 1 calls) electrons : 357.04s CPU 250.48s WALL ( 1 calls) Called by init_run: wfcinit : 8.19s CPU 4.39s WALL ( 1 calls) potinit : 0.28s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 286.44s CPU 212.86s WALL ( 16 calls) sum_band : 62.12s CPU 32.71s WALL ( 16 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.40s CPU 0.20s WALL ( 17 calls) newd : 7.84s CPU 4.57s WALL ( 17 calls) mix_rho : 0.34s CPU 0.18s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.28s WALL ( 495 calls) cegterg : 279.87s CPU 209.44s WALL ( 240 calls) Called by sum_band: sum_band:bec : 7.03s CPU 3.54s WALL ( 240 calls) addusdens : 2.85s CPU 1.91s WALL ( 16 calls) Called by *egterg: h_psi : 178.17s CPU 117.46s WALL ( 1151 calls) s_psi : 12.96s CPU 9.14s WALL ( 1151 calls) g_psi : 0.21s CPU 0.13s WALL ( 896 calls) cdiaghg : 69.12s CPU 65.06s WALL ( 1136 calls) cegterg:over : 8.37s CPU 8.39s WALL ( 896 calls) cegterg:upda : 7.36s CPU 5.76s WALL ( 896 calls) cegterg:last : 1.95s CPU 1.94s WALL ( 240 calls) cdiaghg:chol : 2.69s CPU 2.57s WALL ( 1136 calls) cdiaghg:inve : 2.17s CPU 2.06s WALL ( 1136 calls) cdiaghg:para : 4.74s CPU 4.56s WALL ( 2272 calls) Called by h_psi: h_psi:vloc : 151.98s CPU 99.17s WALL ( 1151 calls) h_psi:vnl : 25.93s CPU 18.12s WALL ( 1151 calls) add_vuspsi : 14.02s CPU 9.52s WALL ( 1151 calls) General routines calbec : 19.03s CPU 12.23s WALL ( 1391 calls) fft : 1.23s CPU 0.71s WALL ( 511 calls) ffts : 0.12s CPU 0.07s WALL ( 132 calls) fftw : 187.64s CPU 116.95s WALL ( 470124 calls) interpolate : 0.36s CPU 0.19s WALL ( 132 calls) Parallel routines fft_scatter : 134.40s CPU 87.89s WALL ( 470767 calls) PWSCF : 6m17.27s CPU 4m28.14s WALL This run was terminated on: 18:11:23 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=