Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:47 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 76 33 9 4792 1390 212 Max 77 34 10 4797 1431 217 Sum 5493 2423 693 345179 101507 15485 bravais-lattice index = 14 lattice parameter (alat) = 13.4303 a.u. unit-cell volume = 2409.0089 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 13.430283 celldm(2)= 1.000985 celldm(3)= 1.186999 celldm(4)= -0.099667 celldm(5)= -0.330514 celldm(6)= -0.392979 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.393366 0.920453 0.000000 ) a(3) = ( -0.392320 -0.296318 1.080392 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.427362 0.480340 ) b(2) = ( 0.000000 1.086421 0.297972 ) b(3) = ( 0.000000 0.000000 0.925590 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3085300), wk = 0.0416667 k( 3) = ( 0.0000000 0.2716054 0.0744929), wk = 0.0416667 k( 4) = ( 0.0000000 0.2716054 0.3830229), wk = 0.0416667 k( 5) = ( 0.0000000 0.2716054 -0.2340371), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5432107 -0.1489858), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5432107 0.1595442), wk = 0.0416667 k( 8) = ( 0.2500000 0.1068404 0.1200849), wk = 0.0416667 k( 9) = ( 0.2500000 0.1068404 0.4286149), wk = 0.0416667 k( 10) = ( 0.2500000 0.1068404 -0.1884451), wk = 0.0416667 k( 11) = ( 0.2500000 0.3784458 0.1945778), wk = 0.0416667 k( 12) = ( 0.2500000 0.3784458 0.5031079), wk = 0.0416667 k( 13) = ( 0.2500000 0.3784458 -0.1139522), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4363704 -0.0289009), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4363704 0.2796291), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4363704 -0.3374309), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1647650 0.0455920), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1647650 0.3541220), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1647650 -0.2629380), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2136808 -0.2401698), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2136808 0.0683602), wk = 0.0416667 k( 22) = ( -0.5000000 0.0579246 -0.1656769), wk = 0.0416667 k( 23) = ( -0.5000000 0.0579246 0.1428531), wk = 0.0416667 k( 24) = ( -0.5000000 0.0579246 -0.4742069), wk = 0.0416667 k( 25) = ( -0.5000000 -0.7568915 -0.3891556), wk = 0.0208333 k( 26) = ( -0.5000000 -0.7568915 -0.0806256), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 345179 G-vectors FFT dimensions: ( 90, 90, 108) Smooth grid: 101507 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 362, 98) NL pseudopotentials 0.82 Mb ( 181, 296) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4797) G-vector shells 0.04 Mb ( 4797) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 362, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.89 Mb ( 296, 2, 98) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 81.99931, renormalised to 82.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 91.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 20.5 secs total energy = -426.18776459 Ry Harris-Foulkes estimate = -428.65743547 Ry estimated scf accuracy < 3.19848448 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 4.3 total cpu time spent up to now is 34.4 secs total energy = -424.42927100 Ry Harris-Foulkes estimate = -430.59603020 Ry estimated scf accuracy < 18.29313775 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 4.9 total cpu time spent up to now is 49.1 secs total energy = -428.06474423 Ry Harris-Foulkes estimate = -428.11515219 Ry estimated scf accuracy < 0.12035458 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.9 total cpu time spent up to now is 61.6 secs total energy = -428.08336265 Ry Harris-Foulkes estimate = -428.09428554 Ry estimated scf accuracy < 0.02394767 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 3.9 total cpu time spent up to now is 74.2 secs total energy = -428.08815439 Ry Harris-Foulkes estimate = -428.09131923 Ry estimated scf accuracy < 0.00753907 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-06, avg # of iterations = 3.8 total cpu time spent up to now is 86.2 secs total energy = -428.08944113 Ry Harris-Foulkes estimate = -428.08996359 Ry estimated scf accuracy < 0.00148464 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.2 total cpu time spent up to now is 99.0 secs total energy = -428.08971567 Ry Harris-Foulkes estimate = -428.08984420 Ry estimated scf accuracy < 0.00036501 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 2.3 total cpu time spent up to now is 109.2 secs total energy = -428.08973414 Ry Harris-Foulkes estimate = -428.08976670 Ry estimated scf accuracy < 0.00008666 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.4 total cpu time spent up to now is 120.0 secs total energy = -428.08974223 Ry Harris-Foulkes estimate = -428.08974872 Ry estimated scf accuracy < 0.00001387 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.6 total cpu time spent up to now is 133.0 secs total energy = -428.08974647 Ry Harris-Foulkes estimate = -428.08974684 Ry estimated scf accuracy < 0.00000062 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-10, avg # of iterations = 3.3 total cpu time spent up to now is 146.9 secs total energy = -428.08974677 Ry Harris-Foulkes estimate = -428.08974680 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 159.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -17.7686 -17.7686 -15.9473 -15.9473 -12.5496 -12.5496 -9.7528 -9.7528 -9.6906 -9.6906 -9.5448 -9.5448 -9.2798 -9.2798 -9.0208 -9.0208 -8.9397 -8.9397 -6.6194 -6.6194 -5.8779 -5.8779 -5.6672 -5.6672 -4.7553 -4.7553 -4.6677 -4.6677 -4.4089 -4.4089 -4.3439 -4.3439 -3.8506 -3.8506 -3.6725 -3.6725 -3.3042 -3.3042 -3.2176 -3.2176 -2.8934 -2.8934 -2.8481 -2.8481 -2.7728 -2.7728 -2.6130 -2.6130 -2.4804 -2.4804 -1.8520 -1.8520 -1.4404 -1.4404 -1.2274 -1.2274 -0.2763 -0.2763 0.0794 0.0794 0.1299 0.1299 0.4592 0.4592 0.5171 0.5171 0.7513 0.7513 1.0223 1.0223 1.5032 1.5032 1.5113 1.5113 1.7013 1.7013 1.8293 1.8293 2.0993 2.0993 2.2108 2.2108 4.5590 4.5590 4.9005 4.9005 5.0569 5.0569 5.5832 5.5832 7.7971 7.7971 8.0163 8.0163 8.3026 8.3026 8.3949 8.3949 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 0.0000 0.0000 0.0000 0.0000 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 0.3085 ( 12684 PWs) bands (ev): -17.7685 -17.7685 -15.9475 -15.9475 -12.5502 -12.5502 -9.7498 -9.7498 -9.6778 -9.6778 -9.5369 -9.5369 -9.2570 -9.2570 -9.0483 -9.0483 -8.9666 -8.9666 -6.6296 -6.6296 -5.8793 -5.8793 -5.6667 -5.6667 -4.7612 -4.7612 -4.6511 -4.6511 -4.4252 -4.4252 -4.3354 -4.3354 -3.8494 -3.8494 -3.6796 -3.6796 -3.2673 -3.2673 -3.2238 -3.2238 -2.9220 -2.9220 -2.8070 -2.8070 -2.7621 -2.7621 -2.5975 -2.5975 -2.4817 -2.4817 -1.7842 -1.7842 -1.4215 -1.4215 -1.2451 -1.2451 -0.2557 -0.2557 0.0731 0.0731 0.1871 0.1871 0.2933 0.2933 0.3688 0.3688 0.8298 0.8298 1.1339 1.1339 1.3750 1.3750 1.4993 1.4993 1.5834 1.5834 1.9482 1.9482 2.0719 2.0719 2.1442 2.1442 4.6126 4.6126 4.9356 4.9356 5.2424 5.2424 5.6775 5.6775 7.5527 7.5527 7.9654 7.9654 8.1141 8.1141 8.4806 8.4807 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 0.0000 0.0000 0.0000 0.0000 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 0.2716 0.0745 ( 12704 PWs) bands (ev): -17.7684 -17.7684 -15.9474 -15.9474 -12.5514 -12.5514 -9.7356 -9.7356 -9.6914 -9.6914 -9.5180 -9.5180 -9.3173 -9.3173 -9.0056 -9.0056 -8.9494 -8.9494 -6.6225 -6.6225 -5.8792 -5.8792 -5.6761 -5.6761 -4.7528 -4.7528 -4.6832 -4.6832 -4.4215 -4.4215 -4.3477 -4.3477 -3.8693 -3.8693 -3.6737 -3.6737 -3.2936 -3.2936 -3.2305 -3.2305 -2.9095 -2.9095 -2.8394 -2.8394 -2.7497 -2.7497 -2.6095 -2.6095 -2.4898 -2.4898 -1.9847 -1.9847 -1.4432 -1.4432 -1.3173 -1.3173 -0.1672 -0.1672 0.0239 0.0239 0.2825 0.2825 0.4134 0.4134 0.7251 0.7251 0.8926 0.8926 1.1609 1.1609 1.4209 1.4209 1.5176 1.5176 1.7161 1.7161 1.8656 1.8656 2.0817 2.0817 2.1863 2.1863 4.5433 4.5433 5.0652 5.0652 5.1760 5.1760 5.5770 5.5770 7.1348 7.1348 7.5009 7.5009 8.0385 8.0385 8.2992 8.2992 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 0.0000 0.0000 0.0000 0.0000 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 0.2716 0.3830 ( 12702 PWs) bands (ev): -17.7683 -17.7683 -15.9476 -15.9476 -12.5520 -12.5520 -9.7411 -9.7411 -9.6872 -9.6872 -9.4825 -9.4825 -9.2967 -9.2967 -9.0443 -9.0443 -8.9744 -8.9744 -6.6327 -6.6327 -5.8797 -5.8797 -5.6772 -5.6772 -4.7556 -4.7556 -4.6648 -4.6648 -4.4325 -4.4325 -4.3440 -4.3440 -3.8621 -3.8621 -3.6823 -3.6823 -3.2565 -3.2565 -3.2381 -3.2381 -2.9225 -2.9225 -2.8108 -2.8108 -2.7516 -2.7516 -2.5962 -2.5962 -2.4961 -2.4961 -1.8880 -1.8880 -1.4758 -1.4758 -1.3312 -1.3312 -0.1756 -0.1756 0.0232 0.0232 0.2943 0.2943 0.3433 0.3433 0.6838 0.6838 0.8969 0.8969 1.1653 1.1653 1.3463 1.3463 1.5131 1.5131 1.6174 1.6174 2.0034 2.0034 2.0343 2.0343 2.1702 2.1702 4.5163 4.5163 5.0833 5.0833 5.3776 5.3776 5.6537 5.6537 7.0552 7.0552 7.4333 7.4333 7.9467 7.9467 8.2210 8.2210 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 0.0000 0.0000 0.0000 0.0000 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 0.2716-0.2340 ( 12710 PWs) bands (ev): -17.7684 -17.7684 -15.9475 -15.9475 -12.5522 -12.5522 -9.7348 -9.7348 -9.6752 -9.6752 -9.5061 -9.5061 -9.2953 -9.2953 -9.0397 -9.0397 -8.9777 -8.9777 -6.6246 -6.6246 -5.8794 -5.8794 -5.6811 -5.6811 -4.7444 -4.7444 -4.6760 -4.6760 -4.4255 -4.4255 -4.3491 -4.3491 -3.8596 -3.8596 -3.6824 -3.6824 -3.2674 -3.2674 -3.2181 -3.2181 -2.9115 -2.9115 -2.8243 -2.8243 -2.7588 -2.7588 -2.6108 -2.6108 -2.4949 -2.4949 -1.9262 -1.9262 -1.4216 -1.4216 -1.3548 -1.3548 -0.0699 -0.0699 0.0447 0.0447 0.2297 0.2297 0.2989 0.2989 0.6348 0.6348 0.7993 0.7993 1.2565 1.2565 1.4241 1.4241 1.5185 1.5185 1.6245 1.6245 1.9165 1.9165 2.0941 2.0941 2.1842 2.1842 4.5665 4.5665 4.9839 4.9839 5.3912 5.3912 5.6433 5.6433 7.0695 7.0695 7.5330 7.5330 7.8626 7.8626 8.2637 8.2637 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5432-0.1490 ( 12688 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5532 -12.5532 -9.7230 -9.7230 -9.6904 -9.6904 -9.4547 -9.4547 -9.3886 -9.3886 -8.9866 -8.9866 -8.9627 -8.9627 -6.6258 -6.6258 -5.8805 -5.8805 -5.6850 -5.6850 -4.7448 -4.7448 -4.7052 -4.7052 -4.4329 -4.4329 -4.3527 -4.3527 -3.8873 -3.8873 -3.6739 -3.6739 -3.2839 -3.2839 -3.2430 -3.2430 -2.9164 -2.9164 -2.8403 -2.8403 -2.7308 -2.7308 -2.6034 -2.6034 -2.5025 -2.5025 -2.0650 -2.0650 -1.5155 -1.5155 -1.3490 -1.3490 -0.1418 -0.1418 0.1696 0.1696 0.2543 0.2543 0.3689 0.3689 0.9234 0.9234 1.1213 1.1213 1.2212 1.2212 1.4217 1.4217 1.4287 1.4287 1.7629 1.7629 1.9396 1.9396 2.1096 2.1096 2.1435 2.1435 4.4603 4.4603 5.2710 5.2710 5.3770 5.3770 5.5984 5.5984 6.7071 6.7071 6.7212 6.7212 7.7754 7.7754 8.1312 8.1312 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5432 0.1595 ( 12694 PWs) bands (ev): -17.7682 -17.7682 -15.9476 -15.9476 -12.5540 -12.5540 -9.7266 -9.7266 -9.6832 -9.6832 -9.4163 -9.4163 -9.3712 -9.3712 -9.0308 -9.0308 -8.9904 -8.9904 -6.6277 -6.6277 -5.8798 -5.8798 -5.6917 -5.6917 -4.7250 -4.7250 -4.7041 -4.7041 -4.4329 -4.4329 -4.3572 -4.3572 -3.8726 -3.8726 -3.6830 -3.6830 -3.2599 -3.2599 -3.2312 -3.2312 -2.9137 -2.9137 -2.8314 -2.8314 -2.7436 -2.7436 -2.6118 -2.6118 -2.5069 -2.5069 -2.0152 -2.0152 -1.4869 -1.4869 -1.3874 -1.3874 -0.0333 -0.0333 0.0900 0.0900 0.2111 0.2111 0.3477 0.3477 0.7431 0.7431 1.0903 1.0903 1.2865 1.2865 1.4094 1.4094 1.4765 1.4765 1.7827 1.7827 1.8901 1.8901 2.1240 2.1240 2.1803 2.1803 4.4634 4.4634 5.2516 5.2516 5.5043 5.5043 5.6221 5.6221 6.6042 6.6042 6.8284 6.8284 7.7987 7.7987 7.9042 7.9042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1068 0.1201 ( 12708 PWs) bands (ev): -17.7683 -17.7683 -15.9476 -15.9476 -12.5515 -12.5515 -9.7403 -9.7403 -9.6885 -9.6885 -9.5239 -9.5239 -9.3084 -9.3084 -9.0104 -9.0104 -8.9539 -8.9539 -6.6238 -6.6238 -5.8779 -5.8779 -5.6754 -5.6754 -4.7604 -4.7604 -4.6737 -4.6737 -4.4178 -4.4178 -4.3334 -4.3334 -3.8722 -3.8722 -3.6795 -3.6795 -3.2771 -3.2771 -3.2382 -3.2382 -2.9124 -2.9124 -2.8127 -2.8127 -2.7474 -2.7474 -2.6032 -2.6032 -2.4764 -2.4764 -1.8186 -1.8186 -1.4178 -1.4178 -1.2638 -1.2638 -0.2385 -0.2385 -0.0456 -0.0456 0.1357 0.1357 0.3962 0.3962 0.4597 0.4597 0.9314 0.9314 1.1869 1.1869 1.3837 1.3837 1.5259 1.5259 1.6933 1.6933 1.8712 1.8712 2.0509 2.0509 2.1428 2.1428 4.5674 4.5674 4.9736 4.9736 5.1718 5.1718 5.5738 5.5738 7.6292 7.6292 7.9541 7.9541 8.1987 8.1987 8.4468 8.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1068 0.4286 ( 12679 PWs) bands (ev): -17.7683 -17.7683 -15.9477 -15.9477 -12.5521 -12.5521 -9.7509 -9.7509 -9.6813 -9.6813 -9.4862 -9.4862 -9.2859 -9.2859 -9.0540 -9.0540 -8.9767 -8.9767 -6.6307 -6.6307 -5.8785 -5.8785 -5.6771 -5.6771 -4.7525 -4.7525 -4.6608 -4.6608 -4.4269 -4.4269 -4.3360 -4.3360 -3.8673 -3.8673 -3.6753 -3.6753 -3.2711 -3.2711 -3.2195 -3.2195 -2.9170 -2.9170 -2.7988 -2.7988 -2.7489 -2.7489 -2.6029 -2.6029 -2.4827 -2.4827 -1.8002 -1.8002 -1.4011 -1.4011 -1.2243 -1.2243 -0.2825 -0.2825 0.0328 0.0328 0.2055 0.2055 0.3444 0.3444 0.4595 0.4595 0.7297 0.7297 1.0782 1.0782 1.3596 1.3596 1.5322 1.5322 1.6421 1.6421 1.9775 1.9775 2.0502 2.0502 2.1728 2.1728 4.5750 4.5750 5.0085 5.0085 5.1934 5.1934 5.6571 5.6571 7.6261 7.6261 7.8417 7.8417 8.1730 8.1730 8.4479 8.4480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1068-0.1884 ( 12719 PWs) bands (ev): -17.7683 -17.7683 -15.9475 -15.9475 -12.5522 -12.5522 -9.7405 -9.7405 -9.6795 -9.6795 -9.5152 -9.5152 -9.2819 -9.2819 -9.0415 -9.0415 -8.9772 -8.9772 -6.6223 -6.6223 -5.8800 -5.8800 -5.6826 -5.6826 -4.7446 -4.7446 -4.6783 -4.6783 -4.4093 -4.4093 -4.3399 -4.3399 -3.8659 -3.8659 -3.6815 -3.6815 -3.2566 -3.2566 -3.2144 -3.2144 -2.8946 -2.8946 -2.8325 -2.8325 -2.7477 -2.7477 -2.6104 -2.6104 -2.4759 -2.4759 -1.8441 -1.8441 -1.4259 -1.4259 -1.1638 -1.1638 -0.1926 -0.1926 -0.0769 -0.0769 0.1557 0.1557 0.3209 0.3209 0.3911 0.3911 0.8204 0.8204 1.1210 1.1210 1.4144 1.4144 1.5412 1.5412 1.6268 1.6268 1.9359 1.9359 2.0597 2.0597 2.2296 2.2296 4.5990 4.5990 4.9117 4.9117 5.3056 5.3056 5.5989 5.5989 7.6414 7.6414 7.8914 7.8914 8.1670 8.1670 8.3716 8.3716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3784 0.1946 ( 12701 PWs) bands (ev): -17.7682 -17.7682 -15.9477 -15.9477 -12.5533 -12.5533 -9.7250 -9.7250 -9.6909 -9.6909 -9.4723 -9.4723 -9.3677 -9.3677 -8.9926 -8.9926 -8.9657 -8.9657 -6.6262 -6.6262 -5.8792 -5.8792 -5.6842 -5.6842 -4.7447 -4.7447 -4.6995 -4.6995 -4.4281 -4.4281 -4.3455 -4.3455 -3.8880 -3.8880 -3.6788 -3.6788 -3.2730 -3.2730 -3.2398 -3.2398 -2.9127 -2.9127 -2.8195 -2.8195 -2.7341 -2.7341 -2.6036 -2.6036 -2.4950 -2.4950 -1.9420 -1.9420 -1.4713 -1.4713 -1.3398 -1.3398 -0.0440 -0.0440 0.1027 0.1027 0.2412 0.2412 0.3416 0.3416 0.6412 0.6412 0.8535 0.8535 1.1938 1.1938 1.3366 1.3366 1.5723 1.5723 1.7876 1.7876 1.9386 1.9386 2.0215 2.0215 2.1564 2.1564 4.5295 4.5295 5.0303 5.0303 5.3532 5.3532 5.5803 5.5803 7.0605 7.0605 7.5125 7.5125 8.0171 8.0171 8.2625 8.2625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3784 0.5031 ( 12692 PWs) bands (ev): -17.7681 -17.7681 -15.9477 -15.9477 -12.5541 -12.5541 -9.7340 -9.7340 -9.6830 -9.6830 -9.4349 -9.4349 -9.3424 -9.3424 -9.0404 -9.0404 -8.9921 -8.9921 -6.6273 -6.6273 -5.8789 -5.8789 -5.6916 -5.6916 -4.7316 -4.7316 -4.6929 -4.6929 -4.4263 -4.4263 -4.3471 -4.3471 -3.8752 -3.8752 -3.6788 -3.6788 -3.2633 -3.2633 -3.2217 -3.2217 -2.9091 -2.9091 -2.8148 -2.8148 -2.7408 -2.7408 -2.6123 -2.6123 -2.4953 -2.4953 -1.9094 -1.9094 -1.4196 -1.4196 -1.3692 -1.3692 -0.1316 -0.1316 0.0408 0.0408 0.2254 0.2254 0.3670 0.3670 0.6364 0.6364 0.7967 0.7967 1.2308 1.2308 1.3814 1.3814 1.5253 1.5253 1.7268 1.7268 1.9752 1.9752 2.0485 2.0485 2.2119 2.2119 4.5119 4.5119 5.1660 5.1660 5.2770 5.2770 5.6020 5.6020 6.9755 6.9755 7.5473 7.5473 7.8643 7.8643 8.3103 8.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3784-0.1140 ( 12717 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5540 -12.5540 -9.7345 -9.7345 -9.6831 -9.6831 -9.4470 -9.4470 -9.3362 -9.3362 -9.0290 -9.0290 -8.9964 -8.9964 -6.6254 -6.6254 -5.8803 -5.8803 -5.6932 -5.6932 -4.7322 -4.7322 -4.7004 -4.7004 -4.4196 -4.4196 -4.3428 -4.3428 -3.8778 -3.8778 -3.6797 -3.6797 -3.2558 -3.2558 -3.2234 -3.2234 -2.8996 -2.8996 -2.8319 -2.8319 -2.7300 -2.7300 -2.6073 -2.6073 -2.4827 -2.4827 -1.9655 -1.9655 -1.4301 -1.4301 -1.2976 -1.2976 -0.2241 -0.2241 -0.0058 -0.0058 0.2399 0.2399 0.3265 0.3265 0.6511 0.6511 1.0280 1.0280 1.2090 1.2090 1.3027 1.3027 1.5559 1.5559 1.7129 1.7129 1.9333 1.9333 2.0434 2.0434 2.2554 2.2554 4.4439 4.4439 5.1394 5.1394 5.4085 5.4085 5.5424 5.5424 7.0430 7.0430 7.5686 7.5686 7.9065 7.9065 8.0856 8.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4364-0.0289 ( 12688 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5516 -12.5516 -9.7300 -9.7300 -9.6820 -9.6820 -9.4606 -9.4606 -9.3776 -9.3776 -8.9942 -8.9942 -8.9726 -8.9726 -6.6244 -6.6244 -5.8779 -5.8779 -5.6763 -5.6763 -4.7358 -4.7358 -4.7068 -4.7068 -4.4308 -4.4308 -4.3593 -4.3593 -3.8687 -3.8687 -3.6846 -3.6846 -3.2637 -3.2637 -3.2365 -3.2365 -2.9126 -2.9126 -2.8380 -2.8380 -2.7567 -2.7567 -2.6154 -2.6154 -2.5102 -2.5102 -2.0616 -2.0616 -1.5265 -1.5265 -1.3875 -1.3875 0.0168 0.0168 0.1205 0.1205 0.2957 0.2957 0.3395 0.3395 0.7260 0.7260 1.0783 1.0783 1.2354 1.2354 1.3806 1.3806 1.4481 1.4481 1.8569 1.8569 1.9738 1.9738 2.0997 2.0997 2.2453 2.2453 4.4601 4.4601 5.2588 5.2588 5.3856 5.3856 5.6147 5.6147 6.6540 6.6540 6.7859 6.7859 7.8554 7.8554 8.2258 8.2258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4364 0.2796 ( 12677 PWs) bands (ev): -17.7682 -17.7682 -15.9476 -15.9476 -12.5523 -12.5523 -9.7331 -9.7331 -9.6761 -9.6761 -9.4268 -9.4268 -9.3569 -9.3569 -9.0269 -9.0269 -9.0088 -9.0088 -6.6277 -6.6277 -5.8790 -5.8790 -5.6820 -5.6820 -4.7336 -4.7336 -4.6940 -4.6940 -4.4340 -4.4340 -4.3526 -4.3526 -3.8625 -3.8625 -3.6746 -3.6746 -3.2591 -3.2591 -3.2286 -3.2286 -2.9175 -2.9175 -2.8196 -2.8196 -2.7578 -2.7578 -2.6119 -2.6119 -2.5082 -2.5082 -1.9953 -1.9953 -1.5408 -1.5408 -1.3884 -1.3884 -0.1387 -0.1387 0.1264 0.1264 0.1942 0.1942 0.3217 0.3217 0.8459 0.8459 1.1269 1.1269 1.2172 1.2172 1.3882 1.3882 1.4829 1.4829 1.8394 1.8394 1.9171 1.9171 2.0554 2.0554 2.2805 2.2805 4.5470 4.5470 5.2428 5.2428 5.4286 5.4286 5.6110 5.6110 6.6184 6.6184 6.8298 6.8298 7.6913 7.6913 8.1185 8.1185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4364-0.3374 ( 12697 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5520 -12.5520 -9.7402 -9.7402 -9.6832 -9.6832 -9.4223 -9.4223 -9.3503 -9.3503 -9.0300 -9.0300 -8.9997 -8.9997 -6.6320 -6.6320 -5.8805 -5.8805 -5.6794 -5.6794 -4.7302 -4.7302 -4.6987 -4.6987 -4.4329 -4.4329 -4.3548 -4.3548 -3.8657 -3.8657 -3.6766 -3.6766 -3.2549 -3.2549 -3.2307 -3.2307 -2.9156 -2.9156 -2.8352 -2.8352 -2.7447 -2.7447 -2.6065 -2.6065 -2.5054 -2.5054 -2.0583 -2.0583 -1.4961 -1.4961 -1.3411 -1.3411 -0.1214 -0.1214 0.1219 0.1219 0.1728 0.1728 0.3476 0.3476 0.8133 0.8133 1.0197 1.0197 1.3056 1.3056 1.4070 1.4070 1.5085 1.5085 1.7892 1.7892 1.8796 1.8796 2.0911 2.0911 2.2755 2.2755 4.4622 4.4622 5.2738 5.2738 5.4864 5.4864 5.6106 5.6106 6.6849 6.6849 6.7892 6.7892 7.7669 7.7669 8.0321 8.0321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1648 0.0456 ( 12693 PWs) bands (ev): -17.7684 -17.7684 -15.9474 -15.9474 -12.5498 -12.5498 -9.7441 -9.7441 -9.6811 -9.6811 -9.5178 -9.5178 -9.3121 -9.3121 -9.0134 -9.0134 -8.9598 -8.9598 -6.6220 -6.6220 -5.8766 -5.8766 -5.6676 -5.6676 -4.7570 -4.7570 -4.6749 -4.6749 -4.4227 -4.4227 -4.3455 -4.3455 -3.8515 -3.8515 -3.6845 -3.6845 -3.2717 -3.2717 -3.2325 -3.2325 -2.9115 -2.9115 -2.8276 -2.8276 -2.7723 -2.7723 -2.6132 -2.6132 -2.4924 -2.4924 -1.9662 -1.9662 -1.4289 -1.4289 -1.3880 -1.3880 -0.1984 -0.1984 -0.0062 -0.0062 0.3073 0.3073 0.4021 0.4021 0.6682 0.6682 0.9273 0.9273 1.2443 1.2443 1.3939 1.3939 1.5154 1.5154 1.7246 1.7246 1.9180 1.9180 2.0912 2.0912 2.1959 2.1959 4.4971 4.4971 5.1342 5.1342 5.1839 5.1839 5.6009 5.6009 7.1406 7.1406 7.5360 7.5360 7.9698 7.9698 8.4075 8.4076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1648 0.3541 ( 12677 PWs) bands (ev): -17.7683 -17.7683 -15.9476 -15.9476 -12.5504 -12.5504 -9.7504 -9.7504 -9.6729 -9.6729 -9.4888 -9.4888 -9.2905 -9.2905 -9.0454 -9.0454 -8.9891 -8.9891 -6.6312 -6.6312 -5.8786 -5.8786 -5.6675 -5.6675 -4.7555 -4.7555 -4.6607 -4.6607 -4.4328 -4.4328 -4.3435 -4.3435 -3.8529 -3.8529 -3.6715 -3.6715 -3.2682 -3.2682 -3.2246 -3.2246 -2.9220 -2.9220 -2.8072 -2.8072 -2.7661 -2.7661 -2.6005 -2.6005 -2.4998 -2.4998 -1.8902 -1.8902 -1.4732 -1.4732 -1.3571 -1.3571 -0.1947 -0.1947 0.0147 0.0147 0.2382 0.2382 0.3386 0.3386 0.7183 0.7183 0.9325 0.9325 1.1791 1.1791 1.3717 1.3717 1.5002 1.5002 1.6190 1.6190 1.9907 1.9907 2.0534 2.0534 2.1911 2.1911 4.6023 4.6023 5.0414 5.0414 5.3310 5.3310 5.6586 5.6586 7.0774 7.0774 7.5163 7.5163 7.8723 7.8723 8.2944 8.2944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1648-0.2629 ( 12692 PWs) bands (ev): -17.7683 -17.7683 -15.9475 -15.9475 -12.5502 -12.5502 -9.7466 -9.7466 -9.6809 -9.6809 -9.4982 -9.4982 -9.2866 -9.2866 -9.0457 -9.0457 -8.9771 -8.9771 -6.6287 -6.6287 -5.8802 -5.8802 -5.6688 -5.6688 -4.7432 -4.7432 -4.6758 -4.6758 -4.4237 -4.4237 -4.3505 -4.3505 -3.8535 -3.8535 -3.6789 -3.6789 -3.2592 -3.2592 -3.2175 -3.2175 -2.9115 -2.9115 -2.8326 -2.8326 -2.7617 -2.7617 -2.6104 -2.6104 -2.4962 -2.4962 -1.9841 -1.9841 -1.4241 -1.4241 -1.2762 -1.2762 -0.0916 -0.0916 0.0288 0.0288 0.2370 0.2370 0.2999 0.2999 0.5855 0.5855 0.7959 0.7959 1.2283 1.2283 1.3771 1.3771 1.5411 1.5411 1.6540 1.6540 1.9583 1.9583 2.0810 2.0810 2.2538 2.2538 4.5864 4.5864 4.9869 4.9869 5.3624 5.3624 5.6557 5.6557 7.1714 7.1714 7.5519 7.5519 8.0050 8.0050 8.1818 8.1818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2137-0.2402 ( 12704 PWs) bands (ev): -17.7681 -17.7681 -15.9479 -15.9479 -12.5534 -12.5534 -9.7286 -9.7286 -9.6865 -9.6865 -9.4943 -9.4943 -9.3455 -9.3455 -8.9960 -8.9960 -8.9713 -8.9713 -6.6267 -6.6267 -5.8780 -5.8780 -5.6833 -5.6833 -4.7505 -4.7505 -4.6854 -4.6854 -4.4263 -4.4263 -4.3348 -4.3348 -3.8919 -3.8919 -3.6832 -3.6832 -3.2686 -3.2686 -3.2409 -3.2409 -2.9086 -2.9086 -2.8013 -2.8013 -2.7347 -2.7347 -2.6042 -2.6042 -2.4845 -2.4845 -1.7983 -1.7983 -1.4059 -1.4059 -1.2991 -1.2991 -0.0945 -0.0945 0.1200 0.1200 0.2704 0.2704 0.2770 0.2770 0.3488 0.3488 0.7191 0.7191 1.1116 1.1116 1.2851 1.2851 1.5998 1.5998 1.8207 1.8207 1.8568 1.8568 2.0867 2.0867 2.1143 2.1143 4.5945 4.5945 4.9128 4.9128 5.2995 5.2995 5.5911 5.5911 7.7103 7.7103 7.9489 7.9489 8.4011 8.4012 8.4110 8.4110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2137 0.0684 ( 12703 PWs) bands (ev): -17.7681 -17.7681 -15.9477 -15.9477 -12.5540 -12.5540 -9.7415 -9.7415 -9.6833 -9.6833 -9.4544 -9.4544 -9.3183 -9.3183 -9.0474 -9.0474 -8.9891 -8.9891 -6.6250 -6.6250 -5.8794 -5.8794 -5.6932 -5.6932 -4.7350 -4.7350 -4.6931 -4.6931 -4.4110 -4.4110 -4.3347 -4.3347 -3.8825 -3.8825 -3.6778 -3.6778 -3.2678 -3.2678 -3.2054 -3.2054 -2.8927 -2.8927 -2.8189 -2.8189 -2.7284 -2.7284 -2.6051 -2.6051 -2.4731 -2.4731 -1.8204 -1.8204 -1.4160 -1.4160 -1.2086 -1.2086 -0.2562 -0.2562 -0.1162 -0.1162 0.0876 0.0876 0.3964 0.3964 0.4627 0.4627 0.9275 0.9275 1.0927 1.0927 1.3344 1.3344 1.5641 1.5641 1.7248 1.7248 1.9491 1.9491 2.0564 2.0564 2.1945 2.1945 4.5613 4.5613 5.0774 5.0774 5.1753 5.1753 5.5297 5.5297 7.6807 7.6807 7.8913 7.8913 8.2700 8.2700 8.6382 8.6382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0579-0.1657 ( 12670 PWs) bands (ev): -17.7681 -17.7681 -15.9477 -15.9477 -12.5517 -12.5517 -9.7335 -9.7335 -9.6806 -9.6806 -9.4739 -9.4739 -9.3611 -9.3611 -9.0003 -9.0003 -8.9757 -8.9757 -6.6257 -6.6257 -5.8767 -5.8767 -5.6755 -5.6755 -4.7520 -4.7520 -4.6878 -4.6878 -4.4283 -4.4283 -4.3437 -4.3437 -3.8722 -3.8722 -3.6888 -3.6888 -3.2628 -3.2628 -3.2321 -3.2321 -2.9117 -2.9117 -2.8103 -2.8103 -2.7543 -2.7543 -2.6083 -2.6083 -2.4988 -2.4988 -1.9062 -1.9062 -1.5029 -1.5029 -1.3764 -1.3764 -0.0836 -0.0836 0.0861 0.0861 0.2311 0.2311 0.3082 0.3082 0.6477 0.6477 0.8936 0.8936 1.2328 1.2328 1.3375 1.3375 1.5715 1.5715 1.7914 1.7914 1.9778 1.9778 2.0572 2.0572 2.1570 2.1570 4.4892 4.4892 5.0847 5.0847 5.3561 5.3561 5.6034 5.6034 7.0696 7.0696 7.5131 7.5131 8.0152 8.0152 8.4609 8.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0579 0.1429 ( 12677 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5523 -12.5523 -9.7388 -9.7388 -9.6794 -9.6794 -9.4510 -9.4510 -9.3297 -9.3297 -9.0389 -9.0389 -8.9977 -8.9977 -6.6253 -6.6253 -5.8796 -5.8796 -5.6835 -5.6835 -4.7298 -4.7298 -4.7007 -4.7007 -4.4195 -4.4195 -4.3411 -4.3411 -3.8692 -3.8692 -3.6766 -3.6766 -3.2637 -3.2637 -3.2052 -3.2052 -2.9003 -2.9003 -2.8251 -2.8251 -2.7458 -2.7458 -2.6100 -2.6100 -2.4848 -2.4848 -1.9624 -1.9624 -1.4136 -1.4136 -1.3462 -1.3462 -0.2464 -0.2464 0.0030 0.0030 0.2188 0.2188 0.3079 0.3079 0.6420 0.6420 0.9918 0.9918 1.2027 1.2027 1.3814 1.3814 1.5334 1.5334 1.7574 1.7574 1.9714 1.9714 2.0655 2.0655 2.2470 2.2470 4.5668 4.5668 5.0616 5.0616 5.3290 5.3290 5.5794 5.5794 7.0901 7.0901 7.5249 7.5249 8.0034 8.0034 8.2037 8.2037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0579-0.4742 ( 12679 PWs) bands (ev): -17.7681 -17.7681 -15.9476 -15.9476 -12.5521 -12.5521 -9.7483 -9.7483 -9.6808 -9.6808 -9.4301 -9.4301 -9.3331 -9.3331 -9.0410 -9.0410 -9.0011 -9.0011 -6.6300 -6.6300 -5.8792 -5.8792 -5.6793 -5.6793 -4.7349 -4.7349 -4.6855 -4.6855 -4.4257 -4.4257 -4.3488 -4.3488 -3.8699 -3.8699 -3.6680 -3.6680 -3.2692 -3.2692 -3.2175 -3.2175 -2.9054 -2.9054 -2.8253 -2.8253 -2.7455 -2.7455 -2.6090 -2.6090 -2.4973 -2.4973 -1.9686 -1.9686 -1.4303 -1.4303 -1.2954 -1.2954 -0.1310 -0.1310 0.0604 0.0604 0.2356 0.2356 0.3173 0.3173 0.6167 0.6167 0.7538 0.7538 1.2358 1.2358 1.4087 1.4087 1.5580 1.5580 1.6794 1.6794 1.9568 1.9568 2.1356 2.1356 2.2040 2.2040 4.4970 4.4970 5.1409 5.1409 5.3105 5.3105 5.6129 5.6129 7.0719 7.0719 7.5346 7.5346 8.0062 8.0062 8.2180 8.2180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7569-0.3892 ( 12658 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5500 -12.5500 -9.7371 -9.7371 -9.6733 -9.6733 -9.4592 -9.4592 -9.3731 -9.3731 -8.9989 -8.9989 -8.9865 -8.9865 -6.6245 -6.6245 -5.8754 -5.8754 -5.6680 -5.6680 -4.7559 -4.7559 -4.6868 -4.6868 -4.4340 -4.4340 -4.3490 -4.3490 -3.8546 -3.8546 -3.6937 -3.6937 -3.2622 -3.2622 -3.2213 -3.2213 -2.9171 -2.9171 -2.8174 -2.8174 -2.7740 -2.7740 -2.6123 -2.6123 -2.5098 -2.5098 -2.0106 -2.0106 -1.6092 -1.6092 -1.3818 -1.3818 -0.2013 -0.2013 0.1594 0.1594 0.2152 0.2152 0.3422 0.3422 0.9224 0.9224 1.1498 1.1498 1.2152 1.2152 1.3691 1.3691 1.5044 1.5044 1.7745 1.7745 2.0527 2.0527 2.1820 2.1820 2.1836 2.1836 4.4555 4.4555 5.3002 5.3002 5.3784 5.3784 5.6415 5.6415 6.5963 6.5963 6.8250 6.8250 7.7277 7.7277 8.4971 8.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7569-0.0806 ( 12659 PWs) bands (ev): -17.7682 -17.7682 -15.9475 -15.9475 -12.5503 -12.5503 -9.7473 -9.7473 -9.6754 -9.6754 -9.4188 -9.4188 -9.3520 -9.3520 -9.0362 -9.0362 -9.0063 -9.0063 -6.6301 -6.6301 -5.8795 -5.8795 -5.6697 -5.6697 -4.7303 -4.7303 -4.6927 -4.6927 -4.4321 -4.4321 -4.3573 -4.3573 -3.8575 -3.8575 -3.6663 -3.6663 -3.2644 -3.2644 -3.2196 -3.2196 -2.9104 -2.9104 -2.8347 -2.8347 -2.7642 -2.7642 -2.6149 -2.6149 -2.5087 -2.5087 -2.0716 -2.0716 -1.4844 -1.4844 -1.3609 -1.3609 -0.0582 -0.0582 0.1142 0.1142 0.2042 0.2042 0.2939 0.2939 0.7180 0.7180 1.0223 1.0223 1.2286 1.2286 1.4523 1.4523 1.5165 1.5165 1.7912 1.7912 1.8794 1.8794 2.1979 2.1979 2.3098 2.3098 4.5454 4.5454 5.1959 5.1959 5.4560 5.4560 5.6503 5.6503 6.6597 6.6597 6.7678 6.7678 7.9413 7.9413 8.0342 8.0342 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 0.0000 0.0000 0.0000 0.0000 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 3.7039 ev ! total energy = -428.08974679 Ry Harris-Foulkes estimate = -428.08974679 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.12654695 Ry hartree contribution = 137.33699935 Ry xc contribution = -160.34196841 Ry ewald contribution = -207.95823077 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file HgH2C2I2N.save init_run : 4.99s CPU 5.18s WALL ( 1 calls) electrons : 146.46s CPU 150.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.88s WALL ( 1 calls) potinit : 0.20s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 124.32s CPU 125.79s WALL ( 12 calls) sum_band : 19.32s CPU 20.44s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.18s CPU 0.18s WALL ( 13 calls) newd : 2.57s CPU 3.70s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.31s WALL ( 650 calls) cegterg : 120.31s CPU 121.51s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.79s WALL ( 312 calls) addusdens : 1.77s CPU 2.72s WALL ( 12 calls) Called by *egterg: h_psi : 75.37s CPU 76.47s WALL ( 1478 calls) s_psi : 6.68s CPU 6.75s WALL ( 1478 calls) g_psi : 0.12s CPU 0.12s WALL ( 1140 calls) cdiaghg : 28.19s CPU 28.20s WALL ( 1452 calls) cegterg:over : 5.41s CPU 5.38s WALL ( 1140 calls) cegterg:upda : 3.65s CPU 3.71s WALL ( 1140 calls) cegterg:last : 1.28s CPU 1.27s WALL ( 313 calls) cdiaghg:chol : 1.31s CPU 1.28s WALL ( 1452 calls) cdiaghg:inve : 0.81s CPU 0.89s WALL ( 1452 calls) cdiaghg:para : 1.72s CPU 1.80s WALL ( 2904 calls) Called by h_psi: h_psi:vloc : 62.43s CPU 63.40s WALL ( 1478 calls) h_psi:vnl : 12.78s CPU 12.89s WALL ( 1478 calls) add_vuspsi : 6.92s CPU 6.90s WALL ( 1478 calls) General routines calbec : 7.96s CPU 8.07s WALL ( 1790 calls) fft : 0.51s CPU 0.51s WALL ( 387 calls) ffts : 0.03s CPU 0.04s WALL ( 100 calls) fftw : 69.02s CPU 69.81s WALL ( 407904 calls) interpolate : 0.17s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 44.47s CPU 44.90s WALL ( 408391 calls) PWSCF : 2m40.08s CPU 2m47.08s WALL This run was terminated on: 4:27:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=