Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:23 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 70 30 8 5958 1732 252 Max 71 31 9 5968 1769 259 Sum 5043 2217 607 429389 126309 18319 bravais-lattice index = 14 lattice parameter (alat) = 7.9072 a.u. unit-cell volume = 2996.5215 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 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)= 7.907180 celldm(2)= 2.438186 celldm(3)= 2.485912 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.438186 0.000000 ) a(3) = ( 0.000000 0.000000 2.485912 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.410141 -0.000000 ) b(3) = ( 0.000000 0.000000 0.402267 ) 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 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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. # 5 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) S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 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) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1340890), wk = 0.0444444 k( 3) = ( 0.0000000 0.1367137 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1367137 0.1340890), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1340890), wk = 0.0888889 k( 7) = ( 0.2000000 0.1367137 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1367137 0.1340890), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1340890), wk = 0.0888889 k( 11) = ( 0.4000000 0.1367137 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1367137 0.1340890), wk = 0.0888889 k( 13) = ( 0.0000000 0.1367137 -0.1340890), wk = 0.0444444 k( 14) = ( -0.2000000 0.1367137 -0.1340890), wk = 0.0888889 k( 15) = ( -0.4000000 0.1367137 -0.1340890), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 429389 G-vectors FFT dimensions: ( 54, 125, 128) Smooth grid: 126309 G-vectors FFT dimensions: ( 36, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 460, 164) NL pseudopotentials 1.82 Mb ( 230, 520) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.05 Mb ( 5962) G-vector shells 0.02 Mb ( 2960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.60 Mb ( 460, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.60 Mb ( 520, 2, 164) Arrays for rho mixing 1.65 Mb ( 13500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.99933, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 28.1 secs total energy = -750.84343557 Ry Harris-Foulkes estimate = -753.13952898 Ry estimated scf accuracy < 2.97173205 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.5 total cpu time spent up to now is 49.0 secs total energy = -751.19541406 Ry Harris-Foulkes estimate = -753.39240159 Ry estimated scf accuracy < 4.71972909 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.3 total cpu time spent up to now is 66.6 secs total energy = -752.19715492 Ry Harris-Foulkes estimate = -752.36716091 Ry estimated scf accuracy < 0.41201646 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 3.3 total cpu time spent up to now is 83.0 secs total energy = -752.27904626 Ry Harris-Foulkes estimate = -752.29503213 Ry estimated scf accuracy < 0.03554656 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 5.0 total cpu time spent up to now is 103.4 secs total energy = -752.28801819 Ry Harris-Foulkes estimate = -752.29019482 Ry estimated scf accuracy < 0.00385931 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 6.0 total cpu time spent up to now is 127.3 secs total energy = -752.28967221 Ry Harris-Foulkes estimate = -752.29013447 Ry estimated scf accuracy < 0.00093642 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 143.2 secs total energy = -752.28992721 Ry Harris-Foulkes estimate = -752.28995123 Ry estimated scf accuracy < 0.00004779 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-08, avg # of iterations = 4.0 total cpu time spent up to now is 166.4 secs total energy = -752.28995680 Ry Harris-Foulkes estimate = -752.28995936 Ry estimated scf accuracy < 0.00000582 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 181.8 secs total energy = -752.28995823 Ry Harris-Foulkes estimate = -752.28995841 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 2.7 total cpu time spent up to now is 198.4 secs total energy = -752.28995836 Ry Harris-Foulkes estimate = -752.28995839 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.9 total cpu time spent up to now is 217.6 secs total energy = -752.28995838 Ry Harris-Foulkes estimate = -752.28995839 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.1 total cpu time spent up to now is 233.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15799 PWs) bands (ev): -14.5653 -14.5653 -14.5488 -14.5488 -14.5460 -14.5460 -14.5377 -14.5377 -11.5066 -11.5066 -11.4805 -11.4805 -11.2705 -11.2705 -11.2227 -11.2227 -10.8900 -10.8900 -10.8163 -10.8163 -10.7506 -10.7506 -10.7355 -10.7355 -4.7915 -4.7915 -4.7048 -4.7048 -4.6667 -4.6667 -4.5876 -4.5876 -3.7796 -3.7796 -3.7549 -3.7549 -3.7497 -3.7497 -3.7171 -3.7171 -3.5742 -3.5742 -3.5676 -3.5676 -3.3696 -3.3696 -3.3399 -3.3399 -2.7160 -2.7160 -2.6244 -2.6244 -2.4790 -2.4790 -2.4365 -2.4365 -2.2712 -2.2712 -2.2708 -2.2708 -2.2082 -2.2082 -2.1478 -2.1478 -2.0051 -2.0051 -1.9449 -1.9449 -1.9156 -1.9156 -1.8499 -1.8499 -1.7550 -1.7550 -1.7039 -1.7039 -1.6744 -1.6744 -1.4368 -1.4368 -1.3101 -1.3101 -1.0910 -1.0910 -0.8824 -0.8824 -0.7832 -0.7832 -0.6378 -0.6378 -0.5471 -0.5471 -0.5129 -0.5129 -0.4308 -0.4308 0.2165 0.2165 0.2750 0.2750 0.3739 0.3739 0.5443 0.5443 0.7204 0.7204 1.0466 1.0466 1.1055 1.1055 1.1524 1.1524 1.2246 1.2246 1.4313 1.4313 1.6617 1.6617 1.7008 1.7008 1.8061 1.8061 1.8092 1.8092 1.8511 1.8511 2.1177 2.1177 2.3942 2.3942 2.5462 2.5462 2.6119 2.6119 2.8287 2.8287 5.4540 5.4540 5.6884 5.6884 6.1210 6.1210 6.4252 6.4252 7.3270 7.3270 7.8212 7.8212 7.8820 7.8820 8.0453 8.0453 8.1287 8.1287 8.2084 8.2084 8.4128 8.4128 8.4543 8.4543 8.5873 8.5873 8.6203 8.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1341 ( 15818 PWs) bands (ev): -14.5621 -14.5621 -14.5548 -14.5548 -14.5420 -14.5420 -14.5389 -14.5389 -11.4953 -11.4953 -11.4821 -11.4821 -11.2635 -11.2635 -11.2390 -11.2390 -10.9055 -10.9055 -10.8720 -10.8720 -10.7120 -10.7120 -10.7004 -10.7004 -4.7658 -4.7658 -4.7066 -4.7066 -4.6762 -4.6762 -4.6161 -4.6161 -3.7755 -3.7755 -3.7638 -3.7638 -3.7437 -3.7437 -3.7269 -3.7269 -3.5844 -3.5844 -3.5767 -3.5767 -3.3613 -3.3613 -3.3456 -3.3456 -2.7189 -2.7189 -2.6800 -2.6800 -2.5094 -2.5094 -2.4419 -2.4419 -2.3015 -2.3015 -2.2919 -2.2919 -2.1448 -2.1448 -2.0924 -2.0924 -2.0562 -2.0562 -2.0003 -2.0003 -1.8830 -1.8830 -1.8619 -1.8619 -1.7067 -1.7067 -1.6861 -1.6861 -1.5111 -1.5111 -1.4147 -1.4147 -1.2313 -1.2313 -0.9643 -0.9643 -0.8482 -0.8482 -0.8275 -0.8275 -0.7064 -0.7064 -0.5724 -0.5724 -0.5090 -0.5090 -0.4600 -0.4600 0.1890 0.1890 0.2094 0.2094 0.3727 0.3727 0.4551 0.4551 0.7784 0.7784 0.9393 0.9393 0.9947 0.9947 1.0777 1.0777 1.2717 1.2717 1.3740 1.3740 1.6687 1.6687 1.6891 1.6891 1.8471 1.8471 1.8658 1.8658 1.9426 1.9426 2.0650 2.0650 2.4141 2.4141 2.4680 2.4680 2.7227 2.7227 2.8090 2.8090 5.7826 5.7826 5.8562 5.8562 6.0832 6.0832 6.2769 6.2769 7.5188 7.5188 7.7517 7.7517 7.8003 7.8003 7.8850 7.8850 8.0760 8.0760 8.1313 8.1313 8.4694 8.4694 8.5129 8.5129 8.5629 8.5629 8.6714 8.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1367-0.0000 ( 15836 PWs) bands (ev): -14.5611 -14.5611 -14.5529 -14.5529 -14.5440 -14.5440 -14.5398 -14.5398 -11.5047 -11.5047 -11.4925 -11.4925 -11.2524 -11.2524 -11.2296 -11.2296 -10.8763 -10.8763 -10.8407 -10.8407 -10.7408 -10.7408 -10.7346 -10.7346 -4.7739 -4.7739 -4.7294 -4.7294 -4.6524 -4.6524 -4.6107 -4.6107 -3.7723 -3.7723 -3.7584 -3.7584 -3.7466 -3.7466 -3.7239 -3.7239 -3.5575 -3.5575 -3.5043 -3.5043 -3.4243 -3.4243 -3.3975 -3.3975 -2.7051 -2.7051 -2.6073 -2.6073 -2.5664 -2.5664 -2.4957 -2.4957 -2.2853 -2.2853 -2.2419 -2.2419 -2.2262 -2.2262 -2.1503 -2.1503 -1.9324 -1.9324 -1.9207 -1.9207 -1.8589 -1.8589 -1.8322 -1.8322 -1.7039 -1.7039 -1.6503 -1.6503 -1.5678 -1.5678 -1.4913 -1.4913 -1.2507 -1.2507 -1.1753 -1.1753 -0.7877 -0.7877 -0.6989 -0.6989 -0.6035 -0.6035 -0.5950 -0.5950 -0.5508 -0.5508 -0.5071 -0.5071 0.0931 0.0931 0.1164 0.1164 0.3746 0.3746 0.4518 0.4518 0.8293 0.8293 1.0099 1.0099 1.0526 1.0526 1.0630 1.0630 1.2686 1.2686 1.3724 1.3724 1.6798 1.6798 1.6973 1.6973 1.8590 1.8590 1.8671 1.8671 1.9596 1.9596 2.1214 2.1214 2.4140 2.4140 2.5399 2.5399 2.6654 2.6654 2.7929 2.7929 5.5646 5.5646 5.6951 5.6951 6.2400 6.2400 6.4030 6.4030 7.3409 7.3409 7.6185 7.6185 8.0036 8.0036 8.0508 8.0508 8.1197 8.1197 8.2027 8.2027 8.2686 8.2686 8.3386 8.3386 8.4513 8.4513 8.5264 8.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1367 0.1341 ( 15816 PWs) bands (ev): -14.5589 -14.5589 -14.5546 -14.5546 -14.5432 -14.5432 -14.5410 -14.5410 -11.4957 -11.4957 -11.4895 -11.4895 -11.2538 -11.2538 -11.2420 -11.2420 -10.8957 -10.8957 -10.8784 -10.8784 -10.7099 -10.7099 -10.7038 -10.7038 -4.7560 -4.7560 -4.7281 -4.7281 -4.6599 -4.6599 -4.6314 -4.6314 -3.7726 -3.7726 -3.7634 -3.7634 -3.7455 -3.7455 -3.7332 -3.7332 -3.5521 -3.5521 -3.5262 -3.5262 -3.4234 -3.4234 -3.4098 -3.4098 -2.7037 -2.7037 -2.6683 -2.6683 -2.5712 -2.5712 -2.5339 -2.5339 -2.2684 -2.2684 -2.2380 -2.2380 -2.1974 -2.1974 -2.1500 -2.1500 -1.9260 -1.9260 -1.9124 -1.9124 -1.8708 -1.8708 -1.8510 -1.8510 -1.6492 -1.6492 -1.6052 -1.6052 -1.4942 -1.4942 -1.4608 -1.4608 -1.1592 -1.1592 -1.0114 -1.0114 -0.7944 -0.7944 -0.7492 -0.7492 -0.6548 -0.6548 -0.6306 -0.6306 -0.5739 -0.5739 -0.5353 -0.5353 0.0890 0.0890 0.1020 0.1020 0.3650 0.3650 0.4188 0.4188 0.7979 0.7979 0.8839 0.8839 0.9568 0.9568 0.9965 0.9965 1.2926 1.2926 1.3444 1.3444 1.6760 1.6760 1.6850 1.6850 1.9028 1.9028 1.9087 1.9087 2.0361 2.0361 2.1059 2.1059 2.4382 2.4382 2.4911 2.4911 2.7302 2.7302 2.7845 2.7845 5.8449 5.8449 5.9017 5.9017 6.1605 6.1605 6.2747 6.2747 7.5553 7.5553 7.6651 7.6651 7.8754 7.8754 7.9658 7.9658 8.1420 8.1420 8.1696 8.1696 8.2728 8.2728 8.3199 8.3199 8.4021 8.4021 8.4874 8.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 15825 PWs) bands (ev): -14.5541 -14.5541 -14.5411 -14.5411 -14.5388 -14.5388 -14.5320 -14.5320 -11.4703 -11.4703 -11.4357 -11.4357 -11.2774 -11.2774 -11.2254 -11.2254 -10.8617 -10.8617 -10.7899 -10.7899 -10.7489 -10.7489 -10.7238 -10.7238 -4.7740 -4.7740 -4.7007 -4.7007 -4.6617 -4.6617 -4.5966 -4.5966 -3.8098 -3.8098 -3.7509 -3.7509 -3.7407 -3.7407 -3.7183 -3.7183 -3.5477 -3.5477 -3.4981 -3.4981 -3.3696 -3.3696 -3.3461 -3.3461 -2.7202 -2.7202 -2.5938 -2.5938 -2.5706 -2.5706 -2.4613 -2.4613 -2.2962 -2.2962 -2.2066 -2.2066 -2.1869 -2.1869 -2.0640 -2.0640 -1.9817 -1.9817 -1.9005 -1.9005 -1.8615 -1.8615 -1.7971 -1.7971 -1.7409 -1.7409 -1.6716 -1.6716 -1.6394 -1.6394 -1.4965 -1.4965 -1.2324 -1.2324 -1.0976 -1.0976 -0.9544 -0.9544 -0.8503 -0.8503 -0.7223 -0.7223 -0.6120 -0.6120 -0.5713 -0.5713 -0.4944 -0.4944 0.2396 0.2396 0.2689 0.2689 0.3207 0.3207 0.3475 0.3475 0.7966 0.7966 0.9195 0.9195 0.9896 0.9896 1.0694 1.0694 1.2505 1.2505 1.3677 1.3677 1.4188 1.4188 1.5091 1.5091 1.6070 1.6070 1.6921 1.6921 1.8332 1.8332 1.9900 1.9900 2.2211 2.2211 2.5148 2.5148 2.5440 2.5440 2.6176 2.6176 5.6175 5.6175 5.8316 5.8316 6.1302 6.1302 6.3756 6.3756 7.3994 7.3994 7.4876 7.4876 7.7705 7.7705 7.8243 7.8243 8.0608 8.0608 8.3359 8.3359 8.3726 8.3726 8.3875 8.3875 8.6546 8.6546 8.7185 8.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1341 ( 15815 PWs) bands (ev): -14.5516 -14.5516 -14.5458 -14.5458 -14.5356 -14.5356 -14.5329 -14.5329 -11.4579 -11.4579 -11.4404 -11.4404 -11.2688 -11.2688 -11.2425 -11.2425 -10.8716 -10.8716 -10.8383 -10.8383 -10.7137 -10.7137 -10.6982 -10.6982 -4.7495 -4.7495 -4.6958 -4.6958 -4.6741 -4.6741 -4.6215 -4.6215 -3.8076 -3.8076 -3.7567 -3.7567 -3.7382 -3.7382 -3.7268 -3.7268 -3.5546 -3.5546 -3.5044 -3.5044 -3.3613 -3.3613 -3.3469 -3.3469 -2.7275 -2.7275 -2.6330 -2.6330 -2.5403 -2.5403 -2.4686 -2.4686 -2.2920 -2.2920 -2.2271 -2.2271 -2.1679 -2.1679 -2.0518 -2.0518 -2.0128 -2.0128 -1.9123 -1.9123 -1.8468 -1.8468 -1.8117 -1.8117 -1.7354 -1.7354 -1.6912 -1.6912 -1.4945 -1.4945 -1.4620 -1.4620 -1.2412 -1.2412 -1.0824 -1.0824 -0.9126 -0.9126 -0.8590 -0.8590 -0.7075 -0.7075 -0.6851 -0.6851 -0.5870 -0.5870 -0.4844 -0.4844 0.2006 0.2006 0.2316 0.2316 0.3286 0.3286 0.3627 0.3627 0.7470 0.7470 0.7841 0.7841 1.0600 1.0600 1.0815 1.0815 1.2838 1.2838 1.3439 1.3439 1.5220 1.5220 1.5524 1.5524 1.5876 1.5876 1.7089 1.7089 1.8370 1.8370 1.8979 1.8979 2.2588 2.2588 2.3793 2.3793 2.5831 2.5831 2.6424 2.6424 5.8433 5.8433 5.9341 5.9341 6.0836 6.0836 6.2259 6.2259 7.4153 7.4153 7.5830 7.5830 7.7639 7.7639 7.8131 7.8131 8.0144 8.0144 8.2353 8.2353 8.4210 8.4210 8.4803 8.4803 8.6409 8.6409 8.6695 8.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1367-0.0000 ( 15785 PWs) bands (ev): -14.5508 -14.5508 -14.5443 -14.5443 -14.5371 -14.5371 -14.5337 -14.5337 -11.4662 -11.4662 -11.4501 -11.4501 -11.2582 -11.2582 -11.2336 -11.2336 -10.8490 -10.8490 -10.8157 -10.8157 -10.7347 -10.7347 -10.7248 -10.7248 -4.7597 -4.7597 -4.7244 -4.7244 -4.6443 -4.6443 -4.6122 -4.6122 -3.8027 -3.8027 -3.7688 -3.7688 -3.7206 -3.7206 -3.7112 -3.7112 -3.5267 -3.5267 -3.4824 -3.4824 -3.4010 -3.4010 -3.3888 -3.3888 -2.7005 -2.7005 -2.6342 -2.6342 -2.5537 -2.5537 -2.5081 -2.5081 -2.3206 -2.3206 -2.2430 -2.2430 -2.1404 -2.1404 -2.1141 -2.1141 -1.9530 -1.9530 -1.9128 -1.9128 -1.8142 -1.8142 -1.7885 -1.7885 -1.7257 -1.7257 -1.6219 -1.6219 -1.5378 -1.5378 -1.4849 -1.4849 -1.2280 -1.2280 -1.1761 -1.1761 -0.8422 -0.8422 -0.7669 -0.7669 -0.6815 -0.6815 -0.6447 -0.6447 -0.6049 -0.6049 -0.5427 -0.5427 0.1418 0.1418 0.1873 0.1873 0.2963 0.2963 0.3297 0.3297 0.8288 0.8288 0.9404 0.9404 0.9823 0.9823 1.0560 1.0560 1.1477 1.1477 1.2375 1.2375 1.5326 1.5326 1.5684 1.5684 1.6066 1.6066 1.6795 1.6795 1.9313 1.9313 2.0231 2.0231 2.2715 2.2715 2.4692 2.4692 2.5031 2.5031 2.5706 2.5706 5.7154 5.7154 5.8244 5.8244 6.2317 6.2317 6.3602 6.3602 7.4808 7.4808 7.5638 7.5638 7.8818 7.8818 7.9425 7.9425 8.0527 8.0527 8.1251 8.1251 8.1734 8.1734 8.2983 8.2983 8.5314 8.5314 8.6568 8.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1367 0.1341 ( 15787 PWs) bands (ev): -14.5491 -14.5491 -14.5457 -14.5457 -14.5365 -14.5365 -14.5347 -14.5347 -11.4568 -11.4568 -11.4484 -11.4484 -11.2589 -11.2589 -11.2463 -11.2463 -10.8624 -10.8624 -10.8454 -10.8454 -10.7102 -10.7102 -10.7022 -10.7022 -4.7406 -4.7406 -4.7164 -4.7164 -4.6570 -4.6570 -4.6328 -4.6328 -3.7998 -3.7998 -3.7731 -3.7731 -3.7208 -3.7208 -3.7158 -3.7158 -3.5293 -3.5293 -3.4944 -3.4944 -3.3991 -3.3991 -3.3923 -3.3923 -2.7057 -2.7057 -2.6542 -2.6542 -2.5532 -2.5532 -2.5134 -2.5134 -2.3044 -2.3044 -2.2688 -2.2688 -2.1263 -2.1263 -2.0927 -2.0927 -1.9648 -1.9648 -1.9249 -1.9249 -1.8151 -1.8151 -1.7970 -1.7970 -1.6723 -1.6723 -1.6037 -1.6037 -1.5061 -1.5061 -1.4622 -1.4622 -1.1989 -1.1989 -1.0893 -1.0893 -0.9187 -0.9187 -0.8085 -0.8085 -0.7216 -0.7216 -0.6411 -0.6411 -0.5912 -0.5912 -0.5116 -0.5116 0.1403 0.1403 0.1749 0.1749 0.2751 0.2751 0.3011 0.3011 0.8106 0.8106 0.8454 0.8454 1.0160 1.0160 1.0346 1.0346 1.1791 1.1791 1.2277 1.2277 1.5437 1.5437 1.5512 1.5512 1.6818 1.6818 1.7419 1.7419 1.9194 1.9194 1.9659 1.9659 2.3002 2.3002 2.4019 2.4019 2.5077 2.5077 2.5631 2.5631 5.9037 5.9037 5.9575 5.9575 6.1630 6.1630 6.2457 6.2457 7.5240 7.5240 7.6535 7.6535 7.8400 7.8400 7.9272 7.9272 8.0177 8.0177 8.1463 8.1463 8.2508 8.2508 8.3072 8.3072 8.5109 8.5109 8.6102 8.6103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 15753 PWs) bands (ev): -14.5334 -14.5334 -14.5283 -14.5283 -14.5274 -14.5274 -14.5251 -14.5251 -11.3873 -11.3873 -11.3366 -11.3366 -11.3125 -11.3125 -11.2552 -11.2552 -10.8022 -10.8022 -10.7591 -10.7591 -10.7384 -10.7384 -10.7127 -10.7127 -4.7353 -4.7353 -4.7054 -4.7054 -4.6458 -4.6458 -4.6201 -4.6201 -3.8116 -3.8116 -3.7830 -3.7830 -3.7475 -3.7475 -3.7346 -3.7346 -3.4563 -3.4563 -3.4211 -3.4211 -3.3935 -3.3935 -3.3736 -3.3736 -2.7245 -2.7245 -2.6934 -2.6934 -2.5525 -2.5525 -2.5102 -2.5102 -2.2594 -2.2594 -2.2051 -2.2051 -2.1385 -2.1385 -2.0538 -2.0538 -1.9340 -1.9340 -1.9241 -1.9241 -1.7899 -1.7899 -1.7403 -1.7403 -1.5976 -1.5976 -1.5340 -1.5340 -1.3543 -1.3543 -1.3095 -1.3095 -1.1885 -1.1885 -1.1405 -1.1405 -1.0514 -1.0514 -0.9713 -0.9713 -0.8884 -0.8884 -0.7172 -0.7172 -0.6609 -0.6609 -0.4706 -0.4706 -0.0695 -0.0695 -0.0197 -0.0197 0.0643 0.0643 0.1384 0.1384 0.8106 0.8106 0.8183 0.8183 1.0310 1.0310 1.0709 1.0709 1.1292 1.1292 1.2046 1.2046 1.2911 1.2911 1.3662 1.3662 1.4725 1.4725 1.5410 1.5410 1.6313 1.6313 1.6612 1.6612 2.0469 2.0469 2.1477 2.1477 2.4786 2.4786 2.5537 2.5537 5.8421 5.8421 5.9759 5.9759 6.0256 6.0256 6.1582 6.1582 7.3548 7.3548 7.5499 7.5499 7.6709 7.6709 7.7443 7.7443 7.8756 7.8756 8.1322 8.1322 8.2336 8.2336 8.3439 8.3439 8.4635 8.4635 8.8402 8.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1341 ( 15750 PWs) bands (ev): -14.5324 -14.5324 -14.5301 -14.5301 -14.5263 -14.5263 -14.5254 -14.5254 -11.3737 -11.3737 -11.3483 -11.3483 -11.3005 -11.3005 -11.2719 -11.2719 -10.7968 -10.7968 -10.7659 -10.7659 -10.7357 -10.7357 -10.7116 -10.7116 -4.7133 -4.7133 -4.6838 -4.6838 -4.6682 -4.6682 -4.6400 -4.6400 -3.8014 -3.8014 -3.7733 -3.7733 -3.7615 -3.7615 -3.7482 -3.7482 -3.4531 -3.4531 -3.4247 -3.4247 -3.3854 -3.3854 -3.3725 -3.3725 -2.6894 -2.6894 -2.6152 -2.6152 -2.5777 -2.5777 -2.5237 -2.5237 -2.2292 -2.2292 -2.1833 -2.1833 -2.1543 -2.1543 -2.0754 -2.0754 -1.9443 -1.9443 -1.9233 -1.9233 -1.8386 -1.8386 -1.7724 -1.7724 -1.6138 -1.6138 -1.5288 -1.5288 -1.4374 -1.4374 -1.3613 -1.3613 -1.2259 -1.2259 -1.2113 -1.2113 -1.0312 -1.0312 -0.9577 -0.9577 -0.7758 -0.7758 -0.6783 -0.6783 -0.6321 -0.6321 -0.5350 -0.5350 -0.0353 -0.0353 -0.0164 -0.0164 0.0945 0.0945 0.1286 0.1286 0.8542 0.8542 0.9680 0.9680 0.9954 0.9954 1.1139 1.1139 1.1354 1.1354 1.2474 1.2474 1.2651 1.2651 1.3266 1.3266 1.4849 1.4849 1.5211 1.5211 1.6036 1.6036 1.6298 1.6298 2.1144 2.1144 2.2492 2.2492 2.3296 2.3296 2.4618 2.4618 5.8868 5.8868 5.9497 5.9497 5.9820 5.9820 6.0478 6.0478 7.3714 7.3714 7.6180 7.6180 7.6744 7.6744 7.7170 7.7170 8.0008 8.0008 8.1596 8.1596 8.2514 8.2514 8.2645 8.2645 8.6182 8.6182 8.8199 8.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1367-0.0000 ( 15771 PWs) bands (ev): -14.5322 -14.5322 -14.5296 -14.5296 -14.5268 -14.5268 -14.5256 -14.5256 -11.3809 -11.3809 -11.3604 -11.3604 -11.2872 -11.2872 -11.2635 -11.2635 -10.7947 -10.7947 -10.7756 -10.7756 -10.7261 -10.7261 -10.7156 -10.7156 -4.7328 -4.7328 -4.7194 -4.7194 -4.6317 -4.6317 -4.6193 -4.6193 -3.8111 -3.8111 -3.7857 -3.7857 -3.7265 -3.7265 -3.7237 -3.7237 -3.4607 -3.4607 -3.4479 -3.4479 -3.3926 -3.3926 -3.3770 -3.3770 -2.7101 -2.7101 -2.6914 -2.6914 -2.5338 -2.5338 -2.5140 -2.5140 -2.3283 -2.3283 -2.2362 -2.2362 -2.0987 -2.0987 -2.0315 -2.0315 -1.9411 -1.9411 -1.9092 -1.9092 -1.9007 -1.9007 -1.7941 -1.7941 -1.6102 -1.6102 -1.5353 -1.5353 -1.3625 -1.3625 -1.3465 -1.3465 -1.1667 -1.1667 -1.1282 -1.1282 -0.9784 -0.9784 -0.9021 -0.9021 -0.7702 -0.7702 -0.6648 -0.6648 -0.6085 -0.6085 -0.4882 -0.4882 -0.0470 -0.0470 -0.0097 -0.0097 0.0565 0.0565 0.0876 0.0876 0.8396 0.8396 0.8888 0.8888 0.9762 0.9762 1.0187 1.0187 1.0400 1.0400 1.0883 1.0883 1.2973 1.2973 1.3536 1.3536 1.5188 1.5188 1.5689 1.5689 1.7384 1.7384 1.7573 1.7573 2.0142 2.0142 2.0680 2.0680 2.3783 2.3783 2.4257 2.4257 5.9142 5.9142 5.9667 5.9667 6.0997 6.0997 6.1568 6.1568 7.5241 7.5241 7.6871 7.6871 7.7938 7.7938 7.8551 7.8551 7.9970 7.9970 8.0915 8.0915 8.2499 8.2499 8.3364 8.3364 8.6382 8.6382 8.7297 8.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1367 0.1341 ( 15775 PWs) bands (ev): -14.5315 -14.5315 -14.5302 -14.5302 -14.5266 -14.5266 -14.5259 -14.5259 -11.3700 -11.3700 -11.3583 -11.3583 -11.2900 -11.2900 -11.2767 -11.2767 -10.7904 -10.7904 -10.7758 -10.7758 -10.7270 -10.7270 -10.7158 -10.7158 -4.7098 -4.7098 -4.6975 -4.6975 -4.6544 -4.6544 -4.6424 -4.6424 -3.8029 -3.8029 -3.7842 -3.7842 -3.7306 -3.7306 -3.7290 -3.7290 -3.4570 -3.4570 -3.4476 -3.4476 -3.3925 -3.3925 -3.3793 -3.3793 -2.6832 -2.6832 -2.6580 -2.6580 -2.5236 -2.5236 -2.4961 -2.4961 -2.3072 -2.3072 -2.2409 -2.2409 -2.0917 -2.0917 -2.0576 -2.0576 -1.9482 -1.9482 -1.9189 -1.9189 -1.8967 -1.8967 -1.8149 -1.8149 -1.6217 -1.6217 -1.5470 -1.5470 -1.4974 -1.4974 -1.4329 -1.4329 -1.1542 -1.1542 -1.0988 -1.0988 -1.0218 -1.0218 -0.9527 -0.9527 -0.6880 -0.6880 -0.6320 -0.6320 -0.5625 -0.5625 -0.5013 -0.5013 -0.0241 -0.0241 -0.0049 -0.0049 0.0844 0.0844 0.1027 0.1027 0.8669 0.8669 0.9405 0.9405 0.9879 0.9879 1.0364 1.0364 1.1182 1.1182 1.1727 1.1727 1.2649 1.2649 1.2953 1.2953 1.5363 1.5363 1.5656 1.5656 1.6926 1.6926 1.7089 1.7089 2.0708 2.0708 2.1392 2.1392 2.2639 2.2639 2.3350 2.3350 5.9383 5.9383 5.9645 5.9645 6.0409 6.0409 6.0758 6.0758 7.5504 7.5504 7.7119 7.7119 7.8065 7.8065 7.8711 7.8711 8.0671 8.0671 8.1700 8.1700 8.2444 8.2444 8.3245 8.3245 8.6493 8.6493 8.7396 8.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1367-0.1341 ( 15816 PWs) bands (ev): -14.5589 -14.5589 -14.5546 -14.5546 -14.5432 -14.5432 -14.5410 -14.5410 -11.4957 -11.4957 -11.4895 -11.4895 -11.2537 -11.2537 -11.2420 -11.2420 -10.8957 -10.8957 -10.8784 -10.8784 -10.7100 -10.7100 -10.7038 -10.7038 -4.7560 -4.7560 -4.7281 -4.7281 -4.6599 -4.6599 -4.6314 -4.6314 -3.7726 -3.7726 -3.7633 -3.7633 -3.7455 -3.7455 -3.7333 -3.7333 -3.5521 -3.5521 -3.5262 -3.5262 -3.4234 -3.4234 -3.4098 -3.4098 -2.7037 -2.7037 -2.6683 -2.6683 -2.5712 -2.5712 -2.5339 -2.5339 -2.2684 -2.2684 -2.2380 -2.2380 -2.1974 -2.1974 -2.1500 -2.1500 -1.9260 -1.9260 -1.9124 -1.9124 -1.8707 -1.8707 -1.8510 -1.8510 -1.6492 -1.6492 -1.6052 -1.6052 -1.4942 -1.4942 -1.4608 -1.4608 -1.1592 -1.1592 -1.0114 -1.0114 -0.7944 -0.7944 -0.7492 -0.7492 -0.6548 -0.6548 -0.6307 -0.6307 -0.5738 -0.5738 -0.5353 -0.5353 0.0890 0.0890 0.1021 0.1021 0.3650 0.3650 0.4188 0.4188 0.7979 0.7979 0.8840 0.8840 0.9568 0.9568 0.9965 0.9965 1.2926 1.2926 1.3444 1.3444 1.6760 1.6760 1.6850 1.6850 1.9028 1.9028 1.9087 1.9087 2.0361 2.0361 2.1059 2.1059 2.4381 2.4381 2.4912 2.4912 2.7301 2.7301 2.7845 2.7845 5.8450 5.8450 5.9017 5.9017 6.1605 6.1605 6.2747 6.2747 7.5553 7.5553 7.6652 7.6652 7.8754 7.8754 7.9658 7.9658 8.1420 8.1420 8.1697 8.1697 8.2728 8.2728 8.3199 8.3199 8.4021 8.4021 8.4874 8.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1367-0.1341 ( 15787 PWs) bands (ev): -14.5491 -14.5491 -14.5457 -14.5457 -14.5364 -14.5364 -14.5347 -14.5347 -11.4568 -11.4568 -11.4485 -11.4485 -11.2589 -11.2589 -11.2463 -11.2463 -10.8624 -10.8624 -10.8454 -10.8454 -10.7102 -10.7102 -10.7022 -10.7022 -4.7406 -4.7406 -4.7164 -4.7164 -4.6570 -4.6570 -4.6329 -4.6329 -3.7998 -3.7998 -3.7731 -3.7731 -3.7208 -3.7208 -3.7158 -3.7158 -3.5293 -3.5293 -3.4944 -3.4944 -3.3991 -3.3991 -3.3923 -3.3923 -2.7057 -2.7057 -2.6542 -2.6542 -2.5532 -2.5532 -2.5134 -2.5134 -2.3044 -2.3044 -2.2688 -2.2688 -2.1264 -2.1264 -2.0927 -2.0927 -1.9648 -1.9648 -1.9249 -1.9249 -1.8151 -1.8151 -1.7970 -1.7970 -1.6723 -1.6723 -1.6038 -1.6038 -1.5061 -1.5061 -1.4622 -1.4622 -1.1990 -1.1990 -1.0893 -1.0893 -0.9187 -0.9187 -0.8085 -0.8085 -0.7216 -0.7216 -0.6411 -0.6411 -0.5912 -0.5912 -0.5116 -0.5116 0.1403 0.1403 0.1750 0.1750 0.2751 0.2751 0.3011 0.3011 0.8106 0.8106 0.8454 0.8454 1.0160 1.0160 1.0346 1.0346 1.1791 1.1791 1.2277 1.2277 1.5437 1.5437 1.5512 1.5512 1.6818 1.6818 1.7419 1.7419 1.9195 1.9195 1.9659 1.9659 2.3002 2.3002 2.4019 2.4019 2.5077 2.5077 2.5631 2.5631 5.9037 5.9037 5.9575 5.9575 6.1629 6.1629 6.2457 6.2457 7.5240 7.5240 7.6535 7.6535 7.8400 7.8400 7.9271 7.9271 8.0177 8.0177 8.1463 8.1463 8.2508 8.2508 8.3073 8.3073 8.5109 8.5109 8.6102 8.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1367-0.1341 ( 15775 PWs) bands (ev): -14.5315 -14.5315 -14.5302 -14.5302 -14.5266 -14.5266 -14.5259 -14.5259 -11.3700 -11.3700 -11.3583 -11.3583 -11.2900 -11.2900 -11.2767 -11.2767 -10.7905 -10.7905 -10.7758 -10.7758 -10.7271 -10.7271 -10.7158 -10.7158 -4.7097 -4.7097 -4.6975 -4.6975 -4.6544 -4.6544 -4.6424 -4.6424 -3.8029 -3.8029 -3.7842 -3.7842 -3.7306 -3.7306 -3.7290 -3.7290 -3.4570 -3.4570 -3.4476 -3.4476 -3.3925 -3.3925 -3.3793 -3.3793 -2.6832 -2.6832 -2.6580 -2.6580 -2.5236 -2.5236 -2.4961 -2.4961 -2.3072 -2.3072 -2.2409 -2.2409 -2.0917 -2.0917 -2.0576 -2.0576 -1.9482 -1.9482 -1.9189 -1.9189 -1.8967 -1.8967 -1.8149 -1.8149 -1.6217 -1.6217 -1.5470 -1.5470 -1.4974 -1.4974 -1.4329 -1.4329 -1.1542 -1.1542 -1.0988 -1.0988 -1.0218 -1.0218 -0.9527 -0.9527 -0.6880 -0.6880 -0.6320 -0.6320 -0.5625 -0.5625 -0.5013 -0.5013 -0.0242 -0.0242 -0.0049 -0.0049 0.0844 0.0844 0.1026 0.1026 0.8669 0.8669 0.9405 0.9405 0.9879 0.9879 1.0365 1.0365 1.1182 1.1182 1.1726 1.1726 1.2649 1.2649 1.2953 1.2953 1.5362 1.5362 1.5656 1.5656 1.6926 1.6926 1.7089 1.7089 2.0708 2.0708 2.1392 2.1392 2.2639 2.2639 2.3350 2.3350 5.9383 5.9383 5.9644 5.9644 6.0409 6.0409 6.0758 6.0758 7.5504 7.5504 7.7119 7.7119 7.8065 7.8065 7.8710 7.8710 8.0670 8.0670 8.1700 8.1700 8.2444 8.2444 8.3245 8.3245 8.6493 8.6493 8.7396 8.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4690 ev ! total energy = -752.28995838 Ry Harris-Foulkes estimate = -752.28995838 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.39838599 Ry hartree contribution = 197.21085331 Ry xc contribution = -232.38021703 Ry ewald contribution = -466.72220868 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file HgCSNCl.save init_run : 5.99s CPU 6.27s WALL ( 1 calls) electrons : 215.70s CPU 221.37s WALL ( 1 calls) Called by init_run: wfcinit : 4.97s CPU 5.05s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 186.66s CPU 188.12s WALL ( 12 calls) sum_band : 25.03s CPU 27.24s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.15s CPU 0.17s WALL ( 13 calls) newd : 3.85s CPU 5.95s WALL ( 13 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 375 calls) cegterg : 180.28s CPU 181.56s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.93s WALL ( 180 calls) addusdens : 2.54s CPU 4.58s WALL ( 12 calls) Called by *egterg: h_psi : 110.30s CPU 111.53s WALL ( 824 calls) s_psi : 15.35s CPU 15.36s WALL ( 824 calls) g_psi : 0.16s CPU 0.17s WALL ( 629 calls) cdiaghg : 38.07s CPU 38.18s WALL ( 809 calls) cegterg:over : 8.47s CPU 8.52s WALL ( 629 calls) cegterg:upda : 6.15s CPU 6.18s WALL ( 629 calls) cegterg:last : 2.21s CPU 2.20s WALL ( 181 calls) cdiaghg:chol : 1.97s CPU 1.99s WALL ( 809 calls) cdiaghg:inve : 1.56s CPU 1.55s WALL ( 809 calls) cdiaghg:para : 3.09s CPU 3.11s WALL ( 1618 calls) Called by h_psi: h_psi:vloc : 84.58s CPU 85.84s WALL ( 824 calls) h_psi:vnl : 25.42s CPU 25.43s WALL ( 824 calls) add_vuspsi : 12.84s CPU 12.91s WALL ( 824 calls) General routines calbec : 16.77s CPU 16.73s WALL ( 1004 calls) fft : 0.44s CPU 0.48s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 93.60s CPU 94.93s WALL ( 412536 calls) interpolate : 0.16s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 52.75s CPU 54.22s WALL ( 413023 calls) PWSCF : 3m51.72s CPU 4m 3.47s WALL This run was terminated on: 6: 1:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=