Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:38 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 42 17 5 4040 1095 167 Max 43 18 7 4053 1126 175 Sum 3057 1293 373 291173 80231 12349 bravais-lattice index = 14 lattice parameter (alat) = 7.9892 a.u. unit-cell volume = 2033.3242 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 416.0000 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)= 7.989195 celldm(2)= 1.448660 celldm(3)= 2.754429 celldm(4)= 0.037184 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 1.448660 0.000000 ) a(3) = ( 0.000000 0.102422 2.752524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.690293 -0.025686 ) b(3) = ( 0.000000 0.000000 0.363303 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0512109 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3762621 ) 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 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0512109 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3762621 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1211010), wk = 0.0277778 k( 3) = ( 0.0000000 0.1725733 -0.0064215), wk = 0.0277778 k( 4) = ( 0.0000000 0.1725733 0.1146795), wk = 0.0277778 k( 5) = ( 0.0000000 0.1725733 -0.1275224), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3451465 0.0128429), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3451465 0.1339439), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.1211010), wk = 0.0555556 k( 10) = ( 0.1666667 0.1725733 -0.0064215), wk = 0.0555556 k( 11) = ( 0.1666667 0.1725733 0.1146795), wk = 0.0555556 k( 12) = ( 0.1666667 0.1725733 -0.1275224), wk = 0.0555556 k( 13) = ( 0.1666667 -0.3451465 0.0128429), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3451465 0.1339439), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.1211010), wk = 0.0555556 k( 17) = ( 0.3333333 0.1725733 -0.0064215), wk = 0.0555556 k( 18) = ( 0.3333333 0.1725733 0.1146795), wk = 0.0555556 k( 19) = ( 0.3333333 0.1725733 -0.1275224), wk = 0.0555556 k( 20) = ( 0.3333333 -0.3451465 0.0128429), wk = 0.0277778 k( 21) = ( 0.3333333 -0.3451465 0.1339439), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.1211010), wk = 0.0277778 k( 24) = ( -0.5000000 0.1725733 -0.0064215), wk = 0.0277778 k( 25) = ( -0.5000000 0.1725733 0.1146795), wk = 0.0277778 k( 26) = ( -0.5000000 0.1725733 -0.1275224), wk = 0.0277778 k( 27) = ( -0.5000000 -0.3451465 0.0128429), wk = 0.0138889 k( 28) = ( -0.5000000 -0.3451465 0.1339439), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 18) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 20) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 25) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 27) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 291173 G-vectors FFT dimensions: ( 54, 75, 144) Smooth grid: 80231 G-vectors FFT dimensions: ( 36, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 296, 100) NL pseudopotentials 0.53 Mb ( 148, 236) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 4042) G-vector shells 0.03 Mb ( 3971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 296, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.72 Mb ( 236, 2, 100) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.99935, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs total energy = -412.32324063 Ry Harris-Foulkes estimate = -414.56210160 Ry estimated scf accuracy < 2.85209588 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 4.4 total cpu time spent up to now is 33.5 secs total energy = -412.48562089 Ry Harris-Foulkes estimate = -415.06675851 Ry estimated scf accuracy < 5.83538549 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.1 total cpu time spent up to now is 45.2 secs total energy = -413.69742557 Ry Harris-Foulkes estimate = -413.78279272 Ry estimated scf accuracy < 0.19114500 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 58.0 secs total energy = -413.73618685 Ry Harris-Foulkes estimate = -413.75554565 Ry estimated scf accuracy < 0.04525546 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.5 total cpu time spent up to now is 68.4 secs total energy = -413.74514334 Ry Harris-Foulkes estimate = -413.74554077 Ry estimated scf accuracy < 0.00106619 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 5.1 total cpu time spent up to now is 86.3 secs total energy = -413.74580323 Ry Harris-Foulkes estimate = -413.74590476 Ry estimated scf accuracy < 0.00017762 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 96.9 secs total energy = -413.74584870 Ry Harris-Foulkes estimate = -413.74585644 Ry estimated scf accuracy < 0.00001640 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.9 total cpu time spent up to now is 108.8 secs total energy = -413.74585337 Ry Harris-Foulkes estimate = -413.74585352 Ry estimated scf accuracy < 0.00000095 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 121.7 secs total energy = -413.74585367 Ry Harris-Foulkes estimate = -413.74585369 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 133.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10041 PWs) bands (ev): -14.7272 -14.7272 -14.6579 -14.6579 -14.6247 -14.6247 -14.5555 -14.5555 -10.9123 -10.9123 -10.8070 -10.8070 -10.6759 -10.6759 -10.5678 -10.5678 -5.0599 -5.0599 -5.0233 -5.0233 -4.2305 -4.2305 -4.1118 -4.1118 -4.1028 -4.1028 -3.9264 -3.9264 -3.8311 -3.8311 -3.5900 -3.5900 -2.9594 -2.9594 -2.7481 -2.7481 -2.3804 -2.3804 -2.3502 -2.3502 -2.2002 -2.2002 -2.1262 -2.1262 -1.6073 -1.6073 -1.2636 -1.2636 -1.2245 -1.2245 -0.8757 -0.8757 -0.8429 -0.8429 -0.7104 -0.7104 -0.6357 -0.6357 -0.5816 -0.5816 -0.4806 -0.4806 -0.3404 -0.3404 -0.3358 -0.3358 -0.3149 -0.3149 0.9225 0.9225 0.9340 0.9340 1.1980 1.1980 1.5131 1.5131 2.2485 2.2485 2.3969 2.3969 2.6893 2.6893 2.7994 2.7994 5.2338 5.2338 5.2912 5.2912 6.4775 6.4775 6.6743 6.6743 6.8784 6.8784 7.1730 7.1730 7.3840 7.3841 7.4860 7.4860 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 0.0000 0.0000 0.0000 0.0000 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 0.1211 ( 10026 PWs) bands (ev): -14.7161 -14.7161 -14.6866 -14.6866 -14.5961 -14.5961 -14.5665 -14.5665 -10.8931 -10.8931 -10.8442 -10.8442 -10.6380 -10.6380 -10.5877 -10.5877 -5.0515 -5.0515 -5.0332 -5.0332 -4.2197 -4.2197 -4.1830 -4.1830 -3.9983 -3.9983 -3.9366 -3.9366 -3.8022 -3.8022 -3.6819 -3.6819 -2.8871 -2.8871 -2.7860 -2.7860 -2.3718 -2.3718 -2.3567 -2.3567 -2.1828 -2.1828 -2.1450 -2.1450 -1.5783 -1.5783 -1.4647 -1.4647 -1.0210 -1.0210 -0.9081 -0.9081 -0.7927 -0.7927 -0.6647 -0.6647 -0.6386 -0.6386 -0.5883 -0.5883 -0.5000 -0.5000 -0.4571 -0.4571 -0.3200 -0.3200 -0.2929 -0.2929 0.9204 0.9204 0.9255 0.9255 1.2841 1.2841 1.4393 1.4393 2.2819 2.2819 2.3549 2.3549 2.7230 2.7230 2.7762 2.7762 5.2536 5.2536 5.2819 5.2819 6.5734 6.5734 6.7066 6.7066 6.8681 6.8681 7.0119 7.0119 7.4907 7.4907 7.5992 7.5992 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.0064 ( 10044 PWs) bands (ev): -14.7194 -14.7194 -14.6522 -14.6522 -14.6212 -14.6212 -14.5535 -14.5535 -10.9755 -10.9755 -10.8298 -10.8298 -10.7041 -10.7041 -10.5516 -10.5516 -4.9980 -4.9980 -4.9818 -4.9818 -4.1688 -4.1688 -4.1079 -4.1079 -3.9634 -3.9634 -3.8585 -3.8585 -3.6963 -3.6963 -3.3781 -3.3781 -2.8692 -2.8692 -2.6913 -2.6913 -2.3349 -2.3349 -2.2791 -2.2791 -2.1997 -2.1997 -2.1484 -2.1484 -1.6409 -1.6409 -1.5736 -1.5736 -1.1840 -1.1840 -1.1131 -1.1131 -0.9571 -0.9571 -0.9184 -0.9184 -0.7477 -0.7477 -0.6996 -0.6996 -0.5989 -0.5989 -0.5815 -0.5815 -0.4122 -0.4122 -0.2178 -0.2178 0.5703 0.5703 0.9487 0.9487 1.3166 1.3166 1.5378 1.5378 2.3353 2.3353 2.4091 2.4091 2.6215 2.6215 2.7529 2.7529 5.5139 5.5139 5.6678 5.6678 6.6989 6.6989 6.8866 6.8866 7.0990 7.0990 7.3399 7.3399 7.5183 7.5183 7.7487 7.7487 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 0.0000 0.0000 0.0000 0.0000 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 0.1726 0.1147 ( 10031 PWs) bands (ev): -14.7090 -14.7090 -14.6799 -14.6799 -14.5931 -14.5931 -14.5642 -14.5642 -10.9440 -10.9440 -10.8950 -10.8950 -10.6371 -10.6371 -10.5849 -10.5849 -4.9978 -4.9978 -4.9820 -4.9820 -4.1601 -4.1601 -4.1212 -4.1212 -3.9789 -3.9789 -3.8521 -3.8521 -3.5979 -3.5979 -3.4909 -3.4909 -2.8353 -2.8353 -2.6955 -2.6955 -2.3317 -2.3317 -2.2724 -2.2724 -2.1946 -2.1946 -2.1562 -2.1562 -1.6596 -1.6596 -1.4576 -1.4576 -1.4265 -1.4265 -1.0769 -1.0769 -0.9023 -0.9023 -0.8709 -0.8709 -0.8276 -0.8276 -0.6873 -0.6873 -0.4858 -0.4858 -0.4727 -0.4727 -0.4203 -0.4203 -0.3439 -0.3439 0.5738 0.5738 0.8373 0.8373 1.4410 1.4410 1.5063 1.5063 2.3375 2.3375 2.3827 2.3827 2.6800 2.6800 2.7172 2.7172 5.5080 5.5080 5.6600 5.6600 6.7342 6.7342 6.9231 6.9231 7.0904 7.0904 7.2958 7.2958 7.5514 7.5514 7.7809 7.7809 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.1275 ( 10035 PWs) bands (ev): -14.7085 -14.7085 -14.6805 -14.6805 -14.5929 -14.5929 -14.5643 -14.5643 -10.9570 -10.9570 -10.8745 -10.8745 -10.6578 -10.6578 -10.5718 -10.5718 -4.9959 -4.9959 -4.9842 -4.9842 -4.1613 -4.1613 -4.1266 -4.1266 -3.9644 -3.9644 -3.8112 -3.8112 -3.7019 -3.7019 -3.4391 -3.4391 -2.7762 -2.7762 -2.7450 -2.7450 -2.3149 -2.3149 -2.2908 -2.2908 -2.2023 -2.2023 -2.1564 -2.1564 -1.6536 -1.6536 -1.5818 -1.5818 -1.2552 -1.2552 -1.0160 -1.0160 -0.9721 -0.9721 -0.9581 -0.9581 -0.7613 -0.7613 -0.6203 -0.6203 -0.5831 -0.5831 -0.5571 -0.5571 -0.4155 -0.4155 -0.2661 -0.2661 0.6843 0.6843 0.7753 0.7753 1.3155 1.3155 1.5692 1.5692 2.3584 2.3584 2.4735 2.4735 2.5588 2.5588 2.7523 2.7523 5.4437 5.4437 5.7522 5.7522 6.7329 6.7329 6.8913 6.8913 7.0762 7.0762 7.3092 7.3092 7.5685 7.5686 7.6901 7.6901 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3451 0.0128 ( 10056 PWs) bands (ev): -14.7115 -14.7115 -14.6464 -14.6464 -14.6176 -14.6176 -14.5515 -14.5515 -11.0319 -11.0319 -10.8526 -10.8526 -10.7315 -10.7315 -10.5418 -10.5418 -4.9647 -4.9647 -4.9517 -4.9517 -4.1315 -4.1315 -4.0891 -4.0891 -3.7587 -3.7587 -3.6447 -3.6447 -3.5306 -3.5306 -3.1452 -3.1452 -2.7929 -2.7929 -2.6950 -2.6950 -2.4509 -2.4509 -2.3292 -2.3292 -2.0727 -2.0727 -1.9478 -1.9478 -1.7378 -1.7378 -1.6275 -1.6275 -1.5334 -1.5334 -1.4905 -1.4905 -1.4089 -1.4089 -1.0220 -1.0220 -0.8489 -0.8489 -0.7662 -0.7662 -0.5790 -0.5790 -0.5649 -0.5649 -0.3411 -0.3411 -0.1537 -0.1537 0.3306 0.3306 0.9374 0.9374 1.0986 1.0986 1.5560 1.5560 2.3893 2.3893 2.4846 2.4846 2.6140 2.6140 2.6565 2.6565 5.8957 5.8957 6.1909 6.1909 6.9986 6.9986 7.3069 7.3069 7.4674 7.4674 7.4851 7.4851 7.6212 7.6212 7.7808 7.7808 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3451 0.1339 ( 10051 PWs) bands (ev): -14.7013 -14.7013 -14.6738 -14.6738 -14.5900 -14.5900 -14.5620 -14.5620 -11.0025 -11.0025 -10.9240 -10.9240 -10.6575 -10.6575 -10.5738 -10.5738 -4.9614 -4.9614 -4.9549 -4.9549 -4.1216 -4.1216 -4.1004 -4.1004 -3.7455 -3.7455 -3.7010 -3.7010 -3.4196 -3.4196 -3.2457 -3.2457 -2.7444 -2.7444 -2.7023 -2.7023 -2.4218 -2.4218 -2.3588 -2.3588 -2.0524 -2.0524 -1.9864 -1.9864 -1.7515 -1.7515 -1.6998 -1.6998 -1.4934 -1.4934 -1.4792 -1.4792 -1.2805 -1.2805 -1.0856 -1.0856 -0.9045 -0.9045 -0.8340 -0.8340 -0.5000 -0.5000 -0.4640 -0.4640 -0.3426 -0.3426 -0.2191 -0.2191 0.4099 0.4099 0.6510 0.6510 1.3608 1.3608 1.5252 1.5252 2.3894 2.3894 2.4588 2.4588 2.6107 2.6107 2.6511 2.6511 5.9571 5.9571 6.1061 6.1061 7.0597 7.0597 7.2027 7.2027 7.4277 7.4277 7.5115 7.5115 7.6921 7.6921 7.8450 7.8450 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 10033 PWs) bands (ev): -14.7113 -14.7113 -14.6511 -14.6511 -14.6223 -14.6223 -14.5626 -14.5626 -10.8794 -10.8794 -10.7862 -10.7862 -10.6550 -10.6550 -10.5611 -10.5611 -5.0457 -5.0457 -5.0137 -5.0137 -4.2134 -4.2134 -4.1239 -4.1239 -4.0639 -4.0639 -3.8906 -3.8906 -3.8115 -3.8115 -3.6042 -3.6042 -2.9172 -2.9172 -2.7296 -2.7296 -2.3604 -2.3604 -2.3450 -2.3450 -2.1666 -2.1666 -2.0923 -2.0923 -1.5810 -1.5810 -1.5066 -1.5066 -1.3074 -1.3074 -1.0484 -1.0484 -0.7522 -0.7522 -0.7038 -0.7038 -0.6861 -0.6861 -0.6097 -0.6097 -0.5059 -0.5059 -0.3935 -0.3935 -0.3459 -0.3459 -0.3193 -0.3193 0.8889 0.8889 0.9251 0.9251 1.1653 1.1653 1.4069 1.4069 2.1935 2.1935 2.3181 2.3181 2.3260 2.3260 2.3908 2.3908 5.3630 5.3630 5.3845 5.3845 6.5586 6.5586 6.8167 6.8167 6.9378 6.9378 7.0965 7.0965 7.3235 7.3235 7.4442 7.4442 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1211 ( 10032 PWs) bands (ev): -14.7017 -14.7017 -14.6760 -14.6760 -14.5975 -14.5975 -14.5721 -14.5721 -10.8620 -10.8620 -10.8183 -10.8183 -10.6227 -10.6227 -10.5787 -10.5787 -5.0388 -5.0388 -5.0217 -5.0217 -4.2039 -4.2039 -4.1605 -4.1605 -4.0156 -4.0156 -3.8966 -3.8966 -3.7866 -3.7866 -3.6614 -3.6614 -2.8647 -2.8647 -2.7650 -2.7650 -2.3551 -2.3551 -2.3473 -2.3473 -2.1534 -2.1534 -2.1070 -2.1070 -1.5834 -1.5834 -1.5494 -1.5494 -1.1818 -1.1818 -1.0057 -1.0057 -0.9045 -0.9045 -0.8077 -0.8077 -0.6261 -0.6261 -0.6026 -0.6026 -0.4549 -0.4549 -0.3891 -0.3891 -0.3371 -0.3371 -0.3263 -0.3263 0.8943 0.8943 0.9106 0.9106 1.2357 1.2357 1.3545 1.3545 2.2267 2.2267 2.2851 2.2851 2.3463 2.3463 2.3754 2.3754 5.3558 5.3558 5.3666 5.3666 6.6424 6.6424 6.7813 6.7813 6.9495 6.9495 7.0454 7.0454 7.3761 7.3761 7.4407 7.4407 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1726-0.0064 ( 10039 PWs) bands (ev): -14.7041 -14.7041 -14.6456 -14.6456 -14.6187 -14.6187 -14.5603 -14.5603 -10.9355 -10.9355 -10.8068 -10.8068 -10.6843 -10.6843 -10.5522 -10.5522 -4.9872 -4.9872 -4.9720 -4.9720 -4.1575 -4.1575 -4.1008 -4.1008 -3.9349 -3.9349 -3.8280 -3.8280 -3.6739 -3.6739 -3.4056 -3.4056 -2.8305 -2.8305 -2.6674 -2.6674 -2.3107 -2.3107 -2.2620 -2.2620 -2.1912 -2.1912 -2.1187 -2.1187 -1.6748 -1.6748 -1.5717 -1.5717 -1.3178 -1.3178 -1.2005 -1.2005 -1.0001 -1.0001 -0.9406 -0.9406 -0.8665 -0.8665 -0.7237 -0.7237 -0.5568 -0.5568 -0.4876 -0.4876 -0.4409 -0.4409 -0.2955 -0.2955 0.6052 0.6052 0.7586 0.7586 1.2220 1.2220 1.4092 1.4092 2.1829 2.1829 2.2616 2.2616 2.3706 2.3706 2.5085 2.5085 5.6222 5.6222 5.6915 5.6915 6.7785 6.7785 6.9890 6.9890 7.2327 7.2327 7.3974 7.3974 7.5611 7.5611 7.6672 7.6672 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1726 0.1147 ( 10038 PWs) bands (ev): -14.6950 -14.6950 -14.6698 -14.6698 -14.5945 -14.5945 -14.5696 -14.5696 -10.9072 -10.9072 -10.8633 -10.8633 -10.6271 -10.6271 -10.5813 -10.5813 -4.9872 -4.9872 -4.9717 -4.9717 -4.1547 -4.1547 -4.1054 -4.1054 -3.9459 -3.9459 -3.8305 -3.8305 -3.5994 -3.5994 -3.4812 -3.4812 -2.8095 -2.8095 -2.6694 -2.6694 -2.3111 -2.3111 -2.2489 -2.2489 -2.1855 -2.1855 -2.1315 -2.1315 -1.6656 -1.6656 -1.5820 -1.5820 -1.4108 -1.4108 -1.1489 -1.1489 -0.9609 -0.9609 -0.8966 -0.8966 -0.7914 -0.7914 -0.7580 -0.7580 -0.6885 -0.6885 -0.5491 -0.5491 -0.3269 -0.3269 -0.3041 -0.3041 0.5872 0.5872 0.7616 0.7616 1.2995 1.2995 1.3660 1.3660 2.1724 2.1724 2.2044 2.2044 2.4266 2.4266 2.4947 2.4947 5.6301 5.6301 5.6948 5.6948 6.7975 6.7975 7.0544 7.0544 7.1546 7.1546 7.3535 7.3535 7.5035 7.5035 7.7568 7.7568 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1726-0.1275 ( 10032 PWs) bands (ev): -14.6947 -14.6947 -14.6702 -14.6702 -14.5943 -14.5943 -14.5696 -14.5696 -10.9196 -10.9196 -10.8437 -10.8437 -10.6469 -10.6469 -10.5685 -10.5685 -4.9860 -4.9860 -4.9732 -4.9732 -4.1526 -4.1526 -4.1109 -4.1109 -3.9402 -3.9402 -3.7972 -3.7972 -3.6719 -3.6719 -3.4485 -3.4485 -2.7567 -2.7567 -2.7167 -2.7167 -2.2989 -2.2989 -2.2562 -2.2562 -2.2072 -2.2072 -2.1225 -2.1225 -1.6856 -1.6856 -1.5759 -1.5759 -1.3199 -1.3199 -1.1112 -1.1112 -1.0562 -1.0562 -0.9462 -0.9462 -0.8944 -0.8944 -0.7055 -0.7055 -0.6024 -0.6024 -0.5039 -0.5039 -0.3915 -0.3915 -0.2838 -0.2838 0.6437 0.6437 0.6913 0.6913 1.2252 1.2252 1.4699 1.4699 2.1493 2.1493 2.2272 2.2272 2.3825 2.3825 2.5308 2.5308 5.5877 5.5877 5.7232 5.7232 6.7836 6.7836 6.9871 6.9871 7.1687 7.1687 7.4136 7.4136 7.5655 7.5655 7.8261 7.8261 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3451 0.0128 ( 10050 PWs) bands (ev): -14.6969 -14.6969 -14.6402 -14.6402 -14.6151 -14.6151 -14.5581 -14.5581 -10.9862 -10.9862 -10.8285 -10.8285 -10.7117 -10.7117 -10.5482 -10.5482 -4.9545 -4.9545 -4.9435 -4.9435 -4.1096 -4.1096 -4.0746 -4.0746 -3.7416 -3.7416 -3.6321 -3.6321 -3.5086 -3.5086 -3.1970 -3.1970 -2.7417 -2.7417 -2.6533 -2.6533 -2.4426 -2.4426 -2.3361 -2.3361 -2.0588 -2.0588 -1.8859 -1.8859 -1.8072 -1.8072 -1.5779 -1.5779 -1.5425 -1.5425 -1.4914 -1.4914 -1.3743 -1.3743 -1.1079 -1.1079 -1.0252 -1.0252 -0.9049 -0.9049 -0.5339 -0.5339 -0.4880 -0.4880 -0.3446 -0.3446 -0.2277 -0.2277 0.3832 0.3832 0.6358 0.6358 0.9858 0.9858 1.4100 1.4100 2.1469 2.1469 2.2433 2.2433 2.3913 2.3913 2.6080 2.6080 6.0345 6.0345 6.1124 6.1124 7.3137 7.3137 7.4605 7.4605 7.5462 7.5462 7.7456 7.7456 7.8259 7.8259 7.8926 7.8927 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3451 0.1339 ( 10033 PWs) bands (ev): -14.6879 -14.6879 -14.6640 -14.6640 -14.5912 -14.5912 -14.5671 -14.5671 -10.9599 -10.9599 -10.8900 -10.8900 -10.6487 -10.6487 -10.5760 -10.5760 -4.9524 -4.9524 -4.9453 -4.9453 -4.1013 -4.1013 -4.0838 -4.0838 -3.7290 -3.7290 -3.6810 -3.6810 -3.4169 -3.4169 -3.2726 -3.2726 -2.7050 -2.7050 -2.6638 -2.6638 -2.4140 -2.4140 -2.3592 -2.3592 -2.0262 -2.0262 -1.9377 -1.9377 -1.7851 -1.7851 -1.6937 -1.6937 -1.4858 -1.4858 -1.4533 -1.4533 -1.3396 -1.3396 -1.2231 -1.2231 -0.9212 -0.9212 -0.8374 -0.8374 -0.6249 -0.6249 -0.5558 -0.5558 -0.2752 -0.2752 -0.2255 -0.2255 0.4248 0.4248 0.5433 0.5433 1.1375 1.1375 1.3458 1.3458 2.0907 2.0907 2.1686 2.1686 2.4990 2.4990 2.5950 2.5950 6.0615 6.0615 6.1040 6.1040 7.3306 7.3306 7.3971 7.3971 7.6255 7.6255 7.7343 7.7343 7.7952 7.7952 7.8511 7.8511 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 0.0000 0.0000 0.0000 0.0000 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 ( 10023 PWs) bands (ev): -14.6710 -14.6710 -14.6358 -14.6358 -14.6191 -14.6191 -14.5851 -14.5851 -10.8078 -10.8078 -10.7515 -10.7515 -10.6053 -10.6053 -10.5510 -10.5510 -5.0235 -5.0235 -5.0052 -5.0052 -4.1555 -4.1555 -4.1146 -4.1146 -3.9984 -3.9984 -3.8241 -3.8241 -3.7500 -3.7500 -3.6501 -3.6501 -2.8583 -2.8583 -2.7410 -2.7410 -2.3466 -2.3466 -2.3269 -2.3269 -2.0719 -2.0719 -1.9660 -1.9660 -1.8134 -1.8134 -1.5918 -1.5918 -1.4084 -1.4084 -1.3006 -1.3006 -1.0403 -1.0403 -0.7705 -0.7705 -0.6544 -0.6544 -0.5963 -0.5963 -0.4641 -0.4641 -0.4493 -0.4493 -0.3832 -0.3832 -0.3692 -0.3692 0.8223 0.8223 0.8932 0.8932 1.0576 1.0576 1.1798 1.1798 1.7412 1.7412 1.7591 1.7591 2.2611 2.2611 2.3255 2.3255 5.2624 5.2624 5.2745 5.2745 6.4644 6.4644 6.5924 6.5924 7.0190 7.0190 7.1134 7.1134 7.2042 7.2042 7.3571 7.3571 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 0.0000 0.0000 0.0000 0.0000 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 0.1211 ( 10014 PWs) bands (ev): -14.6654 -14.6654 -14.6503 -14.6503 -14.6049 -14.6049 -14.5905 -14.5905 -10.7963 -10.7963 -10.7689 -10.7689 -10.5884 -10.5884 -10.5621 -10.5621 -5.0220 -5.0220 -5.0073 -5.0073 -4.1503 -4.1503 -4.1272 -4.1272 -3.9658 -3.9658 -3.8556 -3.8556 -3.7345 -3.7345 -3.6656 -3.6656 -2.8312 -2.8312 -2.7618 -2.7618 -2.3436 -2.3436 -2.3260 -2.3260 -2.0547 -2.0547 -1.9819 -1.9819 -1.7760 -1.7760 -1.6470 -1.6470 -1.4376 -1.4376 -1.2285 -1.2285 -1.0690 -1.0690 -0.8285 -0.8285 -0.6011 -0.6011 -0.5643 -0.5643 -0.5021 -0.5021 -0.4151 -0.4151 -0.3970 -0.3970 -0.3811 -0.3811 0.8382 0.8382 0.8725 0.8725 1.0887 1.0887 1.1496 1.1496 1.7442 1.7442 1.7572 1.7572 2.2799 2.2799 2.3127 2.3127 5.2540 5.2540 5.2903 5.2903 6.5249 6.5249 6.6047 6.6047 7.0248 7.0248 7.0703 7.0703 7.1591 7.1591 7.2829 7.2829 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.0064 ( 10012 PWs) bands (ev): -14.6653 -14.6653 -14.6310 -14.6310 -14.6154 -14.6154 -14.5821 -14.5821 -10.8454 -10.8454 -10.7677 -10.7677 -10.6370 -10.6370 -10.5608 -10.5608 -4.9702 -4.9702 -4.9599 -4.9599 -4.1283 -4.1283 -4.0870 -4.0870 -3.8528 -3.8528 -3.7619 -3.7619 -3.6210 -3.6210 -3.4638 -3.4638 -2.7691 -2.7691 -2.6648 -2.6648 -2.2889 -2.2889 -2.2489 -2.2489 -2.1462 -2.1462 -2.0348 -2.0348 -1.8369 -1.8369 -1.5793 -1.5793 -1.4265 -1.4265 -1.2749 -1.2749 -1.1714 -1.1714 -1.0077 -1.0077 -0.9103 -0.9103 -0.7575 -0.7575 -0.6602 -0.6602 -0.5108 -0.5108 -0.4060 -0.4060 -0.3533 -0.3533 0.4709 0.4709 0.6849 0.6849 1.0582 1.0582 1.0965 1.0965 1.5328 1.5328 1.7826 1.7826 2.3735 2.3735 2.5139 2.5139 5.5172 5.5172 5.5844 5.5844 6.7247 6.7247 6.9528 6.9528 7.2043 7.2043 7.3953 7.3953 7.6518 7.6519 7.7178 7.7179 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 0.0000 0.0000 0.0000 0.0000 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 0.1726 0.1147 ( 10006 PWs) bands (ev): -14.6599 -14.6599 -14.6451 -14.6451 -14.6016 -14.6016 -14.5873 -14.5873 -10.8264 -10.8264 -10.7988 -10.7988 -10.6064 -10.6064 -10.5791 -10.5791 -4.9719 -4.9719 -4.9582 -4.9582 -4.1296 -4.1296 -4.0864 -4.0864 -3.8504 -3.8504 -3.7676 -3.7676 -3.5955 -3.5955 -3.4916 -3.4916 -2.7660 -2.7660 -2.6647 -2.6647 -2.2875 -2.2875 -2.2470 -2.2470 -2.1223 -2.1223 -2.0476 -2.0476 -1.7940 -1.7940 -1.6303 -1.6303 -1.4461 -1.4461 -1.3294 -1.3294 -1.1416 -1.1416 -0.9237 -0.9237 -0.8776 -0.8776 -0.7942 -0.7942 -0.6753 -0.6753 -0.5875 -0.5875 -0.3868 -0.3868 -0.3267 -0.3267 0.5137 0.5137 0.6237 0.6237 1.0207 1.0207 1.1725 1.1725 1.6040 1.6040 1.6817 1.6817 2.4340 2.4340 2.4722 2.4722 5.5363 5.5363 5.5682 5.5682 6.7579 6.7579 7.0063 7.0063 7.2290 7.2290 7.3031 7.3031 7.5868 7.5869 7.6809 7.6812 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.1275 ( 10018 PWs) bands (ev): -14.6598 -14.6598 -14.6453 -14.6453 -14.6014 -14.6014 -14.5874 -14.5874 -10.8366 -10.8366 -10.7839 -10.7839 -10.6220 -10.6220 -10.5683 -10.5683 -4.9717 -4.9717 -4.9586 -4.9586 -4.1285 -4.1285 -4.0863 -4.0863 -3.8546 -3.8546 -3.7532 -3.7532 -3.6193 -3.6193 -3.4818 -3.4818 -2.7377 -2.7377 -2.6873 -2.6873 -2.2847 -2.2847 -2.2426 -2.2426 -2.1481 -2.1481 -2.0382 -2.0382 -1.7934 -1.7934 -1.6446 -1.6446 -1.4155 -1.4155 -1.2616 -1.2616 -1.1962 -1.1962 -1.0372 -1.0372 -0.8440 -0.8440 -0.7516 -0.7516 -0.6825 -0.6825 -0.5090 -0.5090 -0.4263 -0.4263 -0.3395 -0.3395 0.4889 0.4889 0.6458 0.6458 0.9912 0.9912 1.1928 1.1928 1.5373 1.5373 1.7846 1.7846 2.3508 2.3508 2.5273 2.5273 5.5321 5.5321 5.5811 5.5811 6.7045 6.7045 6.9867 6.9867 7.1842 7.1842 7.3828 7.3828 7.6064 7.6064 7.6746 7.6746 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3451 0.0128 ( 10022 PWs) bands (ev): -14.6596 -14.6596 -14.6263 -14.6263 -14.6116 -14.6116 -14.5792 -14.5792 -10.8808 -10.8808 -10.7861 -10.7861 -10.6653 -10.6653 -10.5725 -10.5725 -4.9381 -4.9381 -4.9318 -4.9318 -4.0683 -4.0683 -4.0522 -4.0522 -3.6795 -3.6795 -3.6031 -3.6031 -3.4513 -3.4513 -3.2661 -3.2661 -2.6817 -2.6817 -2.6212 -2.6212 -2.4193 -2.4193 -2.3415 -2.3415 -2.0633 -2.0633 -1.9946 -1.9946 -1.6630 -1.6630 -1.6356 -1.6356 -1.5263 -1.5263 -1.4796 -1.4796 -1.3396 -1.3396 -1.2201 -1.2201 -1.1388 -1.1388 -0.9419 -0.9419 -0.7316 -0.7316 -0.5122 -0.5122 -0.3309 -0.3309 -0.2773 -0.2773 0.2878 0.2878 0.4266 0.4266 0.7758 0.7758 0.9361 0.9361 1.4680 1.4680 1.7735 1.7735 2.4341 2.4341 2.6598 2.6598 5.9372 5.9372 6.0323 6.0323 7.5273 7.5273 7.5418 7.5418 7.6057 7.6057 7.7572 7.7572 7.8391 7.8391 7.9410 7.9411 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3451 0.1339 ( 9997 PWs) bands (ev): -14.6543 -14.6543 -14.6401 -14.6401 -14.5979 -14.5979 -14.5842 -14.5842 -10.8633 -10.8633 -10.8191 -10.8191 -10.6328 -10.6328 -10.5895 -10.5895 -4.9388 -4.9388 -4.9310 -4.9310 -4.0653 -4.0653 -4.0554 -4.0554 -3.6666 -3.6666 -3.6312 -3.6312 -3.4008 -3.4008 -3.3106 -3.3106 -2.6769 -2.6769 -2.6328 -2.6328 -2.3906 -2.3906 -2.3517 -2.3517 -2.0348 -2.0348 -1.9987 -1.9987 -1.6571 -1.6571 -1.6020 -1.6020 -1.5488 -1.5488 -1.5221 -1.5221 -1.3451 -1.3451 -1.2944 -1.2944 -1.0643 -1.0643 -0.9208 -0.9208 -0.7307 -0.7307 -0.5536 -0.5536 -0.3270 -0.3270 -0.2659 -0.2659 0.3056 0.3056 0.3886 0.3886 0.7641 0.7641 1.0109 1.0109 1.4385 1.4385 1.7533 1.7533 2.4852 2.4852 2.6286 2.6286 5.9636 5.9636 6.0127 6.0127 7.5130 7.5130 7.5349 7.5349 7.6647 7.6648 7.7296 7.7296 7.8186 7.8186 7.9010 7.9010 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 0.0000 0.0000 0.0000 0.0000 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 ( 10016 PWs) bands (ev): -14.6237 -14.6237 -14.6237 -14.6237 -14.6228 -14.6228 -14.6228 -14.6228 -10.7537 -10.7537 -10.7537 -10.7537 -10.5617 -10.5617 -10.5617 -10.5617 -5.0104 -5.0104 -5.0104 -5.0104 -4.1220 -4.1220 -4.1220 -4.1220 -3.8563 -3.8563 -3.8563 -3.8563 -3.7061 -3.7061 -3.7061 -3.7061 -2.8060 -2.8060 -2.8060 -2.8060 -2.3336 -2.3336 -2.3336 -2.3336 -1.9685 -1.9685 -1.9685 -1.9685 -1.7942 -1.7942 -1.7942 -1.7942 -1.3358 -1.3358 -1.3358 -1.3358 -1.0848 -1.0848 -1.0848 -1.0848 -0.5920 -0.5920 -0.5920 -0.5920 -0.4530 -0.4530 -0.4530 -0.4530 -0.3994 -0.3994 -0.3994 -0.3994 0.8510 0.8510 0.8510 0.8510 0.9907 0.9907 0.9907 0.9907 1.5370 1.5370 1.5370 1.5370 2.3365 2.3365 2.3365 2.3365 5.1254 5.1254 5.1254 5.1254 6.3853 6.3853 6.3853 6.3853 6.9939 6.9939 6.9939 6.9939 7.2268 7.2268 7.2268 7.2268 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 0.0000 0.0000 0.0000 0.0000 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 0.1211 ( 10012 PWs) bands (ev): -14.6236 -14.6236 -14.6235 -14.6235 -14.6229 -14.6229 -14.6229 -14.6229 -10.7538 -10.7538 -10.7536 -10.7536 -10.5620 -10.5620 -10.5615 -10.5615 -5.0174 -5.0174 -5.0037 -5.0037 -4.1275 -4.1275 -4.1171 -4.1171 -3.8440 -3.8440 -3.8439 -3.8439 -3.7246 -3.7246 -3.7161 -3.7161 -2.8209 -2.8209 -2.7871 -2.7871 -2.3406 -2.3406 -2.3225 -2.3225 -2.0054 -2.0054 -1.9000 -1.9000 -1.7583 -1.7583 -1.7242 -1.7242 -1.5352 -1.5352 -1.5347 -1.5347 -0.9019 -0.9019 -0.8699 -0.8699 -0.5891 -0.5891 -0.5888 -0.5888 -0.5096 -0.5096 -0.5067 -0.5067 -0.4219 -0.4219 -0.4062 -0.4062 0.8527 0.8527 0.8572 0.8572 0.9744 0.9744 0.9774 0.9774 1.5327 1.5327 1.5398 1.5398 2.3363 2.3363 2.3407 2.3407 5.1559 5.1559 5.1667 5.1667 6.4178 6.4178 6.4436 6.4436 6.9387 6.9387 6.9755 6.9755 7.1926 7.1926 7.2066 7.2066 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.0064 ( 10008 PWs) bands (ev): -14.6203 -14.6203 -14.6203 -14.6203 -14.6179 -14.6179 -14.6179 -14.6179 -10.7734 -10.7734 -10.7734 -10.7734 -10.5891 -10.5891 -10.5891 -10.5891 -4.9607 -4.9607 -4.9603 -4.9603 -4.1021 -4.1021 -4.0963 -4.0963 -3.7580 -3.7580 -3.7473 -3.7473 -3.5529 -3.5529 -3.5528 -3.5528 -2.7164 -2.7164 -2.7158 -2.7158 -2.2794 -2.2794 -2.2669 -2.2669 -2.0744 -2.0744 -2.0605 -2.0605 -1.7711 -1.7711 -1.7499 -1.7499 -1.3950 -1.3950 -1.3945 -1.3945 -1.0737 -1.0737 -1.0575 -1.0575 -0.8426 -0.8426 -0.8307 -0.8307 -0.7139 -0.7139 -0.7108 -0.7108 -0.3465 -0.3465 -0.3432 -0.3432 0.4854 0.4854 0.5042 0.5042 1.0187 1.0187 1.0198 1.0198 1.3950 1.3950 1.4062 1.4062 2.4680 2.4680 2.4708 2.4708 5.4411 5.4411 5.4567 5.4567 6.7003 6.7003 6.7295 6.7295 7.3354 7.3354 7.3525 7.3525 7.5215 7.5215 7.5490 7.5490 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 0.0000 0.0000 0.0000 0.0000 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 0.1726 0.1147 ( 9982 PWs) bands (ev): -14.6202 -14.6202 -14.6202 -14.6202 -14.6180 -14.6180 -14.6180 -14.6180 -10.7735 -10.7735 -10.7733 -10.7733 -10.5893 -10.5893 -10.5889 -10.5889 -4.9663 -4.9663 -4.9550 -4.9550 -4.1078 -4.1078 -4.0911 -4.0911 -3.7548 -3.7548 -3.7374 -3.7374 -3.5631 -3.5631 -3.5576 -3.5576 -2.7466 -2.7466 -2.6930 -2.6930 -2.2790 -2.2790 -2.2668 -2.2668 -2.1033 -2.1033 -2.0188 -2.0188 -1.7469 -1.7469 -1.7160 -1.7160 -1.4017 -1.4017 -1.4004 -1.4004 -1.1833 -1.1833 -1.1591 -1.1591 -0.8170 -0.8170 -0.7733 -0.7733 -0.5678 -0.5678 -0.5664 -0.5664 -0.4417 -0.4417 -0.4363 -0.4363 0.4926 0.4926 0.5098 0.5098 0.8619 0.8619 0.8770 0.8770 1.5726 1.5726 1.5754 1.5754 2.4306 2.4306 2.4397 2.4397 5.4290 5.4290 5.4352 5.4352 6.7757 6.7757 6.7842 6.7842 7.3438 7.3438 7.3607 7.3607 7.4570 7.4570 7.4656 7.4656 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 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.1275 ( 10000 PWs) bands (ev): -14.6203 -14.6203 -14.6202 -14.6202 -14.6180 -14.6180 -14.6179 -14.6179 -10.7735 -10.7735 -10.7733 -10.7733 -10.5893 -10.5893 -10.5889 -10.5889 -4.9664 -4.9664 -4.9547 -4.9547 -4.1044 -4.1044 -4.0935 -4.0935 -3.7517 -3.7517 -3.7454 -3.7454 -3.5610 -3.5610 -3.5561 -3.5561 -2.7447 -2.7447 -2.6902 -2.6902 -2.2743 -2.2743 -2.2741 -2.2741 -2.0943 -2.0943 -2.0244 -2.0244 -1.7168 -1.7168 -1.7153 -1.7153 -1.4844 -1.4844 -1.4703 -1.4703 -1.1086 -1.1086 -1.0729 -1.0729 -0.7965 -0.7965 -0.7595 -0.7595 -0.6609 -0.6609 -0.6549 -0.6549 -0.3952 -0.3952 -0.3946 -0.3946 0.5383 0.5383 0.5436 0.5436 0.8855 0.8855 0.8966 0.8966 1.4714 1.4714 1.4789 1.4789 2.4771 2.4771 2.4824 2.4824 5.4485 5.4485 5.4580 5.4580 6.7137 6.7137 6.7375 6.7375 7.3214 7.3214 7.3620 7.3620 7.4665 7.4665 7.5025 7.5025 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3451 0.0128 ( 9992 PWs) bands (ev): -14.6174 -14.6174 -14.6174 -14.6174 -14.6125 -14.6125 -14.6125 -14.6125 -10.7935 -10.7935 -10.7935 -10.7935 -10.6155 -10.6155 -10.6155 -10.6155 -4.9298 -4.9298 -4.9298 -4.9298 -4.0482 -4.0482 -4.0482 -4.0482 -3.6124 -3.6124 -3.6124 -3.6124 -3.3528 -3.3528 -3.3528 -3.3528 -2.6548 -2.6548 -2.6548 -2.6548 -2.3684 -2.3684 -2.3684 -2.3684 -2.0702 -2.0702 -2.0702 -2.0702 -1.6351 -1.6351 -1.6351 -1.6351 -1.4975 -1.4975 -1.4975 -1.4975 -1.3096 -1.3096 -1.3096 -1.3096 -0.9466 -0.9466 -0.9466 -0.9466 -0.7838 -0.7838 -0.7838 -0.7838 -0.2841 -0.2841 -0.2841 -0.2841 0.2177 0.2177 0.2177 0.2177 0.8815 0.8815 0.8815 0.8815 1.2231 1.2231 1.2231 1.2231 2.6195 2.6195 2.6195 2.6195 5.8979 5.8979 5.8979 5.8979 7.5327 7.5327 7.5327 7.5327 7.6730 7.6730 7.6730 7.6730 7.7900 7.7900 7.7900 7.7901 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3451 0.1339 ( 10012 PWs) bands (ev): -14.6174 -14.6174 -14.6173 -14.6173 -14.6125 -14.6125 -14.6125 -14.6125 -10.7936 -10.7936 -10.7935 -10.7935 -10.6156 -10.6156 -10.6153 -10.6153 -4.9340 -4.9340 -4.9260 -4.9260 -4.0537 -4.0537 -4.0427 -4.0427 -3.6203 -3.6203 -3.5991 -3.5991 -3.3547 -3.3547 -3.3537 -3.3537 -2.7050 -2.7050 -2.6355 -2.6355 -2.3728 -2.3728 -2.3463 -2.3463 -2.0678 -2.0678 -2.0564 -2.0564 -1.6360 -1.6360 -1.6237 -1.6237 -1.5007 -1.5007 -1.4894 -1.4894 -1.2810 -1.2810 -1.2696 -1.2696 -1.0803 -1.0803 -1.0503 -1.0503 -0.6443 -0.6443 -0.6439 -0.6439 -0.3420 -0.3420 -0.3370 -0.3370 0.2739 0.2739 0.2758 0.2758 0.5850 0.5850 0.5911 0.5911 1.5334 1.5334 1.5361 1.5361 2.5281 2.5281 2.5406 2.5406 5.8884 5.8884 5.9026 5.9026 7.4802 7.4802 7.4919 7.4919 7.6793 7.6793 7.6894 7.6894 7.8415 7.8415 7.8518 7.8518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7078 ev ! total energy = -413.74585369 Ry Harris-Foulkes estimate = -413.74585370 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.06972353 Ry hartree contribution = 110.42126375 Ry xc contribution = -130.36013909 Ry ewald contribution = -255.73725483 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgC2xSeNx2.save init_run : 4.40s CPU 4.63s WALL ( 1 calls) electrons : 122.67s CPU 124.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.69s CPU 3.80s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 107.59s CPU 108.96s WALL ( 10 calls) sum_band : 13.88s CPU 14.40s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.04s CPU 1.48s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 588 calls) cegterg : 105.87s CPU 107.02s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.06s WALL ( 280 calls) addusdens : 0.74s CPU 1.10s WALL ( 10 calls) Called by *egterg: h_psi : 69.30s CPU 70.51s WALL ( 1231 calls) s_psi : 3.32s CPU 3.32s WALL ( 1231 calls) g_psi : 0.10s CPU 0.10s WALL ( 923 calls) cdiaghg : 25.06s CPU 25.11s WALL ( 1203 calls) cegterg:over : 4.69s CPU 4.67s WALL ( 923 calls) cegterg:upda : 2.94s CPU 2.95s WALL ( 923 calls) cegterg:last : 1.18s CPU 1.20s WALL ( 294 calls) cdiaghg:chol : 1.12s CPU 1.16s WALL ( 1203 calls) cdiaghg:inve : 0.84s CPU 0.81s WALL ( 1203 calls) cdiaghg:para : 1.54s CPU 1.64s WALL ( 2406 calls) Called by h_psi: h_psi:vloc : 61.30s CPU 62.41s WALL ( 1231 calls) h_psi:vnl : 7.85s CPU 7.94s WALL ( 1231 calls) add_vuspsi : 3.61s CPU 3.72s WALL ( 1231 calls) General routines calbec : 5.56s CPU 5.56s WALL ( 1511 calls) fft : 0.20s CPU 0.25s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 68.41s CPU 69.62s WALL ( 397568 calls) interpolate : 0.08s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 45.11s CPU 45.82s WALL ( 397977 calls) PWSCF : 2m14.80s CPU 2m21.53s WALL This run was terminated on: 4:26:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=