Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 44 12 1621 1327 198 Max 51 45 13 1625 1349 201 Sum 3623 3191 893 116789 96329 14335 bravais-lattice index = 14 lattice parameter (alat) = 20.7227 a.u. unit-cell volume = 2818.5145 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 20.722735 celldm(2)= 0.582619 celldm(3)= 0.603046 celldm(4)= 0.432873 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 0.582619 0.000000 ) a(3) = ( 0.000000 0.261042 0.543619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.716388 -0.824198 ) b(3) = ( 0.000000 0.000000 1.839525 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.4598812), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.9197623), wk = 0.0208333 k( 4) = ( 0.0000000 0.4290969 -0.2060494), wk = 0.0416667 k( 5) = ( 0.0000000 0.4290969 0.2538318), wk = 0.0416667 k( 6) = ( 0.0000000 0.4290969 -1.1258117), wk = 0.0416667 k( 7) = ( 0.0000000 0.4290969 -0.6659306), wk = 0.0416667 k( 8) = ( 0.0000000 -0.8581938 0.4120988), wk = 0.0208333 k( 9) = ( 0.0000000 -0.8581938 0.8719799), wk = 0.0416667 k( 10) = ( 0.0000000 -0.8581938 -0.5076635), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.4598812), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.9197623), wk = 0.0416667 k( 14) = ( 0.3333333 0.4290969 -0.2060494), wk = 0.0833333 k( 15) = ( 0.3333333 0.4290969 0.2538318), wk = 0.0833333 k( 16) = ( 0.3333333 0.4290969 -1.1258117), wk = 0.0833333 k( 17) = ( 0.3333333 0.4290969 -0.6659306), wk = 0.0833333 k( 18) = ( 0.3333333 -0.8581938 0.4120988), wk = 0.0416667 k( 19) = ( 0.3333333 -0.8581938 0.8719799), wk = 0.0833333 k( 20) = ( 0.3333333 -0.8581938 -0.5076635), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 116789 G-vectors FFT dimensions: ( 90, 54, 54) Smooth grid: 96329 G-vectors FFT dimensions: ( 90, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 354, 120) NL pseudopotentials 1.65 Mb ( 177, 612) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1622) G-vector shells 0.01 Mb ( 1555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 354, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 2.24 Mb ( 612, 2, 120) Arrays for rho mixing 0.59 Mb ( 4860, 8) Initial potential from superposition of free atoms starting charge 99.99841, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.9 total cpu time spent up to now is 33.1 secs total energy = -321.80890742 Ry Harris-Foulkes estimate = -321.95392624 Ry estimated scf accuracy < 0.36459193 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 46.3 secs total energy = -321.84032701 Ry Harris-Foulkes estimate = -321.90751161 Ry estimated scf accuracy < 0.11660444 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.4 total cpu time spent up to now is 61.4 secs total energy = -321.87092160 Ry Harris-Foulkes estimate = -321.88211299 Ry estimated scf accuracy < 0.02360590 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 4.1 total cpu time spent up to now is 76.1 secs total energy = -321.87575488 Ry Harris-Foulkes estimate = -321.87717376 Ry estimated scf accuracy < 0.00270127 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 6.5 total cpu time spent up to now is 93.8 secs total energy = -321.87648438 Ry Harris-Foulkes estimate = -321.87660240 Ry estimated scf accuracy < 0.00023092 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.9 total cpu time spent up to now is 107.2 secs total energy = -321.87655292 Ry Harris-Foulkes estimate = -321.87656777 Ry estimated scf accuracy < 0.00003267 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 2.4 total cpu time spent up to now is 120.0 secs total energy = -321.87656112 Ry Harris-Foulkes estimate = -321.87656142 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 135.4 secs total energy = -321.87656167 Ry Harris-Foulkes estimate = -321.87656169 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.2 secs total energy = -321.87656173 Ry Harris-Foulkes estimate = -321.87656173 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 162.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12029 PWs) bands (ev): -11.7235 -11.7235 -11.6026 -11.6026 -10.1901 -10.1901 -10.1795 -10.1795 -9.9100 -9.9100 -9.6584 -9.6584 -9.3885 -9.3885 -9.3812 -9.3812 -8.5223 -8.5223 -8.5193 -8.5193 -6.7986 -6.7986 -6.7021 -6.7021 -5.6685 -5.6685 -5.5987 -5.5987 -4.3647 -4.3647 -4.0383 -4.0383 -3.7558 -3.7558 -3.5508 -3.5508 -1.6729 -1.6729 -1.5093 -1.5093 -1.3946 -1.3946 -1.3786 -1.3786 -1.3712 -1.3712 -1.2516 -1.2516 -0.4562 -0.4562 -0.2992 -0.2992 -0.1001 -0.1001 0.0284 0.0284 0.0759 0.0759 0.4589 0.4589 1.1744 1.1744 1.1943 1.1943 1.3276 1.3276 1.4403 1.4403 1.7214 1.7214 1.7488 1.7488 2.0831 2.0831 2.2215 2.2215 2.6411 2.6411 2.6876 2.6876 2.7568 2.7568 2.7745 2.7745 3.1809 3.1809 3.2296 3.2296 3.2494 3.2494 3.3273 3.3273 3.5229 3.5229 3.6939 3.6939 3.7298 3.7298 3.7481 3.7481 6.1975 6.1975 6.2972 6.2972 6.8562 6.8562 6.9298 6.9298 6.9907 6.9907 7.1520 7.1520 7.1943 7.1943 7.2486 7.2486 7.5446 7.5446 7.7653 7.7653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4599 ( 12027 PWs) bands (ev): -11.6587 -11.6587 -11.5662 -11.5662 -10.2762 -10.2762 -10.2316 -10.2316 -9.8544 -9.8544 -9.6696 -9.6696 -9.4762 -9.4762 -9.4248 -9.4248 -8.5938 -8.5938 -8.5359 -8.5359 -6.6616 -6.6616 -6.5931 -6.5931 -5.7009 -5.7009 -5.6098 -5.6098 -4.2861 -4.2861 -4.0318 -4.0318 -3.6878 -3.6878 -3.4995 -3.4995 -1.6049 -1.6049 -1.5702 -1.5702 -1.3932 -1.3932 -1.3275 -1.3275 -1.3171 -1.3171 -1.0656 -1.0656 -0.5935 -0.5935 -0.1770 -0.1770 -0.0959 -0.0959 -0.0245 -0.0245 0.1674 0.1674 0.4051 0.4051 1.2343 1.2343 1.2786 1.2786 1.2878 1.2878 1.4802 1.4802 1.5318 1.5318 1.8090 1.8090 1.9528 1.9528 2.2636 2.2636 2.2728 2.2728 2.3341 2.3341 2.6532 2.6532 2.6880 2.6880 3.1736 3.1736 3.2411 3.2411 3.2915 3.2915 3.3368 3.3368 3.4448 3.4448 3.4772 3.4772 3.5289 3.5289 3.5946 3.5946 6.4073 6.4073 6.4289 6.4289 6.7643 6.7643 6.8126 6.8126 6.8891 6.8891 7.0873 7.0873 7.1528 7.1528 7.3166 7.3166 7.4401 7.4401 7.8403 7.8403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9198 ( 12042 PWs) bands (ev): -11.5654 -11.5654 -11.5468 -11.5468 -10.3616 -10.3616 -10.2966 -10.2966 -9.7522 -9.7522 -9.7255 -9.7255 -9.5474 -9.5474 -9.4777 -9.4777 -8.6501 -8.6501 -8.5685 -8.5685 -6.5075 -6.5075 -6.4907 -6.4907 -5.7223 -5.7223 -5.6193 -5.6193 -4.1760 -4.1760 -4.0604 -4.0604 -3.6436 -3.6436 -3.5050 -3.5050 -1.6942 -1.6942 -1.6744 -1.6744 -1.4107 -1.4107 -1.3795 -1.3795 -1.0737 -1.0737 -0.6161 -0.6161 -0.3072 -0.3072 -0.1676 -0.1676 -0.0086 -0.0086 0.0513 0.0513 0.2195 0.2195 0.4090 0.4090 0.8779 0.8779 0.9254 0.9254 1.2811 1.2811 1.3479 1.3479 1.3684 1.3684 1.7686 1.7686 1.7953 1.7953 1.9086 1.9086 2.2833 2.2833 2.5922 2.5922 2.6280 2.6280 2.7134 2.7134 3.0519 3.0519 3.1328 3.1328 3.1814 3.1814 3.2250 3.2250 3.3216 3.3216 3.3458 3.3458 3.3829 3.3829 3.4534 3.4534 6.6392 6.6392 6.7004 6.7004 6.8371 6.8371 6.9187 6.9187 6.9724 6.9724 7.0542 7.0542 7.2268 7.2268 7.5890 7.5890 7.6725 7.6725 8.0539 8.0543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4291-0.2060 ( 12074 PWs) bands (ev): -11.6488 -11.6488 -11.5484 -11.5484 -10.3106 -10.3106 -10.2484 -10.2484 -9.8477 -9.8477 -9.6565 -9.6565 -9.4286 -9.4286 -9.4257 -9.4257 -8.6323 -8.6323 -8.5239 -8.5239 -6.8137 -6.8137 -6.7313 -6.7313 -5.5645 -5.5645 -5.5322 -5.5322 -4.3181 -4.3181 -4.0394 -4.0394 -3.5763 -3.5763 -3.4557 -3.4557 -1.5539 -1.5539 -1.5313 -1.5313 -1.3205 -1.3205 -1.2234 -1.2234 -1.2187 -1.2187 -1.0879 -1.0879 -0.5008 -0.5008 -0.2764 -0.2764 -0.1814 -0.1814 -0.0558 -0.0558 0.0779 0.0779 0.3587 0.3587 1.2476 1.2476 1.2998 1.2998 1.4963 1.4963 1.5114 1.5114 1.6087 1.6087 1.8149 1.8149 1.8710 1.8710 1.9793 1.9793 2.0379 2.0379 2.1696 2.1696 2.6018 2.6018 2.7750 2.7750 3.1235 3.1235 3.1673 3.1673 3.2326 3.2326 3.2491 3.2491 3.5457 3.5457 3.6801 3.6801 3.7095 3.7095 3.7522 3.7522 6.0345 6.0345 6.1667 6.1667 6.6271 6.6271 6.7930 6.7930 6.8163 6.8163 7.0117 7.0117 7.1850 7.1850 7.3579 7.3580 7.3891 7.3891 7.8202 7.8204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4291 0.2538 ( 12053 PWs) bands (ev): -11.6511 -11.6511 -11.5587 -11.5587 -10.2341 -10.2341 -10.2045 -10.2045 -9.8622 -9.8622 -9.6817 -9.6817 -9.5263 -9.5263 -9.4668 -9.4668 -8.5569 -8.5569 -8.5139 -8.5139 -6.8143 -6.8143 -6.7468 -6.7468 -5.5396 -5.5396 -5.4738 -5.4738 -4.3807 -4.3807 -4.1476 -4.1476 -3.6760 -3.6760 -3.4834 -3.4834 -1.5648 -1.5648 -1.5166 -1.5166 -1.2668 -1.2668 -1.1984 -1.1984 -1.1793 -1.1793 -1.0280 -1.0280 -0.4510 -0.4510 -0.3156 -0.3156 -0.2281 -0.2281 0.0678 0.0678 0.1299 0.1299 0.4333 0.4333 1.1264 1.1264 1.1707 1.1707 1.4039 1.4039 1.4243 1.4243 1.7920 1.7920 1.8633 1.8633 1.9699 1.9699 2.0915 2.0915 2.2686 2.2686 2.4271 2.4271 2.5571 2.5571 2.7704 2.7704 3.0752 3.0752 3.2721 3.2721 3.2740 3.2740 3.3174 3.3174 3.3576 3.3576 3.5114 3.5114 3.6060 3.6060 3.7334 3.7334 6.2154 6.2154 6.2889 6.2889 6.5960 6.5960 6.6187 6.6187 6.6972 6.6972 6.9728 6.9728 7.2258 7.2258 7.4986 7.4986 7.6202 7.6202 7.6966 7.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4291-1.1258 ( 12023 PWs) bands (ev): -11.5678 -11.5678 -11.5296 -11.5296 -10.3275 -10.3275 -10.2524 -10.2524 -9.7855 -9.7855 -9.7101 -9.7101 -9.6061 -9.6061 -9.5269 -9.5269 -8.6517 -8.6517 -8.5105 -8.5105 -6.6834 -6.6834 -6.6379 -6.6379 -5.5531 -5.5531 -5.4653 -5.4653 -4.2697 -4.2697 -4.1831 -4.1831 -3.6379 -3.6379 -3.4723 -3.4723 -1.6443 -1.6443 -1.6190 -1.6190 -1.2703 -1.2703 -1.2406 -1.2406 -0.8730 -0.8730 -0.6528 -0.6528 -0.5370 -0.5370 -0.2756 -0.2756 -0.0576 -0.0576 0.1492 0.1492 0.2194 0.2194 0.5789 0.5789 1.0037 1.0037 1.1143 1.1143 1.2097 1.2097 1.3042 1.3042 1.6972 1.6972 1.7156 1.7156 1.8041 1.8041 1.9141 1.9141 2.0102 2.0102 2.3190 2.3190 2.5953 2.5953 2.6774 2.6774 2.9663 2.9663 3.0447 3.0447 3.1980 3.1980 3.2747 3.2747 3.3535 3.3535 3.4159 3.4159 3.5542 3.5542 3.5865 3.5865 6.5098 6.5098 6.5778 6.5778 6.6888 6.6888 6.7404 6.7404 6.7562 6.7562 6.8284 6.8284 7.0849 7.0849 7.5490 7.5490 7.5792 7.5792 7.7999 7.8000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4291-0.6659 ( 12039 PWs) bands (ev): -11.5683 -11.5683 -11.5136 -11.5136 -10.3943 -10.3943 -10.3070 -10.3070 -9.7705 -9.7705 -9.6829 -9.6829 -9.5276 -9.5276 -9.4717 -9.4717 -8.7092 -8.7092 -8.5399 -8.5399 -6.6685 -6.6685 -6.6260 -6.6260 -5.5937 -5.5937 -5.5174 -5.5174 -4.2228 -4.2228 -4.0586 -4.0586 -3.5263 -3.5263 -3.4439 -3.4439 -1.6724 -1.6724 -1.6307 -1.6307 -1.3425 -1.3425 -1.2708 -1.2708 -0.9284 -0.9284 -0.6848 -0.6848 -0.5620 -0.5620 -0.1645 -0.1645 -0.1298 -0.1298 0.0183 0.0183 0.2713 0.2713 0.4404 0.4404 1.0597 1.0597 1.1776 1.1776 1.3520 1.3520 1.4405 1.4405 1.5606 1.5606 1.6193 1.6193 1.6637 1.6637 1.8849 1.8849 1.9958 1.9958 2.2327 2.2327 2.2929 2.2929 2.6711 2.6711 2.9790 2.9790 3.0469 3.0469 3.1741 3.1741 3.2649 3.2649 3.4133 3.4133 3.5314 3.5314 3.5975 3.5975 3.6310 3.6310 6.4139 6.4139 6.5902 6.5902 6.6367 6.6367 6.7879 6.7879 6.9399 6.9399 6.9878 6.9878 7.1230 7.1230 7.2491 7.2491 7.6862 7.6862 7.7327 7.7328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8582 0.4121 ( 12056 PWs) bands (ev): -11.5591 -11.5591 -11.4872 -11.4872 -10.4455 -10.4455 -10.3264 -10.3264 -9.7737 -9.7737 -9.6547 -9.6547 -9.4694 -9.4694 -9.4634 -9.4634 -8.7546 -8.7546 -8.5259 -8.5259 -6.8274 -6.8274 -6.7669 -6.7669 -5.4666 -5.4666 -5.4244 -5.4244 -4.2656 -4.2656 -4.0542 -4.0542 -3.4111 -3.4111 -3.3916 -3.3916 -1.5968 -1.5968 -1.5839 -1.5839 -1.2683 -1.2683 -1.1845 -1.1845 -0.9160 -0.9160 -0.6028 -0.6028 -0.5978 -0.5978 -0.2824 -0.2824 -0.0828 -0.0828 0.1217 0.1217 0.2538 0.2538 0.4986 0.4986 0.8501 0.8501 0.8881 0.8881 1.0161 1.0161 1.6117 1.6117 1.6552 1.6552 1.7140 1.7140 1.7423 1.7423 1.8032 1.8032 1.9894 1.9894 2.0446 2.0446 2.5108 2.5108 2.7565 2.7565 2.8615 2.8615 2.9509 2.9509 3.0105 3.0105 3.1537 3.1537 3.5164 3.5164 3.6886 3.6886 3.7272 3.7272 3.7909 3.7909 6.0768 6.0768 6.2173 6.2173 6.3348 6.3348 6.3937 6.3937 6.8742 6.8742 7.1972 7.1972 7.2137 7.2137 7.2592 7.2592 7.6934 7.6934 7.8157 7.8159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8582 0.8720 ( 12046 PWs) bands (ev): -11.5600 -11.5600 -11.5051 -11.5051 -10.3675 -10.3675 -10.2761 -10.2761 -9.7806 -9.7806 -9.6946 -9.6946 -9.5702 -9.5702 -9.5094 -9.5094 -8.6797 -8.6797 -8.5097 -8.5097 -6.7991 -6.7991 -6.7798 -6.7798 -5.4394 -5.4394 -5.3986 -5.3986 -4.3136 -4.3136 -4.1754 -4.1754 -3.4931 -3.4931 -3.4545 -3.4545 -1.6370 -1.6370 -1.5805 -1.5805 -1.1996 -1.1996 -1.1358 -1.1358 -0.7850 -0.7850 -0.5905 -0.5905 -0.3585 -0.3585 -0.3534 -0.3534 -0.0747 -0.0747 0.1060 0.1060 0.1256 0.1256 0.3642 0.3642 1.0376 1.0376 1.1466 1.1466 1.2571 1.2571 1.4761 1.4761 1.5195 1.5195 1.5906 1.5906 1.7392 1.7392 1.7877 1.7877 2.0962 2.0962 2.1533 2.1533 2.3071 2.3071 2.7131 2.7131 2.9706 2.9706 3.0956 3.0956 3.1847 3.1847 3.3709 3.3709 3.3744 3.3744 3.5634 3.5634 3.6058 3.6058 3.6958 3.6958 6.1682 6.1682 6.3046 6.3046 6.4176 6.4176 6.5346 6.5346 6.9399 6.9399 7.0370 7.0370 7.1926 7.1926 7.3352 7.3352 7.5758 7.5758 7.7936 7.7936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8582-0.5077 ( 12020 PWs) bands (ev): -11.5534 -11.5534 -11.5276 -11.5276 -10.2770 -10.2770 -10.2371 -10.2371 -9.7711 -9.7711 -9.7480 -9.7480 -9.6487 -9.6487 -9.5685 -9.5685 -8.5796 -8.5796 -8.5208 -8.5208 -6.8236 -6.8236 -6.7950 -6.7950 -5.3798 -5.3798 -5.3536 -5.3536 -4.3410 -4.3410 -4.3081 -4.3081 -3.5604 -3.5604 -3.5024 -3.5024 -1.5716 -1.5716 -1.5549 -1.5549 -1.1401 -1.1401 -1.1184 -1.1184 -0.6670 -0.6670 -0.6624 -0.6624 -0.4348 -0.4348 -0.3032 -0.3032 0.0085 0.0085 0.0521 0.0521 0.0762 0.0762 0.3279 0.3279 0.7491 0.7491 0.8752 0.8752 1.2676 1.2676 1.6193 1.6193 1.7514 1.7514 1.8092 1.8092 1.9258 1.9258 2.0205 2.0205 2.2609 2.2609 2.4466 2.4466 2.5861 2.5861 2.6184 2.6184 2.9262 2.9262 2.9276 2.9276 3.2128 3.2128 3.3123 3.3123 3.3386 3.3386 3.3970 3.3970 3.4627 3.4627 3.7702 3.7702 6.2750 6.2750 6.2984 6.2984 6.3113 6.3113 6.4774 6.4774 6.5315 6.5315 6.8548 6.8548 7.0320 7.0320 7.0787 7.0787 7.4377 7.4377 7.8254 7.8255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 12026 PWs) bands (ev): -11.6956 -11.6956 -11.6354 -11.6354 -10.1874 -10.1874 -10.1821 -10.1821 -9.8466 -9.8466 -9.7215 -9.7215 -9.3855 -9.3855 -9.3822 -9.3822 -8.5211 -8.5211 -8.5196 -8.5196 -6.7758 -6.7758 -6.7276 -6.7276 -5.6524 -5.6524 -5.6178 -5.6178 -4.2818 -4.2818 -4.1193 -4.1193 -3.6993 -3.6993 -3.5970 -3.5970 -1.6293 -1.6293 -1.5255 -1.5255 -1.4548 -1.4548 -1.4394 -1.4394 -1.3309 -1.3309 -1.2682 -1.2682 -0.4327 -0.4327 -0.3835 -0.3835 0.0133 0.0133 0.0597 0.0597 0.1232 0.1232 0.3065 0.3065 1.2961 1.2961 1.3247 1.3247 1.3280 1.3280 1.5356 1.5356 1.5401 1.5401 1.8829 1.8829 2.0453 2.0453 2.3233 2.3233 2.5638 2.5638 2.6031 2.6031 2.7667 2.7667 2.7839 2.7839 3.1125 3.1125 3.1802 3.1802 3.2851 3.2851 3.3432 3.3432 3.5067 3.5067 3.5896 3.5896 3.6670 3.6670 3.6802 3.6802 6.2282 6.2282 6.2818 6.2818 6.7996 6.7996 6.9669 6.9669 7.0641 7.0641 7.1337 7.1337 7.3288 7.3288 7.3924 7.3924 7.5528 7.5528 7.6417 7.6417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4599 ( 12044 PWs) bands (ev): -11.6368 -11.6368 -11.5906 -11.5906 -10.2670 -10.2670 -10.2450 -10.2450 -9.8059 -9.8059 -9.7151 -9.7151 -9.4606 -9.4606 -9.4359 -9.4359 -8.5802 -8.5802 -8.5512 -8.5512 -6.6445 -6.6445 -6.6103 -6.6103 -5.6791 -5.6791 -5.6335 -5.6335 -4.2329 -4.2329 -4.1069 -4.1069 -3.6268 -3.6268 -3.5322 -3.5322 -1.5960 -1.5960 -1.5763 -1.5763 -1.4047 -1.4047 -1.3630 -1.3630 -1.2593 -1.2593 -1.1283 -1.1283 -0.5175 -0.5175 -0.3470 -0.3470 -0.0227 -0.0227 0.0311 0.0311 0.2178 0.2178 0.3341 0.3341 1.2295 1.2295 1.3323 1.3323 1.4255 1.4255 1.5224 1.5224 1.5748 1.5748 1.7862 1.7862 1.8815 1.8815 2.0910 2.0910 2.3491 2.3491 2.4186 2.4186 2.5997 2.5997 2.6411 2.6411 3.1390 3.1390 3.1887 3.1887 3.3119 3.3119 3.3362 3.3362 3.4050 3.4050 3.4356 3.4356 3.5448 3.5448 3.5844 3.5844 6.4352 6.4352 6.4438 6.4438 6.7660 6.7660 6.8820 6.8820 7.0107 7.0107 7.1015 7.1015 7.2086 7.2086 7.3122 7.3122 7.4088 7.4088 7.7678 7.7678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.9198 ( 12058 PWs) bands (ev): -11.5604 -11.5604 -11.5511 -11.5511 -10.3499 -10.3499 -10.3179 -10.3179 -9.7431 -9.7431 -9.7309 -9.7309 -9.5246 -9.5246 -9.4903 -9.4903 -8.6328 -8.6328 -8.5918 -8.5918 -6.5019 -6.5019 -6.4935 -6.4935 -5.6974 -5.6974 -5.6460 -5.6460 -4.1674 -4.1674 -4.1095 -4.1095 -3.5877 -3.5877 -3.5179 -3.5179 -1.6845 -1.6845 -1.6754 -1.6754 -1.4343 -1.4343 -1.4113 -1.4113 -0.9365 -0.9365 -0.7046 -0.7046 -0.3042 -0.3042 -0.2479 -0.2479 0.0269 0.0269 0.0608 0.0608 0.2923 0.2923 0.3789 0.3789 0.8847 0.8847 0.9068 0.9068 1.2693 1.2693 1.4102 1.4102 1.4539 1.4539 1.6779 1.6779 1.7705 1.7705 1.9581 1.9581 2.3650 2.3650 2.4886 2.4886 2.5408 2.5408 2.6068 2.6068 3.0580 3.0580 3.1089 3.1089 3.1870 3.1870 3.2667 3.2667 3.3048 3.3048 3.3413 3.3413 3.4239 3.4239 3.4976 3.4976 6.6719 6.6719 6.6986 6.6986 6.9331 6.9331 6.9878 6.9878 7.0911 7.0911 7.1247 7.1247 7.2299 7.2299 7.5222 7.5222 7.6156 7.6156 7.8725 7.8725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4291-0.2060 ( 12054 PWs) bands (ev): -11.6252 -11.6252 -11.5751 -11.5751 -10.2964 -10.2964 -10.2656 -10.2656 -9.7972 -9.7972 -9.7021 -9.7021 -9.4281 -9.4281 -9.4267 -9.4267 -8.6051 -8.6051 -8.5510 -8.5510 -6.7932 -6.7932 -6.7520 -6.7520 -5.5584 -5.5584 -5.5425 -5.5425 -4.2478 -4.2478 -4.1091 -4.1091 -3.5434 -3.5434 -3.4831 -3.4831 -1.5435 -1.5435 -1.5312 -1.5312 -1.3273 -1.3273 -1.2785 -1.2785 -1.1780 -1.1780 -1.1054 -1.1054 -0.4739 -0.4739 -0.3552 -0.3552 -0.1076 -0.1076 -0.0268 -0.0268 0.0862 0.0862 0.2722 0.2722 1.2498 1.2498 1.3228 1.3228 1.4959 1.4959 1.5914 1.5914 1.6348 1.6348 1.8168 1.8168 1.9319 1.9319 2.0883 2.0883 2.1136 2.1136 2.1798 2.1798 2.4634 2.4634 2.5734 2.5734 3.1318 3.1318 3.1737 3.1737 3.2384 3.2384 3.3239 3.3239 3.4194 3.4194 3.5798 3.5798 3.7284 3.7284 3.7537 3.7537 6.0591 6.0591 6.1195 6.1195 6.7033 6.7033 6.7697 6.7697 6.8904 6.8904 7.0572 7.0572 7.1545 7.1545 7.3132 7.3132 7.5278 7.5278 7.6718 7.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4291 0.2538 ( 12041 PWs) bands (ev): -11.6293 -11.6293 -11.5832 -11.5832 -10.2268 -10.2268 -10.2120 -10.2120 -9.8190 -9.8190 -9.7304 -9.7304 -9.5069 -9.5069 -9.4785 -9.4785 -8.5464 -8.5464 -8.5249 -8.5249 -6.7953 -6.7953 -6.7614 -6.7614 -5.5273 -5.5273 -5.4941 -5.4941 -4.3348 -4.3348 -4.2197 -4.2197 -3.6101 -3.6101 -3.5138 -3.5138 -1.5561 -1.5561 -1.5317 -1.5317 -1.2625 -1.2625 -1.2234 -1.2234 -1.1541 -1.1541 -1.0651 -1.0651 -0.4137 -0.4137 -0.3476 -0.3476 -0.1471 -0.1471 -0.0729 -0.0729 0.2787 0.2787 0.3707 0.3707 1.1343 1.1343 1.2252 1.2252 1.4424 1.4424 1.5594 1.5594 1.7240 1.7240 1.7863 1.7863 1.8827 1.8827 2.0436 2.0436 2.3243 2.3243 2.4622 2.4622 2.5197 2.5197 2.7187 2.7187 3.1114 3.1114 3.2094 3.2094 3.3120 3.3120 3.3565 3.3565 3.3681 3.3681 3.4487 3.4487 3.6314 3.6314 3.6988 3.6988 6.2532 6.2532 6.2815 6.2815 6.5545 6.5545 6.6141 6.6141 6.7868 6.7868 6.8493 6.8493 7.2853 7.2853 7.4759 7.4759 7.5912 7.5912 7.7863 7.7864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4291-1.1258 ( 12019 PWs) bands (ev): -11.5582 -11.5582 -11.5391 -11.5391 -10.3104 -10.3104 -10.2729 -10.2729 -9.7738 -9.7738 -9.7390 -9.7390 -9.5747 -9.5747 -9.5380 -9.5380 -8.6164 -8.6164 -8.5459 -8.5459 -6.6693 -6.6693 -6.6463 -6.6463 -5.5336 -5.5336 -5.4898 -5.4898 -4.2725 -4.2725 -4.2289 -4.2289 -3.5707 -3.5707 -3.4894 -3.4894 -1.6310 -1.6310 -1.6185 -1.6185 -1.2799 -1.2799 -1.2622 -1.2622 -0.8004 -0.8004 -0.6926 -0.6926 -0.4392 -0.4392 -0.2733 -0.2733 -0.0924 -0.0924 -0.0479 -0.0479 0.3673 0.3673 0.5062 0.5062 1.0316 1.0316 1.0789 1.0789 1.3706 1.3706 1.4488 1.4488 1.6182 1.6182 1.6627 1.6627 1.7383 1.7383 1.7967 1.7967 2.0307 2.0307 2.1599 2.1599 2.6138 2.6138 2.6943 2.6943 3.0206 3.0206 3.0564 3.0564 3.2604 3.2604 3.3252 3.3252 3.3351 3.3351 3.4100 3.4100 3.5622 3.5622 3.6006 3.6006 6.4563 6.4563 6.5803 6.5803 6.7492 6.7492 6.7571 6.7571 6.8122 6.8122 6.8244 6.8244 7.1657 7.1657 7.4159 7.4159 7.5185 7.5185 7.8923 7.8924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4291-0.6659 ( 12034 PWs) bands (ev): -11.5548 -11.5548 -11.5275 -11.5275 -10.3751 -10.3751 -10.3319 -10.3319 -9.7480 -9.7480 -9.7058 -9.7058 -9.5105 -9.5105 -9.4830 -9.4830 -8.6670 -8.6670 -8.5825 -8.5825 -6.6569 -6.6569 -6.6356 -6.6356 -5.5756 -5.5756 -5.5375 -5.5375 -4.1940 -4.1940 -4.1129 -4.1129 -3.4938 -3.4938 -3.4514 -3.4514 -1.6574 -1.6574 -1.6367 -1.6367 -1.3444 -1.3444 -1.3067 -1.3067 -0.7974 -0.7974 -0.6844 -0.6844 -0.5388 -0.5388 -0.3074 -0.3074 -0.0955 -0.0955 0.0368 0.0368 0.2183 0.2183 0.3121 0.3121 1.2118 1.2118 1.3115 1.3115 1.3349 1.3349 1.4459 1.4459 1.5794 1.5794 1.5897 1.5897 1.6710 1.6710 1.7902 1.7902 1.9489 1.9489 2.1852 2.1852 2.4543 2.4543 2.6261 2.6261 2.9881 2.9881 3.0040 3.0040 3.1868 3.1868 3.2368 3.2368 3.4444 3.4444 3.5253 3.5253 3.5603 3.5603 3.5892 3.5892 6.4578 6.4578 6.5007 6.5007 6.6845 6.6845 6.7626 6.7626 6.9649 6.9649 7.0920 7.0920 7.1811 7.1811 7.4186 7.4186 7.4529 7.4529 7.7430 7.7431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8582 0.4121 ( 12048 PWs) bands (ev): -11.5419 -11.5419 -11.5060 -11.5060 -10.4180 -10.4180 -10.3587 -10.3587 -9.7434 -9.7434 -9.6839 -9.6839 -9.4683 -9.4683 -9.4653 -9.4653 -8.6951 -8.6951 -8.5811 -8.5811 -6.8117 -6.8117 -6.7814 -6.7814 -5.4580 -5.4580 -5.4366 -5.4366 -4.2166 -4.2166 -4.1122 -4.1122 -3.4019 -3.4019 -3.3912 -3.3912 -1.5909 -1.5909 -1.5851 -1.5851 -1.2521 -1.2521 -1.2135 -1.2135 -0.8069 -0.8069 -0.6537 -0.6537 -0.5368 -0.5368 -0.2919 -0.2919 -0.1569 -0.1569 0.1039 0.1039 0.1818 0.1818 0.3718 0.3718 0.8438 0.8438 0.8609 0.8609 1.2253 1.2253 1.5558 1.5558 1.6924 1.6924 1.7919 1.7919 1.8511 1.8511 1.8890 1.8890 2.0218 2.0218 2.0858 2.0858 2.3984 2.3984 2.4893 2.4893 2.8996 2.8996 2.9564 2.9564 3.0404 3.0404 3.1380 3.1380 3.4845 3.4845 3.6447 3.6447 3.7728 3.7728 3.7907 3.7907 6.0806 6.0806 6.1014 6.1014 6.4140 6.4140 6.4323 6.4323 6.9929 6.9929 7.0314 7.0314 7.2088 7.2088 7.3866 7.3866 7.5196 7.5197 7.7647 7.7647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8582 0.8720 ( 12056 PWs) bands (ev): -11.5466 -11.5466 -11.5192 -11.5192 -10.3461 -10.3461 -10.3005 -10.3005 -9.7630 -9.7630 -9.7213 -9.7213 -9.5494 -9.5494 -9.5201 -9.5201 -8.6364 -8.6364 -8.5516 -8.5516 -6.7910 -6.7910 -6.7813 -6.7813 -5.4342 -5.4342 -5.4137 -5.4137 -4.2921 -4.2921 -4.2246 -4.2246 -3.4659 -3.4659 -3.4462 -3.4462 -1.6170 -1.6170 -1.5889 -1.5889 -1.1911 -1.1911 -1.1607 -1.1607 -0.7142 -0.7142 -0.5996 -0.5996 -0.4291 -0.4291 -0.3417 -0.3417 -0.1013 -0.1013 0.1167 0.1167 0.1955 0.1955 0.3190 0.3190 1.0775 1.0775 1.1195 1.1195 1.3141 1.3141 1.4480 1.4480 1.4990 1.4990 1.6142 1.6142 1.6823 1.6823 1.7251 1.7251 2.0304 2.0304 2.0823 2.0823 2.4821 2.4821 2.6993 2.6993 3.0369 3.0369 3.1043 3.1043 3.2143 3.2143 3.2890 3.2890 3.4626 3.4626 3.5512 3.5512 3.6096 3.6096 3.6332 3.6332 6.2187 6.2187 6.3459 6.3459 6.4160 6.4160 6.5174 6.5174 6.9197 6.9197 7.0033 7.0033 7.1553 7.1553 7.3882 7.3882 7.5576 7.5577 7.6379 7.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8582-0.5077 ( 12038 PWs) bands (ev): -11.5469 -11.5469 -11.5340 -11.5340 -10.2674 -10.2674 -10.2475 -10.2475 -9.7754 -9.7754 -9.7674 -9.7674 -9.6143 -9.6143 -9.5777 -9.5777 -8.5658 -8.5658 -8.5363 -8.5363 -6.8110 -6.8110 -6.7966 -6.7966 -5.3803 -5.3803 -5.3673 -5.3673 -4.3539 -4.3539 -4.3389 -4.3389 -3.5177 -3.5177 -3.4905 -3.4905 -1.5590 -1.5590 -1.5511 -1.5511 -1.1481 -1.1481 -1.1385 -1.1385 -0.6324 -0.6324 -0.6297 -0.6297 -0.4706 -0.4706 -0.4149 -0.4149 0.0810 0.0810 0.0974 0.0974 0.1806 0.1806 0.2964 0.2964 0.8093 0.8093 0.8845 0.8845 1.2921 1.2921 1.4110 1.4110 1.7145 1.7145 1.7268 1.7268 1.8808 1.8808 1.9102 1.9102 2.2905 2.2905 2.3375 2.3375 2.6756 2.6756 2.7061 2.7061 2.9533 2.9533 2.9645 2.9645 3.2157 3.2157 3.2454 3.2454 3.4183 3.4183 3.5135 3.5135 3.5903 3.5903 3.7054 3.7054 6.2631 6.2631 6.2893 6.2893 6.3730 6.3730 6.5434 6.5434 6.6204 6.6204 6.7251 6.7251 7.0098 7.0098 7.0437 7.0437 7.5079 7.5079 7.5484 7.5484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6025 ev ! total energy = -321.87656174 Ry Harris-Foulkes estimate = -321.87656174 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.64962652 Ry hartree contribution = 60.49869883 Ry xc contribution = -85.73938590 Ry ewald contribution = -256.98624814 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file P4S5.save init_run : 4.95s CPU 5.40s WALL ( 1 calls) electrons : 153.66s CPU 155.01s WALL ( 1 calls) Called by init_run: wfcinit : 4.30s CPU 4.35s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 131.32s CPU 132.42s WALL ( 11 calls) sum_band : 20.15s CPU 20.32s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 2.23s CPU 2.25s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.33s WALL ( 460 calls) cegterg : 124.33s CPU 125.36s WALL ( 220 calls) Called by sum_band: sum_band:bec : 4.82s CPU 4.74s WALL ( 220 calls) addusdens : 0.62s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 82.15s CPU 83.03s WALL ( 968 calls) s_psi : 10.98s CPU 11.01s WALL ( 968 calls) g_psi : 0.12s CPU 0.10s WALL ( 728 calls) cdiaghg : 23.99s CPU 24.05s WALL ( 928 calls) cegterg:over : 4.51s CPU 4.57s WALL ( 728 calls) cegterg:upda : 2.94s CPU 2.95s WALL ( 728 calls) cegterg:last : 1.18s CPU 1.20s WALL ( 220 calls) cdiaghg:chol : 1.16s CPU 1.12s WALL ( 928 calls) cdiaghg:inve : 0.74s CPU 0.83s WALL ( 928 calls) cdiaghg:para : 1.60s CPU 1.67s WALL ( 1856 calls) Called by h_psi: h_psi:vloc : 59.64s CPU 60.60s WALL ( 968 calls) h_psi:vnl : 22.34s CPU 22.28s WALL ( 968 calls) add_vuspsi : 12.22s CPU 12.19s WALL ( 968 calls) General routines calbec : 13.64s CPU 13.63s WALL ( 1188 calls) fft : 0.14s CPU 0.15s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 68.15s CPU 69.19s WALL ( 349812 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 40.07s CPU 40.47s WALL ( 350235 calls) PWSCF : 2m46.06s CPU 2m49.80s WALL This run was terminated on: 8:36:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=