Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 3:44 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 31 8 5960 1735 252 Max 71 32 9 5966 1778 259 Sum 5055 2245 621 429329 126397 18337 bravais-lattice index = 14 lattice parameter (alat) = 7.9746 a.u. unit-cell volume = 2997.3970 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 7.974644 celldm(2)= 2.402844 celldm(3)= 2.459716 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 2.402844 0.000000 ) a(3) = ( 0.000000 0.000000 2.459716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.416174 -0.000000 ) b(3) = ( 0.000000 0.000000 0.406551 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 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 0.1355170), wk = 0.0444444 k( 3) = ( 0.0000000 0.1387245 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1387245 0.1355170), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1355170), wk = 0.0888889 k( 7) = ( 0.2000000 0.1387245 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1387245 0.1355170), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1355170), wk = 0.0888889 k( 11) = ( 0.4000000 0.1387245 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1387245 0.1355170), wk = 0.0888889 k( 13) = ( 0.0000000 0.1387245 -0.1355170), wk = 0.0444444 k( 14) = ( -0.2000000 0.1387245 -0.1355170), wk = 0.0888889 k( 15) = ( -0.4000000 0.1387245 -0.1355170), 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: 429329 G-vectors FFT dimensions: ( 54, 125, 128) Smooth grid: 126397 G-vectors FFT dimensions: ( 36, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 452, 144) NL pseudopotentials 1.60 Mb ( 226, 464) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.05 Mb ( 5962) G-vector shells 0.02 Mb ( 2973) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.97 Mb ( 452, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.04 Mb ( 464, 2, 144) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 119.99950, renormalised to 120.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 73.2 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 20.5 secs total energy = -697.15132909 Ry Harris-Foulkes estimate = -700.90353027 Ry estimated scf accuracy < 4.47433803 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 5.4 total cpu time spent up to now is 40.0 secs total energy = -698.51433822 Ry Harris-Foulkes estimate = -711.20125279 Ry estimated scf accuracy < 44.71674463 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 5.4 total cpu time spent up to now is 59.5 secs total energy = -700.48638767 Ry Harris-Foulkes estimate = -700.86695374 Ry estimated scf accuracy < 2.18867022 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 1.3 total cpu time spent up to now is 70.0 secs total energy = -700.54209724 Ry Harris-Foulkes estimate = -700.61451537 Ry estimated scf accuracy < 0.30917204 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 82.1 secs total energy = -700.43207199 Ry Harris-Foulkes estimate = -700.76734393 Ry estimated scf accuracy < 7.18572434 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 93.1 secs total energy = -700.56946322 Ry Harris-Foulkes estimate = -700.60454845 Ry estimated scf accuracy < 0.46474750 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 103.3 secs total energy = -700.57641967 Ry Harris-Foulkes estimate = -700.60780566 Ry estimated scf accuracy < 0.17838522 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.7 secs total energy = -700.59404344 Ry Harris-Foulkes estimate = -700.60007946 Ry estimated scf accuracy < 0.10271372 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 124.1 secs total energy = -700.59230698 Ry Harris-Foulkes estimate = -700.59925045 Ry estimated scf accuracy < 0.06552845 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.3 secs total energy = -700.59592130 Ry Harris-Foulkes estimate = -700.59611268 Ry estimated scf accuracy < 0.00065554 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 4.0 total cpu time spent up to now is 156.5 secs total energy = -700.59700892 Ry Harris-Foulkes estimate = -700.59719857 Ry estimated scf accuracy < 0.00201927 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 166.9 secs total energy = -700.59703324 Ry Harris-Foulkes estimate = -700.59707421 Ry estimated scf accuracy < 0.00035461 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.0 total cpu time spent up to now is 177.3 secs total energy = -700.59702505 Ry Harris-Foulkes estimate = -700.59704269 Ry estimated scf accuracy < 0.00010934 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 190.3 secs total energy = -700.59703648 Ry Harris-Foulkes estimate = -700.59704113 Ry estimated scf accuracy < 0.00006073 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 200.7 secs total energy = -700.59703937 Ry Harris-Foulkes estimate = -700.59703991 Ry estimated scf accuracy < 0.00000565 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 4.0 total cpu time spent up to now is 213.6 secs total energy = -700.59704030 Ry Harris-Foulkes estimate = -700.59704055 Ry estimated scf accuracy < 0.00000443 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 223.8 secs total energy = -700.59704044 Ry Harris-Foulkes estimate = -700.59704060 Ry estimated scf accuracy < 0.00000481 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 234.0 secs total energy = -700.59704052 Ry Harris-Foulkes estimate = -700.59704055 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 249.0 secs total energy = -700.59704055 Ry Harris-Foulkes estimate = -700.59704058 Ry estimated scf accuracy < 0.00000019 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 259.2 secs total energy = -700.59704056 Ry Harris-Foulkes estimate = -700.59704056 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 271.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15831 PWs) bands (ev): -13.5926 -13.5926 -13.5445 -13.5445 -13.5087 -13.5087 -13.4788 -13.4788 -9.5318 -9.5318 -9.4872 -9.4872 -9.1363 -9.1363 -9.1122 -9.1122 -9.0617 -9.0617 -9.0072 -9.0072 -8.7724 -8.7724 -8.6807 -8.6807 -5.5563 -5.5563 -5.5337 -5.5337 -5.2835 -5.2835 -5.2740 -5.2740 -4.9520 -4.9520 -4.9453 -4.9453 -4.9447 -4.9447 -4.9398 -4.9398 -4.1970 -4.1970 -4.1717 -4.1717 -3.9630 -3.9630 -3.9320 -3.9320 -3.5031 -3.5031 -3.4986 -3.4986 -3.4454 -3.4454 -3.4447 -3.4447 -2.9662 -2.9662 -2.9639 -2.9639 -2.9558 -2.9558 -2.9549 -2.9549 -2.0500 -2.0500 -2.0319 -2.0319 -1.9291 -1.9291 -1.7708 -1.7708 -1.7024 -1.7024 -1.6460 -1.6460 -1.4629 -1.4629 -1.3705 -1.3705 -0.9399 -0.9399 -0.9066 -0.9066 -0.8060 -0.8060 -0.7080 -0.7080 -0.1226 -0.1226 -0.0298 -0.0298 0.3473 0.3473 0.3524 0.3524 1.1748 1.1748 1.2340 1.2340 1.3588 1.3588 1.4054 1.4054 2.0443 2.0443 2.0618 2.0618 2.1778 2.1778 2.1994 2.1994 2.2488 2.2488 2.3470 2.3470 2.7841 2.7841 2.8150 2.8150 3.1708 3.1708 3.2725 3.2725 3.3382 3.3382 3.3742 3.3742 3.4299 3.4299 3.7850 3.7850 3.8222 3.8222 4.1412 4.1412 4.8972 4.8972 5.1405 5.1405 5.2896 5.2896 5.4280 5.4280 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1355 ( 15816 PWs) bands (ev): -13.5716 -13.5716 -13.5295 -13.5295 -13.5291 -13.5291 -13.4965 -13.4965 -9.4580 -9.4580 -9.4064 -9.4064 -9.2976 -9.2976 -9.2104 -9.2104 -8.9801 -8.9801 -8.9710 -8.9710 -8.7668 -8.7668 -8.7129 -8.7129 -5.4799 -5.4799 -5.4670 -5.4670 -5.3520 -5.3520 -5.3300 -5.3300 -4.9508 -4.9508 -4.9479 -4.9479 -4.9437 -4.9437 -4.9415 -4.9415 -4.1271 -4.1271 -4.1229 -4.1229 -4.0231 -4.0231 -3.9913 -3.9913 -3.4838 -3.4838 -3.4778 -3.4778 -3.4563 -3.4563 -3.4529 -3.4529 -2.9651 -2.9651 -2.9639 -2.9639 -2.9554 -2.9554 -2.9549 -2.9549 -2.0334 -2.0334 -1.9752 -1.9752 -1.9554 -1.9554 -1.8042 -1.8042 -1.6883 -1.6883 -1.5835 -1.5835 -1.5346 -1.5346 -1.4478 -1.4478 -0.9998 -0.9998 -0.9729 -0.9729 -0.8525 -0.8525 -0.7948 -0.7948 0.0900 0.0900 0.1533 0.1533 0.2892 0.2892 0.3626 0.3626 1.2128 1.2128 1.2938 1.2938 1.3190 1.3190 1.3844 1.3844 2.0396 2.0396 2.0442 2.0442 2.1961 2.1961 2.2241 2.2241 2.2485 2.2485 2.2783 2.2783 2.8079 2.8079 2.8099 2.8099 3.1635 3.1635 3.1944 3.1944 3.3736 3.3736 3.4311 3.4311 3.4854 3.4854 3.6885 3.6885 3.8975 3.8975 4.0580 4.0580 4.9877 4.9877 5.1804 5.1804 5.2357 5.2357 5.3880 5.3880 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.0000 ( 15820 PWs) bands (ev): -13.5835 -13.5835 -13.5613 -13.5613 -13.4964 -13.4964 -13.4833 -13.4833 -9.5214 -9.5214 -9.4992 -9.4992 -9.1264 -9.1264 -9.1148 -9.1148 -9.0543 -9.0543 -9.0277 -9.0277 -8.7454 -8.7454 -8.7005 -8.7005 -5.5507 -5.5507 -5.5394 -5.5394 -5.2813 -5.2813 -5.2766 -5.2766 -4.9509 -4.9509 -4.9482 -4.9482 -4.9421 -4.9421 -4.9403 -4.9403 -4.1919 -4.1919 -4.1795 -4.1795 -3.9539 -3.9539 -3.9386 -3.9386 -3.5015 -3.5015 -3.4992 -3.4992 -3.4454 -3.4454 -3.4449 -3.4449 -2.9656 -2.9656 -2.9644 -2.9644 -2.9557 -2.9557 -2.9552 -2.9552 -2.0453 -2.0453 -2.0400 -2.0400 -1.8555 -1.8555 -1.7456 -1.7456 -1.7446 -1.7446 -1.6853 -1.6853 -1.4310 -1.4310 -1.3872 -1.3872 -0.9279 -0.9279 -0.9119 -0.9119 -0.8029 -0.8029 -0.7590 -0.7590 -0.1085 -0.1085 -0.0594 -0.0594 0.3566 0.3566 0.3572 0.3572 1.1330 1.1330 1.1608 1.1608 1.3562 1.3562 1.3797 1.3797 2.0805 2.0805 2.0842 2.0842 2.1713 2.1713 2.2026 2.2026 2.3135 2.3135 2.3840 2.3840 2.7801 2.7801 3.0222 3.0222 3.1050 3.1050 3.1568 3.1568 3.3538 3.3538 3.4282 3.4282 3.4594 3.4594 3.6266 3.6266 3.9671 3.9671 4.0932 4.0932 5.0351 5.0351 5.1297 5.1297 5.3011 5.3011 5.3807 5.3807 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 0.8414 0.8414 0.0119 0.0119 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387 0.1355 ( 15827 PWs) bands (ev): -13.5651 -13.5651 -13.5488 -13.5488 -13.5122 -13.5122 -13.5006 -13.5006 -9.4484 -9.4484 -9.4241 -9.4241 -9.2718 -9.2718 -9.2297 -9.2297 -8.9776 -8.9776 -8.9730 -8.9730 -8.7530 -8.7530 -8.7261 -8.7261 -5.4772 -5.4772 -5.4708 -5.4708 -5.3460 -5.3460 -5.3350 -5.3350 -4.9503 -4.9503 -4.9489 -4.9489 -4.9427 -4.9427 -4.9417 -4.9417 -4.1265 -4.1265 -4.1245 -4.1245 -4.0145 -4.0145 -3.9987 -3.9987 -3.4819 -3.4819 -3.4789 -3.4789 -3.4556 -3.4556 -3.4538 -3.4538 -2.9647 -2.9647 -2.9641 -2.9641 -2.9554 -2.9554 -2.9551 -2.9551 -2.0187 -2.0187 -1.9960 -1.9960 -1.8938 -1.8938 -1.8238 -1.8238 -1.6681 -1.6681 -1.6216 -1.6216 -1.5000 -1.5000 -1.4621 -1.4621 -1.0424 -1.0424 -1.0208 -1.0208 -0.8144 -0.8144 -0.7830 -0.7830 0.0892 0.0892 0.1211 0.1211 0.3239 0.3239 0.3566 0.3566 1.1717 1.1717 1.2046 1.2046 1.3264 1.3264 1.3533 1.3533 2.0706 2.0706 2.0782 2.0782 2.1867 2.1867 2.2026 2.2026 2.2926 2.2926 2.3234 2.3234 2.8604 2.8604 2.9763 2.9763 3.1465 3.1465 3.1887 3.1887 3.2928 3.2928 3.3801 3.3801 3.5463 3.5463 3.6496 3.6496 3.9354 3.9354 4.0179 4.0179 5.1076 5.1076 5.2219 5.2219 5.2454 5.2454 5.3462 5.3462 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 0.9936 0.9936 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15801 PWs) bands (ev): -13.5048 -13.5048 -13.4648 -13.4648 -13.4322 -13.4322 -13.4078 -13.4078 -9.5955 -9.5955 -9.5546 -9.5546 -9.2608 -9.2608 -9.1645 -9.1645 -9.0805 -9.0805 -9.0076 -9.0076 -8.9339 -8.9339 -8.7630 -8.7630 -5.5461 -5.5461 -5.5215 -5.5215 -5.3796 -5.3796 -5.2921 -5.2921 -4.9487 -4.9487 -4.9426 -4.9426 -4.9382 -4.9382 -4.9373 -4.9373 -4.2108 -4.2108 -4.1862 -4.1862 -4.0988 -4.0988 -3.9697 -3.9697 -3.5028 -3.5028 -3.5007 -3.5007 -3.4478 -3.4478 -3.4431 -3.4431 -2.9524 -2.9524 -2.9473 -2.9473 -2.9450 -2.9450 -2.9396 -2.9396 -2.1479 -2.1479 -1.9428 -1.9428 -1.8855 -1.8855 -1.7567 -1.7567 -1.6038 -1.6038 -1.4984 -1.4984 -1.3292 -1.3292 -1.2692 -1.2692 -0.9506 -0.9506 -0.8663 -0.8663 -0.7516 -0.7516 -0.6417 -0.6417 -0.1210 -0.1210 -0.0543 -0.0543 -0.0389 -0.0389 -0.0145 -0.0145 1.3552 1.3552 1.3778 1.3778 1.4421 1.4421 1.4841 1.4841 2.0333 2.0333 2.1145 2.1145 2.1944 2.1944 2.3823 2.3823 2.7107 2.7107 2.7595 2.7595 2.7898 2.7898 2.9023 2.9023 2.9267 2.9267 3.2552 3.2552 3.2968 3.2968 3.3382 3.3382 3.5650 3.5650 3.6283 3.6283 3.8380 3.8380 3.8519 3.8519 5.1842 5.1842 5.1999 5.1999 5.4296 5.4296 5.4731 5.4731 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1355 ( 15821 PWs) bands (ev): -13.4866 -13.4866 -13.4515 -13.4515 -13.4502 -13.4502 -13.4232 -13.4232 -9.5417 -9.5417 -9.4636 -9.4636 -9.3893 -9.3893 -9.2779 -9.2779 -9.0138 -9.0138 -9.0012 -9.0012 -8.8818 -8.8818 -8.7966 -8.7966 -5.4959 -5.4959 -5.4800 -5.4800 -5.4160 -5.4160 -5.3538 -5.3538 -4.9489 -4.9489 -4.9435 -4.9435 -4.9391 -4.9391 -4.9350 -4.9350 -4.1722 -4.1722 -4.1408 -4.1408 -4.1106 -4.1106 -4.0134 -4.0134 -3.4861 -3.4861 -3.4753 -3.4753 -3.4534 -3.4534 -3.4427 -3.4427 -2.9535 -2.9535 -2.9479 -2.9479 -2.9448 -2.9448 -2.9423 -2.9423 -2.1075 -2.1075 -1.9990 -1.9990 -1.9205 -1.9205 -1.8490 -1.8490 -1.5695 -1.5695 -1.4848 -1.4848 -1.3311 -1.3311 -1.2707 -1.2707 -0.9181 -0.9181 -0.8916 -0.8916 -0.8126 -0.8126 -0.7330 -0.7330 -0.0786 -0.0786 -0.0230 -0.0230 0.0176 0.0176 0.0218 0.0218 1.3833 1.3833 1.4060 1.4060 1.5069 1.5069 1.5257 1.5257 2.0216 2.0216 2.0545 2.0545 2.2655 2.2655 2.3585 2.3585 2.6659 2.6659 2.7310 2.7310 2.8562 2.8562 2.8830 2.8830 2.9914 2.9914 3.0898 3.0898 3.3572 3.3572 3.4231 3.4231 3.5351 3.5351 3.7043 3.7043 3.7243 3.7243 3.8140 3.8140 5.2420 5.2420 5.2818 5.2818 5.3594 5.3594 5.4342 5.4342 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 0.9808 0.9808 0.0355 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.0000 ( 15775 PWs) bands (ev): -13.4972 -13.4972 -13.4786 -13.4786 -13.4224 -13.4224 -13.4116 -13.4116 -9.5864 -9.5864 -9.5656 -9.5656 -9.2370 -9.2370 -9.1883 -9.1883 -9.0742 -9.0742 -9.0485 -9.0485 -8.8680 -8.8680 -8.7926 -8.7926 -5.5412 -5.5412 -5.5263 -5.5263 -5.3799 -5.3799 -5.2926 -5.2926 -4.9475 -4.9475 -4.9439 -4.9439 -4.9395 -4.9395 -4.9357 -4.9357 -4.2058 -4.2058 -4.1934 -4.1934 -4.0973 -4.0973 -3.9693 -3.9693 -3.5024 -3.5024 -3.5001 -3.5001 -3.4474 -3.4474 -3.4439 -3.4439 -2.9513 -2.9513 -2.9484 -2.9484 -2.9438 -2.9438 -2.9408 -2.9408 -2.1040 -2.1040 -1.9844 -1.9844 -1.8751 -1.8751 -1.7461 -1.7461 -1.5743 -1.5743 -1.4661 -1.4661 -1.3895 -1.3895 -1.3034 -1.3034 -0.9278 -0.9278 -0.8871 -0.8871 -0.7296 -0.7296 -0.6748 -0.6748 -0.1490 -0.1490 -0.1258 -0.1258 0.0236 0.0236 0.0422 0.0422 1.2381 1.2381 1.2825 1.2825 1.5295 1.5295 1.5779 1.5779 2.0604 2.0604 2.1111 2.1111 2.2256 2.2256 2.3594 2.3594 2.6770 2.6770 2.7573 2.7573 2.8331 2.8331 2.9157 2.9157 2.9437 2.9437 3.1454 3.1454 3.3230 3.3230 3.3658 3.3658 3.6074 3.6074 3.6189 3.6189 3.8525 3.8525 3.8703 3.8703 5.2176 5.2176 5.2385 5.2385 5.4072 5.4072 5.4465 5.4465 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 0.9999 0.9999 0.9994 0.9994 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387 0.1355 ( 15794 PWs) bands (ev): -13.4812 -13.4812 -13.4673 -13.4673 -13.4364 -13.4364 -13.4266 -13.4266 -9.5277 -9.5277 -9.4918 -9.4918 -9.3561 -9.3561 -9.3042 -9.3042 -9.0086 -9.0086 -8.9969 -8.9969 -8.8625 -8.8625 -8.8184 -8.8184 -5.4945 -5.4945 -5.4825 -5.4825 -5.4140 -5.4140 -5.3549 -5.3549 -4.9478 -4.9478 -4.9453 -4.9453 -4.9385 -4.9385 -4.9348 -4.9348 -4.1719 -4.1719 -4.1425 -4.1425 -4.1086 -4.1086 -4.0138 -4.0138 -3.4852 -3.4852 -3.4758 -3.4758 -3.4525 -3.4525 -3.4434 -3.4434 -2.9521 -2.9521 -2.9491 -2.9491 -2.9446 -2.9446 -2.9432 -2.9432 -2.0756 -2.0756 -1.9967 -1.9967 -1.9257 -1.9257 -1.8410 -1.8410 -1.5546 -1.5546 -1.4842 -1.4842 -1.3627 -1.3627 -1.3149 -1.3149 -0.9145 -0.9145 -0.9007 -0.9007 -0.7767 -0.7767 -0.7357 -0.7357 -0.1353 -0.1353 -0.1108 -0.1108 0.0821 0.0821 0.0946 0.0946 1.3145 1.3145 1.3531 1.3531 1.5365 1.5365 1.5762 1.5762 2.0444 2.0444 2.0730 2.0730 2.2696 2.2696 2.3273 2.3273 2.7037 2.7037 2.7539 2.7539 2.8404 2.8404 2.8913 2.8913 3.0017 3.0017 3.1744 3.1744 3.2145 3.2145 3.3332 3.3332 3.6420 3.6420 3.7007 3.7007 3.7752 3.7752 3.8203 3.8203 5.2745 5.2745 5.3009 5.3009 5.3697 5.3697 5.4175 5.4175 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 0.9600 0.9600 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15778 PWs) bands (ev): -13.3356 -13.3356 -13.3177 -13.3177 -13.3023 -13.3023 -13.2946 -13.2946 -9.7049 -9.7049 -9.6994 -9.6994 -9.6121 -9.6121 -9.5368 -9.5368 -8.9683 -8.9683 -8.9650 -8.9650 -8.9525 -8.9525 -8.8681 -8.8681 -5.5246 -5.5246 -5.4814 -5.4814 -5.4671 -5.4671 -5.3842 -5.3842 -4.9436 -4.9436 -4.9392 -4.9392 -4.9343 -4.9343 -4.9322 -4.9322 -4.2352 -4.2352 -4.1941 -4.1941 -4.1584 -4.1584 -4.0780 -4.0780 -3.5008 -3.5008 -3.4927 -3.4927 -3.4744 -3.4744 -3.4678 -3.4678 -2.9295 -2.9295 -2.9255 -2.9255 -2.9189 -2.9189 -2.9172 -2.9172 -1.8748 -1.8748 -1.8292 -1.8292 -1.7004 -1.7004 -1.6536 -1.6536 -1.4707 -1.4707 -1.4039 -1.4039 -1.3761 -1.3761 -1.3196 -1.3196 -1.2179 -1.2179 -1.1226 -1.1226 -1.1030 -1.1030 -0.9813 -0.9813 0.0301 0.0301 0.0806 0.0806 0.1626 0.1626 0.1774 0.1774 1.3416 1.3416 1.4377 1.4377 1.8440 1.8440 1.9207 1.9207 2.0719 2.0719 2.1504 2.1504 2.1681 2.1681 2.4369 2.4369 2.8090 2.8090 2.8617 2.8617 2.9656 2.9656 3.1311 3.1311 3.1971 3.1971 3.2426 3.2426 3.2746 3.2746 3.3240 3.3240 3.5612 3.5612 3.6897 3.6897 3.7298 3.7298 3.7663 3.7663 5.1930 5.1930 5.3336 5.3336 5.5777 5.5777 5.6545 5.6545 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 0.9971 0.9971 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1355 ( 15759 PWs) bands (ev): -13.3273 -13.3273 -13.3120 -13.3120 -13.3106 -13.3106 -13.3005 -13.3005 -9.7078 -9.7078 -9.6536 -9.6536 -9.6352 -9.6352 -9.5620 -9.5620 -8.9912 -8.9912 -8.9832 -8.9832 -8.9026 -8.9026 -8.8697 -8.8697 -5.5084 -5.5084 -5.4861 -5.4861 -5.4694 -5.4694 -5.4221 -5.4221 -4.9464 -4.9464 -4.9435 -4.9435 -4.9317 -4.9317 -4.9264 -4.9264 -4.1960 -4.1960 -4.1737 -4.1737 -4.1506 -4.1506 -4.0973 -4.0973 -3.5073 -3.5073 -3.4939 -3.4939 -3.4514 -3.4514 -3.4344 -3.4344 -2.9304 -2.9304 -2.9265 -2.9265 -2.9220 -2.9220 -2.9207 -2.9207 -1.9002 -1.9002 -1.8703 -1.8703 -1.7132 -1.7132 -1.6837 -1.6837 -1.4645 -1.4645 -1.3940 -1.3940 -1.3437 -1.3437 -1.3088 -1.3088 -1.2501 -1.2501 -1.1939 -1.1939 -1.1380 -1.1380 -1.0205 -1.0205 0.0544 0.0544 0.0989 0.0989 0.1691 0.1691 0.2352 0.2352 1.4842 1.4842 1.5585 1.5585 1.8848 1.8848 1.9467 1.9467 2.0488 2.0488 2.0700 2.0700 2.1783 2.1783 2.3631 2.3631 2.8391 2.8391 2.8594 2.8594 3.0217 3.0217 3.0536 3.0536 3.0750 3.0750 3.1711 3.1711 3.3001 3.3001 3.3655 3.3655 3.6123 3.6123 3.6342 3.6342 3.7509 3.7509 3.7861 3.7861 5.3088 5.3088 5.4220 5.4220 5.5300 5.5300 5.6030 5.6030 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 0.8464 0.8464 0.3454 0.3454 0.0990 0.0990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.0000 ( 15774 PWs) bands (ev): -13.3320 -13.3320 -13.3234 -13.3234 -13.2990 -13.2990 -13.2957 -13.2957 -9.7058 -9.7058 -9.7003 -9.7003 -9.5937 -9.5937 -9.5564 -9.5564 -8.9710 -8.9710 -8.9675 -8.9675 -8.9263 -8.9263 -8.8861 -8.8861 -5.5230 -5.5230 -5.4788 -5.4788 -5.4707 -5.4707 -5.3848 -5.3848 -4.9430 -4.9430 -4.9383 -4.9383 -4.9359 -4.9359 -4.9329 -4.9329 -4.2356 -4.2356 -4.1882 -4.1882 -4.1641 -4.1641 -4.0781 -4.0781 -3.5002 -3.5002 -3.4920 -3.4920 -3.4745 -3.4745 -3.4694 -3.4694 -2.9274 -2.9274 -2.9246 -2.9246 -2.9221 -2.9221 -2.9202 -2.9202 -1.8717 -1.8717 -1.8307 -1.8307 -1.6784 -1.6784 -1.6347 -1.6347 -1.5239 -1.5239 -1.4608 -1.4608 -1.3307 -1.3307 -1.2987 -1.2987 -1.1916 -1.1916 -1.1442 -1.1442 -1.0813 -1.0813 -0.9907 -0.9907 0.0481 0.0481 0.0728 0.0728 0.1632 0.1632 0.1739 0.1739 1.4156 1.4156 1.5484 1.5484 1.6174 1.6174 1.8269 1.8269 2.0208 2.0208 2.1073 2.1073 2.2925 2.2925 2.3985 2.3985 2.8796 2.8796 2.9637 2.9637 3.0101 3.0101 3.1064 3.1064 3.1567 3.1567 3.2304 3.2304 3.3060 3.3060 3.3271 3.3271 3.5318 3.5318 3.5842 3.5842 3.7592 3.7592 3.7651 3.7651 5.2609 5.2609 5.3399 5.3399 5.5963 5.5963 5.6388 5.6388 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 0.9974 0.9974 0.9282 0.9282 0.0108 0.0108 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387 0.1355 ( 15772 PWs) bands (ev): -13.3247 -13.3247 -13.3183 -13.3183 -13.3055 -13.3055 -13.3018 -13.3018 -9.6934 -9.6934 -9.6631 -9.6631 -9.6244 -9.6244 -9.5850 -9.5850 -8.9721 -8.9721 -8.9596 -8.9596 -8.9158 -8.9158 -8.8918 -8.8918 -5.5078 -5.5078 -5.4853 -5.4853 -5.4698 -5.4698 -5.4228 -5.4228 -4.9454 -4.9454 -4.9439 -4.9439 -4.9324 -4.9324 -4.9272 -4.9272 -4.1959 -4.1959 -4.1695 -4.1695 -4.1545 -4.1545 -4.0981 -4.0981 -3.5066 -3.5066 -3.4930 -3.4930 -3.4517 -3.4517 -3.4364 -3.4364 -2.9291 -2.9291 -2.9260 -2.9260 -2.9249 -2.9249 -2.9231 -2.9231 -1.8771 -1.8771 -1.8514 -1.8514 -1.7184 -1.7184 -1.6911 -1.6911 -1.4832 -1.4832 -1.4458 -1.4458 -1.3382 -1.3382 -1.3144 -1.3144 -1.2321 -1.2321 -1.1926 -1.1926 -1.0937 -1.0937 -1.0302 -1.0302 0.0804 0.0804 0.1096 0.1096 0.1686 0.1686 0.2098 0.2098 1.5658 1.5658 1.6185 1.6185 1.7114 1.7114 1.8382 1.8382 2.0429 2.0429 2.0937 2.0937 2.2414 2.2414 2.3125 2.3125 2.8496 2.8496 2.9312 2.9312 3.0321 3.0321 3.0610 3.0610 3.1207 3.1207 3.1677 3.1677 3.2883 3.2883 3.3456 3.3456 3.5755 3.5755 3.5893 3.5893 3.7634 3.7634 3.7778 3.7778 5.3565 5.3565 5.4243 5.4243 5.5481 5.5481 5.5937 5.5937 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 0.9998 0.9998 0.7200 0.7200 0.2341 0.2341 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.1355 ( 15827 PWs) bands (ev): -13.5651 -13.5651 -13.5488 -13.5488 -13.5122 -13.5122 -13.5006 -13.5006 -9.4484 -9.4484 -9.4241 -9.4241 -9.2718 -9.2718 -9.2297 -9.2297 -8.9776 -8.9776 -8.9730 -8.9730 -8.7530 -8.7530 -8.7261 -8.7261 -5.4772 -5.4772 -5.4708 -5.4708 -5.3460 -5.3460 -5.3350 -5.3350 -4.9503 -4.9503 -4.9489 -4.9489 -4.9427 -4.9427 -4.9417 -4.9417 -4.1265 -4.1265 -4.1245 -4.1245 -4.0145 -4.0145 -3.9987 -3.9987 -3.4819 -3.4819 -3.4789 -3.4789 -3.4556 -3.4556 -3.4538 -3.4538 -2.9647 -2.9647 -2.9641 -2.9641 -2.9554 -2.9554 -2.9551 -2.9551 -2.0187 -2.0187 -1.9960 -1.9960 -1.8938 -1.8938 -1.8238 -1.8238 -1.6681 -1.6681 -1.6216 -1.6216 -1.5000 -1.5000 -1.4621 -1.4621 -1.0424 -1.0424 -1.0208 -1.0208 -0.8144 -0.8144 -0.7830 -0.7830 0.0892 0.0892 0.1211 0.1211 0.3239 0.3239 0.3566 0.3566 1.1717 1.1717 1.2046 1.2046 1.3264 1.3264 1.3533 1.3533 2.0706 2.0706 2.0782 2.0782 2.1867 2.1867 2.2026 2.2026 2.2926 2.2926 2.3234 2.3234 2.8604 2.8604 2.9763 2.9763 3.1465 3.1465 3.1887 3.1887 3.2928 3.2928 3.3801 3.3801 3.5463 3.5463 3.6496 3.6496 3.9354 3.9354 4.0179 4.0179 5.1076 5.1076 5.2219 5.2219 5.2454 5.2454 5.3462 5.3462 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 0.9936 0.9936 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.1355 ( 15794 PWs) bands (ev): -13.4812 -13.4812 -13.4673 -13.4673 -13.4364 -13.4364 -13.4266 -13.4266 -9.5277 -9.5277 -9.4918 -9.4918 -9.3561 -9.3561 -9.3042 -9.3042 -9.0086 -9.0086 -8.9969 -8.9969 -8.8625 -8.8625 -8.8184 -8.8184 -5.4945 -5.4945 -5.4825 -5.4825 -5.4140 -5.4140 -5.3549 -5.3549 -4.9478 -4.9478 -4.9453 -4.9453 -4.9385 -4.9385 -4.9348 -4.9348 -4.1719 -4.1719 -4.1425 -4.1425 -4.1086 -4.1086 -4.0138 -4.0138 -3.4852 -3.4852 -3.4758 -3.4758 -3.4525 -3.4525 -3.4434 -3.4434 -2.9521 -2.9521 -2.9491 -2.9491 -2.9446 -2.9446 -2.9432 -2.9432 -2.0756 -2.0756 -1.9967 -1.9967 -1.9257 -1.9257 -1.8410 -1.8410 -1.5546 -1.5546 -1.4842 -1.4842 -1.3627 -1.3627 -1.3149 -1.3149 -0.9145 -0.9145 -0.9007 -0.9007 -0.7767 -0.7767 -0.7357 -0.7357 -0.1353 -0.1353 -0.1108 -0.1108 0.0821 0.0821 0.0946 0.0946 1.3145 1.3145 1.3531 1.3531 1.5365 1.5365 1.5762 1.5762 2.0444 2.0444 2.0729 2.0729 2.2696 2.2696 2.3273 2.3273 2.7037 2.7037 2.7539 2.7539 2.8404 2.8404 2.8913 2.8913 3.0017 3.0017 3.1744 3.1744 3.2145 3.2145 3.3332 3.3332 3.6420 3.6420 3.7007 3.7007 3.7752 3.7752 3.8203 3.8203 5.2745 5.2745 5.3009 5.3009 5.3697 5.3697 5.4175 5.4175 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 0.9600 0.9600 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387-0.1355 ( 15772 PWs) bands (ev): -13.3247 -13.3247 -13.3183 -13.3183 -13.3055 -13.3055 -13.3018 -13.3018 -9.6934 -9.6934 -9.6631 -9.6631 -9.6244 -9.6244 -9.5850 -9.5850 -8.9722 -8.9722 -8.9596 -8.9596 -8.9158 -8.9158 -8.8918 -8.8918 -5.5078 -5.5078 -5.4853 -5.4853 -5.4698 -5.4698 -5.4228 -5.4228 -4.9454 -4.9454 -4.9439 -4.9439 -4.9324 -4.9324 -4.9272 -4.9272 -4.1959 -4.1959 -4.1695 -4.1695 -4.1545 -4.1545 -4.0981 -4.0981 -3.5066 -3.5066 -3.4930 -3.4930 -3.4517 -3.4517 -3.4364 -3.4364 -2.9291 -2.9291 -2.9260 -2.9260 -2.9249 -2.9249 -2.9231 -2.9231 -1.8771 -1.8771 -1.8514 -1.8514 -1.7184 -1.7184 -1.6911 -1.6911 -1.4832 -1.4832 -1.4458 -1.4458 -1.3382 -1.3382 -1.3144 -1.3144 -1.2321 -1.2321 -1.1926 -1.1926 -1.0937 -1.0937 -1.0302 -1.0302 0.0804 0.0804 0.1096 0.1096 0.1686 0.1686 0.2098 0.2098 1.5658 1.5658 1.6185 1.6185 1.7114 1.7114 1.8382 1.8382 2.0429 2.0429 2.0937 2.0937 2.2413 2.2413 2.3125 2.3125 2.8496 2.8496 2.9312 2.9312 3.0321 3.0321 3.0610 3.0610 3.1207 3.1207 3.1677 3.1677 3.2883 3.2883 3.3456 3.3456 3.5755 3.5755 3.5893 3.5893 3.7634 3.7634 3.7778 3.7778 5.3565 5.3565 5.4243 5.4243 5.5481 5.5481 5.5937 5.5937 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 0.9998 0.9998 0.7200 0.7200 0.2341 0.2341 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0449 ev ! total energy = -700.59704056 Ry Harris-Foulkes estimate = -700.59704056 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.57161413 Ry hartree contribution = 170.34829817 Ry xc contribution = -211.46793486 Ry ewald contribution = -441.90490467 Ry smearing contrib. (-TS) = -0.00088506 Ry convergence has been achieved in 21 iterations Writing output data file HgSNCl.save init_run : 4.94s CPU 5.22s WALL ( 1 calls) electrons : 253.06s CPU 262.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.08s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 208.86s CPU 210.60s WALL ( 21 calls) sum_band : 37.54s CPU 41.40s WALL ( 21 calls) v_of_rho : 0.32s CPU 0.30s WALL ( 22 calls) v_h : 0.04s CPU 0.03s WALL ( 22 calls) v_xc : 0.28s CPU 0.28s WALL ( 22 calls) newd : 6.14s CPU 9.76s WALL ( 22 calls) mix_rho : 0.24s CPU 0.25s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.55s WALL ( 645 calls) cegterg : 199.48s CPU 201.14s WALL ( 315 calls) Called by sum_band: sum_band:bec : 4.86s CPU 4.84s WALL ( 315 calls) addusdens : 4.18s CPU 7.64s WALL ( 21 calls) Called by *egterg: h_psi : 133.31s CPU 134.86s WALL ( 1056 calls) s_psi : 18.08s CPU 18.09s WALL ( 1056 calls) g_psi : 0.20s CPU 0.19s WALL ( 726 calls) cdiaghg : 30.01s CPU 30.17s WALL ( 1041 calls) cegterg:over : 7.66s CPU 7.65s WALL ( 726 calls) cegterg:upda : 5.23s CPU 5.20s WALL ( 726 calls) cegterg:last : 3.04s CPU 3.07s WALL ( 330 calls) cdiaghg:chol : 1.41s CPU 1.47s WALL ( 1041 calls) cdiaghg:inve : 1.10s CPU 1.12s WALL ( 1041 calls) cdiaghg:para : 2.21s CPU 2.17s WALL ( 2082 calls) Called by h_psi: h_psi:vloc : 105.10s CPU 106.70s WALL ( 1056 calls) h_psi:vnl : 27.86s CPU 27.80s WALL ( 1056 calls) add_vuspsi : 14.85s CPU 14.76s WALL ( 1056 calls) General routines calbec : 18.34s CPU 18.42s WALL ( 1371 calls) fft : 0.85s CPU 0.85s WALL ( 666 calls) ffts : 0.09s CPU 0.09s WALL ( 172 calls) fftw : 119.65s CPU 121.60s WALL ( 526872 calls) interpolate : 0.31s CPU 0.30s WALL ( 172 calls) Parallel routines fft_scatter : 66.56s CPU 67.68s WALL ( 527710 calls) PWSCF : 4m27.11s CPU 4m39.32s WALL This run was terminated on: 10: 8:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=