Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1: 3:49 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 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 61 33 9 4820 1943 275 Max 62 34 10 4829 1971 282 Sum 4443 2431 657 347407 141035 20035 bravais-lattice index = 14 lattice parameter (alat) = 12.5289 a.u. unit-cell volume = 3577.9815 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 12.528883 celldm(2)= 1.207240 celldm(3)= 1.703620 celldm(4)= -0.250887 celldm(5)= 0.010646 celldm(6)= -0.395706 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.477712 1.108702 0.000000 ) a(3) = ( 0.018137 -0.457588 1.640916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.430875 0.109101 ) b(2) = ( 0.000000 0.901956 0.251521 ) b(3) = ( 0.000000 0.000000 0.609416 ) 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 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. # 3 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) I 7.00 126.90450 I( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2031386), wk = 0.0555556 k( 3) = ( 0.0000000 0.3006520 0.0838403), wk = 0.0555556 k( 4) = ( 0.0000000 0.3006520 0.2869789), wk = 0.0555556 k( 5) = ( 0.0000000 0.3006520 -0.1192983), wk = 0.0555556 k( 6) = ( 0.2500000 0.1077187 0.0272753), wk = 0.0555556 k( 7) = ( 0.2500000 0.1077187 0.2304139), wk = 0.0555556 k( 8) = ( 0.2500000 0.1077187 -0.1758633), wk = 0.0555556 k( 9) = ( 0.2500000 0.4083707 0.1111156), wk = 0.0555556 k( 10) = ( 0.2500000 0.4083707 0.3142542), wk = 0.0555556 k( 11) = ( 0.2500000 0.4083707 -0.0920230), wk = 0.0555556 k( 12) = ( 0.2500000 -0.1929332 -0.0565650), wk = 0.0555556 k( 13) = ( 0.2500000 -0.1929332 0.1465736), wk = 0.0555556 k( 14) = ( 0.2500000 -0.1929332 -0.2597036), wk = 0.0555556 k( 15) = ( -0.5000000 -0.2154375 -0.0545507), wk = 0.0277778 k( 16) = ( -0.5000000 -0.2154375 0.1485879), wk = 0.0555556 k( 17) = ( -0.5000000 0.0852145 0.0292896), wk = 0.0555556 k( 18) = ( -0.5000000 0.0852145 0.2324282), wk = 0.0555556 k( 19) = ( -0.5000000 0.0852145 -0.1738490), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 347407 G-vectors FFT dimensions: ( 72, 90, 125) Smooth grid: 141035 G-vectors FFT dimensions: ( 54, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 506, 144) NL pseudopotentials 2.01 Mb ( 253, 520) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4821) G-vector shells 0.04 Mb ( 4821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.45 Mb ( 506, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.29 Mb ( 520, 2, 144) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.99918, renormalised to 120.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 29.6 secs total energy = -511.91776050 Ry Harris-Foulkes estimate = -514.18266402 Ry estimated scf accuracy < 3.09185532 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.0 total cpu time spent up to now is 53.2 secs total energy = -512.21386352 Ry Harris-Foulkes estimate = -515.11728210 Ry estimated scf accuracy < 6.86490407 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.6 secs total energy = -513.40600721 Ry Harris-Foulkes estimate = -513.51709222 Ry estimated scf accuracy < 0.25374165 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.5 total cpu time spent up to now is 93.8 secs total energy = -513.45099374 Ry Harris-Foulkes estimate = -513.52091710 Ry estimated scf accuracy < 0.25669746 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.1 total cpu time spent up to now is 108.8 secs total energy = -513.48182175 Ry Harris-Foulkes estimate = -513.48649739 Ry estimated scf accuracy < 0.00929901 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 3.4 total cpu time spent up to now is 132.3 secs total energy = -513.48404062 Ry Harris-Foulkes estimate = -513.48715695 Ry estimated scf accuracy < 0.00801748 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 149.8 secs total energy = -513.48530750 Ry Harris-Foulkes estimate = -513.48639389 Ry estimated scf accuracy < 0.00356505 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 2.0 total cpu time spent up to now is 166.0 secs total energy = -513.48578062 Ry Harris-Foulkes estimate = -513.48594870 Ry estimated scf accuracy < 0.00042657 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 183.4 secs total energy = -513.48586753 Ry Harris-Foulkes estimate = -513.48590416 Ry estimated scf accuracy < 0.00009532 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 200.5 secs total energy = -513.48588569 Ry Harris-Foulkes estimate = -513.48588759 Ry estimated scf accuracy < 0.00000456 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 2.2 total cpu time spent up to now is 219.4 secs total energy = -513.48588665 Ry Harris-Foulkes estimate = -513.48588711 Ry estimated scf accuracy < 0.00000096 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 238.6 secs total energy = -513.48588687 Ry Harris-Foulkes estimate = -513.48588697 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 256.8 secs total energy = -513.48588692 Ry Harris-Foulkes estimate = -513.48588693 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.1 total cpu time spent up to now is 276.8 secs total energy = -513.48588692 Ry Harris-Foulkes estimate = -513.48588693 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-12, avg # of iterations = 2.0 total cpu time spent up to now is 294.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17611 PWs) bands (ev): -16.3368 -16.3368 -16.2855 -16.2855 -15.9271 -15.9271 -15.9092 -15.9092 -13.3381 -13.3381 -13.2927 -13.2927 -13.0818 -13.0818 -13.0586 -13.0586 -9.9346 -9.9346 -9.7172 -9.7172 -9.5149 -9.5149 -9.3072 -9.3072 -8.7635 -8.7635 -8.7277 -8.7277 -8.6640 -8.6640 -8.6274 -8.6274 -6.2465 -6.2465 -5.6506 -5.6506 -5.5402 -5.5402 -5.2119 -5.2119 -3.6157 -3.6157 -3.6141 -3.6141 -3.4685 -3.4685 -2.9996 -2.9996 -2.7913 -2.7913 -2.5000 -2.5000 -2.4097 -2.4097 -2.4079 -2.4079 -2.1157 -2.1157 -2.0147 -2.0147 -1.9875 -1.9875 -1.6805 -1.6805 -0.7221 -0.7221 -0.5517 -0.5517 -0.3951 -0.3951 -0.2942 -0.2942 -0.0484 -0.0484 0.0003 0.0003 0.2536 0.2536 0.7096 0.7096 0.8297 0.8297 0.9252 0.9252 0.9754 0.9754 1.0830 1.0830 1.2250 1.2250 1.3803 1.3803 1.4332 1.4332 1.6646 1.6646 1.7117 1.7117 1.7712 1.7712 1.9946 1.9946 2.0748 2.0748 2.2426 2.2426 2.2884 2.2884 2.5786 2.5786 2.6330 2.6330 2.7618 2.7618 2.7954 2.7954 2.9583 2.9583 3.1255 3.1255 4.7592 4.7592 5.0220 5.0220 5.1349 5.1349 5.2636 5.2636 5.3426 5.3426 5.4219 5.4219 5.4843 5.4843 5.6737 5.6737 6.1987 6.1987 6.4446 6.4446 6.5262 6.5262 6.5883 6.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2031 ( 17638 PWs) bands (ev): -16.3355 -16.3355 -16.2868 -16.2868 -15.9280 -15.9280 -15.9085 -15.9085 -13.3271 -13.3271 -13.2943 -13.2943 -13.0919 -13.0919 -13.0598 -13.0598 -9.8760 -9.8760 -9.7612 -9.7612 -9.4864 -9.4864 -9.3683 -9.3683 -8.7901 -8.7901 -8.7248 -8.7248 -8.6449 -8.6449 -8.6070 -8.6070 -6.1096 -6.1096 -5.8074 -5.8074 -5.4913 -5.4913 -5.3169 -5.3169 -3.6253 -3.6253 -3.5486 -3.5486 -3.2678 -3.2678 -2.9041 -2.9041 -2.7716 -2.7716 -2.7026 -2.7026 -2.5377 -2.5377 -2.4237 -2.4237 -2.1509 -2.1509 -1.9624 -1.9624 -1.9184 -1.9184 -1.7560 -1.7560 -0.8999 -0.8999 -0.6321 -0.6321 -0.2865 -0.2865 -0.1399 -0.1399 0.0098 0.0098 0.2483 0.2483 0.3727 0.3727 0.5439 0.5439 0.5993 0.5993 0.8078 0.8078 0.9289 0.9289 1.0880 1.0880 1.3173 1.3173 1.3834 1.3834 1.5269 1.5269 1.6690 1.6690 1.7487 1.7487 1.8469 1.8469 1.9287 1.9287 2.0913 2.0913 2.1549 2.1549 2.3242 2.3242 2.4527 2.4527 2.5707 2.5707 2.7556 2.7556 2.8718 2.8718 3.0290 3.0290 3.1378 3.1378 4.8529 4.8529 5.0170 5.0170 5.0797 5.0797 5.1752 5.1752 5.2344 5.2344 5.3979 5.3979 5.7150 5.7150 5.8463 5.8463 6.0264 6.0264 6.2187 6.2187 6.6128 6.6128 6.6745 6.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.0838 ( 17647 PWs) bands (ev): -16.3333 -16.3333 -16.2856 -16.2856 -15.9258 -15.9258 -15.9138 -15.9138 -13.3256 -13.3256 -13.2979 -13.2979 -13.0918 -13.0918 -13.0646 -13.0646 -9.7927 -9.7927 -9.6794 -9.6794 -9.5522 -9.5522 -9.4684 -9.4684 -8.7942 -8.7942 -8.7396 -8.7396 -8.6586 -8.6586 -8.5961 -8.5961 -5.9957 -5.9957 -5.7127 -5.7127 -5.6186 -5.6186 -5.4134 -5.4134 -3.5807 -3.5807 -3.3801 -3.3801 -3.2725 -3.2725 -2.9205 -2.9205 -2.8255 -2.8255 -2.7193 -2.7193 -2.4928 -2.4928 -2.4041 -2.4041 -2.2230 -2.2230 -2.0292 -2.0292 -1.9252 -1.9252 -1.7707 -1.7707 -0.8943 -0.8943 -0.4954 -0.4954 -0.2027 -0.2027 -0.0425 -0.0425 0.0957 0.0957 0.1950 0.1950 0.3099 0.3099 0.3939 0.3939 0.5875 0.5875 0.6599 0.6599 0.8561 0.8561 1.1202 1.1202 1.2406 1.2406 1.3547 1.3547 1.4438 1.4438 1.5225 1.5225 1.6762 1.6762 1.7268 1.7268 1.8940 1.8940 2.0035 2.0035 2.2785 2.2785 2.4583 2.4583 2.5959 2.5959 2.6927 2.6927 2.8452 2.8452 2.9332 2.9332 3.0337 3.0337 3.1801 3.1801 4.7859 4.7859 4.9472 4.9472 5.0121 5.0121 5.2141 5.2141 5.3054 5.3054 5.3711 5.3711 5.7804 5.7804 5.9030 5.9030 5.9785 5.9785 6.1986 6.1986 6.6198 6.6198 6.6915 6.6915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.2870 ( 17626 PWs) bands (ev): -16.3324 -16.3324 -16.2867 -16.2867 -15.9267 -15.9267 -15.9127 -15.9127 -13.3233 -13.3233 -13.3006 -13.3006 -13.0931 -13.0931 -13.0630 -13.0630 -9.7894 -9.7894 -9.6751 -9.6751 -9.5820 -9.5820 -9.4440 -9.4440 -8.7895 -8.7895 -8.7594 -8.7594 -8.6449 -8.6449 -8.5964 -8.5964 -5.9839 -5.9839 -5.7275 -5.7275 -5.6290 -5.6290 -5.4034 -5.4034 -3.5597 -3.5597 -3.3991 -3.3991 -3.2665 -3.2665 -2.9734 -2.9734 -2.8444 -2.8444 -2.5887 -2.5887 -2.5358 -2.5358 -2.3545 -2.3545 -2.2833 -2.2833 -2.0202 -2.0202 -1.9844 -1.9844 -1.7305 -1.7305 -0.9060 -0.9060 -0.4652 -0.4652 -0.1433 -0.1433 -0.0544 -0.0544 0.0165 0.0165 0.1638 0.1638 0.3049 0.3049 0.4213 0.4213 0.5077 0.5077 0.7242 0.7242 0.8620 0.8620 1.1396 1.1396 1.2663 1.2663 1.3435 1.3435 1.4475 1.4475 1.5784 1.5784 1.6731 1.6731 1.7991 1.7991 1.8691 1.8691 1.9716 1.9716 2.2095 2.2095 2.4518 2.4518 2.5809 2.5809 2.6490 2.6490 2.8435 2.8435 2.9367 2.9367 3.0428 3.0428 3.2313 3.2313 4.8112 4.8112 4.9275 4.9275 5.0313 5.0313 5.1450 5.1450 5.3168 5.3168 5.3717 5.3717 5.7368 5.7368 5.9136 5.9136 6.0949 6.0949 6.1675 6.1675 6.6129 6.6129 6.6585 6.6585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007-0.1193 ( 17658 PWs) bands (ev): -16.3327 -16.3327 -16.2865 -16.2865 -15.9258 -15.9258 -15.9132 -15.9132 -13.3324 -13.3324 -13.3018 -13.3018 -13.0839 -13.0839 -13.0602 -13.0602 -9.8521 -9.8521 -9.6830 -9.6830 -9.5472 -9.5472 -9.3881 -9.3881 -8.7725 -8.7725 -8.7361 -8.7361 -8.6976 -8.6976 -8.6037 -8.6037 -6.1096 -6.1096 -5.7077 -5.7077 -5.5581 -5.5581 -5.2954 -5.2954 -3.6119 -3.6119 -3.5127 -3.5127 -3.3724 -3.3724 -2.9681 -2.9681 -2.7651 -2.7651 -2.6250 -2.6250 -2.5188 -2.5188 -2.3523 -2.3523 -2.0918 -2.0918 -1.9951 -1.9951 -1.9048 -1.9048 -1.8006 -1.8006 -0.8883 -0.8883 -0.5982 -0.5982 -0.1684 -0.1684 -0.0713 -0.0713 -0.0146 -0.0146 0.1183 0.1183 0.2436 0.2436 0.4521 0.4521 0.6022 0.6022 0.7670 0.7670 0.9913 0.9913 1.0820 1.0820 1.2433 1.2433 1.3493 1.3493 1.4916 1.4916 1.5851 1.5851 1.6637 1.6637 1.7531 1.7531 1.8967 1.8967 2.0620 2.0620 2.1640 2.1640 2.3676 2.3676 2.5402 2.5402 2.6148 2.6148 2.8467 2.8467 2.9681 2.9681 3.0233 3.0233 3.2808 3.2808 4.7043 4.7043 4.9767 4.9767 5.0520 5.0520 5.1768 5.1768 5.3160 5.3160 5.4050 5.4050 5.7064 5.7064 5.8901 5.8901 6.0303 6.0303 6.2649 6.2649 6.6086 6.6086 6.6594 6.6594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1077 0.0273 ( 17629 PWs) bands (ev): -16.3321 -16.3321 -16.2857 -16.2857 -15.9257 -15.9257 -15.9107 -15.9107 -13.3289 -13.3289 -13.3048 -13.3048 -13.1032 -13.1032 -13.0517 -13.0517 -9.8056 -9.8056 -9.7221 -9.7221 -9.5098 -9.5098 -9.4349 -9.4349 -8.7755 -8.7755 -8.7336 -8.7336 -8.6678 -8.6678 -8.6505 -8.6505 -5.9946 -5.9946 -5.8171 -5.8171 -5.4836 -5.4836 -5.3229 -5.3229 -3.5890 -3.5890 -3.5208 -3.5208 -3.2442 -3.2442 -2.9753 -2.9753 -2.8681 -2.8681 -2.7734 -2.7734 -2.5868 -2.5868 -2.3916 -2.3916 -2.0888 -2.0888 -2.0086 -2.0086 -1.9874 -1.9874 -1.6868 -1.6868 -0.9239 -0.9239 -0.6566 -0.6566 -0.0913 -0.0913 0.0599 0.0599 0.1207 0.1207 0.2270 0.2270 0.3594 0.3594 0.4757 0.4757 0.6716 0.6716 0.7690 0.7690 0.9390 0.9390 1.0527 1.0527 1.2088 1.2088 1.2796 1.2796 1.4306 1.4306 1.5246 1.5246 1.6397 1.6397 1.8038 1.8038 1.9743 1.9743 2.1150 2.1150 2.2854 2.2854 2.4935 2.4935 2.5677 2.5677 2.6667 2.6667 2.7837 2.7837 2.8460 2.8460 2.9866 2.9866 3.1380 3.1380 4.5934 4.5934 4.9214 4.9214 5.1197 5.1197 5.1746 5.1746 5.2834 5.2834 5.3292 5.3292 5.8427 5.8427 5.9068 5.9068 5.9824 5.9824 6.0971 6.0971 6.6120 6.6120 6.6879 6.6879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1077 0.2304 ( 17599 PWs) bands (ev): -16.3311 -16.3311 -16.2866 -16.2866 -15.9267 -15.9267 -15.9100 -15.9100 -13.3277 -13.3277 -13.2961 -13.2961 -13.1059 -13.1059 -13.0606 -13.0606 -9.7400 -9.7400 -9.6789 -9.6789 -9.5756 -9.5756 -9.5020 -9.5020 -8.7836 -8.7836 -8.7434 -8.7434 -8.6567 -8.6567 -8.6203 -8.6203 -5.8937 -5.8937 -5.7226 -5.7226 -5.6143 -5.6143 -5.4625 -5.4625 -3.5139 -3.5139 -3.3554 -3.3554 -3.2195 -3.2195 -3.0236 -3.0236 -2.8697 -2.8697 -2.6996 -2.6996 -2.6438 -2.6438 -2.4355 -2.4355 -2.3266 -2.3266 -2.0413 -2.0413 -1.8923 -1.8923 -1.7535 -1.7535 -0.8976 -0.8976 -0.4616 -0.4616 -0.0631 -0.0631 -0.0121 -0.0121 0.1900 0.1900 0.2310 0.2310 0.3298 0.3298 0.5475 0.5475 0.6106 0.6106 0.6989 0.6989 0.8585 0.8585 1.0386 1.0386 1.2156 1.2156 1.3477 1.3477 1.4448 1.4448 1.5118 1.5118 1.6240 1.6240 1.7640 1.7640 1.9224 1.9224 2.0825 2.0825 2.3755 2.3755 2.4549 2.4549 2.5738 2.5738 2.7280 2.7280 2.7866 2.7866 2.8645 2.8645 2.9935 2.9935 3.1380 3.1380 4.6735 4.6735 4.9035 4.9035 5.0928 5.0928 5.1780 5.1780 5.2224 5.2224 5.3096 5.3096 5.8082 5.8082 5.8934 5.8934 6.0321 6.0321 6.1202 6.1202 6.5848 6.5848 6.7229 6.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1077-0.1759 ( 17623 PWs) bands (ev): -16.3314 -16.3314 -16.2864 -16.2864 -15.9264 -15.9264 -15.9102 -15.9102 -13.3283 -13.3283 -13.2972 -13.2972 -13.1036 -13.1036 -13.0611 -13.0611 -9.7519 -9.7519 -9.6817 -9.6817 -9.5619 -9.5619 -9.4956 -9.4956 -8.7753 -8.7753 -8.7361 -8.7361 -8.6670 -8.6670 -8.6351 -8.6351 -5.8640 -5.8640 -5.7212 -5.7212 -5.6373 -5.6373 -5.4650 -5.4650 -3.4981 -3.4981 -3.3217 -3.3217 -3.2586 -3.2586 -3.0580 -3.0580 -2.8691 -2.8691 -2.7252 -2.7252 -2.5995 -2.5995 -2.4825 -2.4825 -2.3033 -2.3033 -2.0232 -2.0232 -1.8815 -1.8815 -1.7345 -1.7345 -0.9159 -0.9159 -0.4716 -0.4716 -0.0876 -0.0876 0.0104 0.0104 0.1719 0.1719 0.2551 0.2551 0.3697 0.3697 0.4965 0.4965 0.5688 0.5688 0.6384 0.6384 0.9410 0.9410 1.1161 1.1161 1.2573 1.2573 1.3458 1.3458 1.4363 1.4363 1.5155 1.5155 1.5899 1.5899 1.7123 1.7123 1.9619 1.9619 2.0331 2.0331 2.3391 2.3391 2.5421 2.5421 2.5703 2.5703 2.7084 2.7084 2.7778 2.7778 2.8860 2.8860 3.0053 3.0053 3.0962 3.0962 4.7216 4.7216 4.8817 4.8817 5.0599 5.0599 5.1672 5.1672 5.2213 5.2213 5.3018 5.3018 5.8112 5.8112 5.8750 5.8750 6.0562 6.0562 6.1504 6.1504 6.6033 6.6033 6.7182 6.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4084 0.1111 ( 17636 PWs) bands (ev): -16.3292 -16.3292 -16.2863 -16.2863 -15.9242 -15.9242 -15.9144 -15.9144 -13.3277 -13.3277 -13.3103 -13.3103 -13.0993 -13.0993 -13.0550 -13.0550 -9.7913 -9.7913 -9.6673 -9.6673 -9.5715 -9.5715 -9.4075 -9.4075 -8.8368 -8.8368 -8.7781 -8.7781 -8.6532 -8.6532 -8.6050 -8.6050 -6.0128 -6.0128 -5.7060 -5.7060 -5.5645 -5.5645 -5.3201 -5.3201 -3.6371 -3.6371 -3.4914 -3.4914 -3.2792 -3.2792 -2.8873 -2.8873 -2.8308 -2.8308 -2.6455 -2.6455 -2.6096 -2.6096 -2.3472 -2.3472 -2.2354 -2.2354 -1.9918 -1.9918 -1.9208 -1.9208 -1.7910 -1.7910 -0.9470 -0.9470 -0.5091 -0.5091 -0.1309 -0.1309 -0.0413 -0.0413 0.1515 0.1515 0.2164 0.2164 0.3223 0.3223 0.4338 0.4338 0.6064 0.6064 0.7168 0.7168 0.8636 0.8636 1.1171 1.1171 1.1832 1.1832 1.2577 1.2577 1.3204 1.3204 1.5626 1.5626 1.7124 1.7124 1.7819 1.7819 1.9414 1.9414 2.0829 2.0829 2.2611 2.2611 2.4982 2.4982 2.5642 2.5642 2.6252 2.6252 2.8411 2.8411 2.9193 2.9193 3.1063 3.1063 3.2101 3.2101 4.6597 4.6597 4.7347 4.7347 5.1173 5.1173 5.1970 5.1970 5.2794 5.2794 5.3535 5.3535 5.7561 5.7561 5.8860 5.8860 6.1156 6.1156 6.2069 6.2069 6.5840 6.5840 6.6299 6.6299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4084 0.3143 ( 17645 PWs) bands (ev): -16.3287 -16.3287 -16.2869 -16.2869 -15.9250 -15.9250 -15.9134 -15.9134 -13.3372 -13.3372 -13.3024 -13.3024 -13.0909 -13.0909 -13.0618 -13.0618 -9.7987 -9.7987 -9.6648 -9.6648 -9.5475 -9.5475 -9.4277 -9.4277 -8.8204 -8.8204 -8.7669 -8.7669 -8.6844 -8.6844 -8.6045 -8.6045 -5.9870 -5.9870 -5.7377 -5.7377 -5.5271 -5.5271 -5.3457 -5.3457 -3.6408 -3.6408 -3.4835 -3.4835 -3.2881 -3.2881 -2.8824 -2.8824 -2.8140 -2.8140 -2.6953 -2.6953 -2.6159 -2.6159 -2.3441 -2.3441 -2.1593 -2.1593 -2.0188 -2.0188 -1.9884 -1.9884 -1.7377 -1.7377 -0.9264 -0.9264 -0.5608 -0.5608 -0.1315 -0.1315 0.0043 0.0043 0.1589 0.1589 0.1941 0.1941 0.3504 0.3504 0.4356 0.4356 0.5876 0.5876 0.7212 0.7212 0.8785 0.8785 1.0450 1.0450 1.1763 1.1763 1.3347 1.3347 1.4283 1.4283 1.5051 1.5051 1.6804 1.6804 1.7814 1.7814 1.9220 1.9220 2.0535 2.0535 2.2471 2.2471 2.4298 2.4298 2.5571 2.5571 2.6339 2.6339 2.8210 2.8210 2.9741 2.9741 3.0923 3.0923 3.2816 3.2816 4.6081 4.6081 4.8387 4.8387 5.0980 5.0980 5.1698 5.1698 5.2731 5.2731 5.3843 5.3843 5.7409 5.7409 5.8978 5.8978 5.9892 5.9892 6.2210 6.2210 6.6188 6.6188 6.6947 6.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4084-0.0920 ( 17669 PWs) bands (ev): -16.3288 -16.3288 -16.2869 -16.2869 -15.9248 -15.9248 -15.9134 -15.9134 -13.3336 -13.3336 -13.3134 -13.3134 -13.0976 -13.0976 -13.0459 -13.0459 -9.8533 -9.8533 -9.6445 -9.6445 -9.5797 -9.5797 -9.3387 -9.3387 -8.7998 -8.7998 -8.7929 -8.7929 -8.6973 -8.6973 -8.6027 -8.6027 -6.1224 -6.1224 -5.6562 -5.6562 -5.5485 -5.5485 -5.2061 -5.2061 -3.6508 -3.6508 -3.5614 -3.5614 -3.4567 -3.4567 -2.9577 -2.9577 -2.6456 -2.6456 -2.6159 -2.6159 -2.5818 -2.5818 -2.3997 -2.3997 -2.1095 -2.1095 -2.0376 -2.0376 -1.8967 -1.8967 -1.7711 -1.7711 -0.8199 -0.8199 -0.5411 -0.5411 -0.2938 -0.2938 -0.1091 -0.1091 0.0955 0.0955 0.1588 0.1588 0.2962 0.2962 0.4331 0.4331 0.6957 0.6957 0.7893 0.7893 0.8910 0.8910 1.0844 1.0844 1.2214 1.2214 1.2790 1.2790 1.4426 1.4426 1.5749 1.5749 1.6613 1.6613 1.8115 1.8115 1.9709 1.9709 2.0958 2.0958 2.2096 2.2096 2.3626 2.3626 2.5578 2.5578 2.6173 2.6173 2.7937 2.7937 2.9801 2.9801 3.0655 3.0655 3.2914 3.2914 4.5463 4.5463 4.8495 4.8495 5.0926 5.0926 5.1887 5.1887 5.3699 5.3699 5.4078 5.4078 5.5656 5.5656 5.7722 5.7722 6.1438 6.1438 6.4199 6.4199 6.5305 6.5305 6.6348 6.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1929-0.0566 ( 17630 PWs) bands (ev): -16.3308 -16.3308 -16.2868 -16.2868 -15.9263 -15.9263 -15.9105 -15.9105 -13.3321 -13.3321 -13.2946 -13.2946 -13.0890 -13.0890 -13.0723 -13.0723 -9.8380 -9.8380 -9.7323 -9.7323 -9.5031 -9.5031 -9.4035 -9.4035 -8.7875 -8.7875 -8.7521 -8.7521 -8.6742 -8.6742 -8.6027 -8.6027 -6.0213 -6.0213 -5.7633 -5.7633 -5.5269 -5.5269 -5.3408 -5.3408 -3.5832 -3.5832 -3.5039 -3.5039 -3.2970 -3.2970 -2.8894 -2.8894 -2.8098 -2.8098 -2.6942 -2.6942 -2.5536 -2.5536 -2.3438 -2.3438 -2.2121 -2.2121 -1.9813 -1.9813 -1.9500 -1.9500 -1.7752 -1.7752 -0.9357 -0.9357 -0.6393 -0.6393 -0.1972 -0.1972 -0.0923 -0.0923 0.0574 0.0574 0.2471 0.2471 0.3452 0.3452 0.4826 0.4826 0.5792 0.5792 0.7131 0.7131 0.9468 0.9468 1.0945 1.0945 1.2357 1.2357 1.3705 1.3705 1.4885 1.4885 1.6179 1.6179 1.7162 1.7162 1.8936 1.8936 1.9663 1.9663 2.1212 2.1212 2.2697 2.2697 2.3501 2.3501 2.5005 2.5005 2.5899 2.5899 2.7300 2.7300 2.9074 2.9074 3.0376 3.0376 3.1504 3.1504 4.6786 4.6786 4.9123 4.9123 5.0887 5.0887 5.1298 5.1298 5.2960 5.2960 5.3763 5.3763 5.7512 5.7512 5.8631 5.8631 6.0042 6.0042 6.2022 6.2022 6.5689 6.5689 6.6978 6.6978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1929 0.1466 ( 17617 PWs) bands (ev): -16.3301 -16.3301 -16.2877 -16.2877 -15.9267 -15.9267 -15.9097 -15.9097 -13.3367 -13.3367 -13.2987 -13.2987 -13.0836 -13.0836 -13.0674 -13.0674 -9.8956 -9.8956 -9.6853 -9.6853 -9.5495 -9.5495 -9.3289 -9.3289 -8.8118 -8.8118 -8.7388 -8.7388 -8.6834 -8.6834 -8.5919 -8.5919 -6.1751 -6.1751 -5.6171 -5.6171 -5.5777 -5.5777 -5.2189 -5.2189 -3.6078 -3.6078 -3.5772 -3.5772 -3.4546 -3.4546 -2.9681 -2.9681 -2.6832 -2.6832 -2.5860 -2.5860 -2.5309 -2.5309 -2.3647 -2.3647 -2.0946 -2.0946 -2.0306 -2.0306 -1.9210 -1.9210 -1.8141 -1.8141 -0.8194 -0.8194 -0.5751 -0.5751 -0.3291 -0.3291 -0.1436 -0.1436 0.0079 0.0079 0.0711 0.0711 0.2150 0.2150 0.5743 0.5743 0.7149 0.7149 0.8057 0.8057 0.9363 0.9363 1.1043 1.1043 1.2776 1.2776 1.3518 1.3518 1.5184 1.5184 1.6495 1.6495 1.6962 1.6962 1.8756 1.8756 1.9952 1.9952 2.1403 2.1403 2.2363 2.2363 2.3378 2.3378 2.4680 2.4680 2.6317 2.6317 2.6989 2.6989 2.8173 2.8173 3.0232 3.0232 3.2355 3.2355 4.5984 4.5984 4.9812 4.9812 5.1160 5.1160 5.1907 5.1907 5.2969 5.2969 5.3814 5.3814 5.5950 5.5950 5.7063 5.7063 6.1750 6.1750 6.3401 6.3401 6.5268 6.5268 6.6405 6.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1929-0.2597 ( 17642 PWs) bands (ev): -16.3299 -16.3299 -16.2876 -16.2876 -15.9276 -15.9276 -15.9092 -15.9092 -13.3245 -13.3245 -13.3016 -13.3016 -13.0941 -13.0941 -13.0678 -13.0678 -9.8387 -9.8387 -9.7170 -9.7170 -9.5386 -9.5386 -9.3838 -9.3838 -8.8195 -8.8195 -8.7499 -8.7499 -8.6545 -8.6545 -8.5855 -8.5855 -6.0572 -6.0572 -5.7259 -5.7259 -5.5419 -5.5419 -5.3385 -5.3385 -3.6009 -3.6009 -3.4973 -3.4973 -3.2612 -3.2612 -2.8851 -2.8851 -2.8084 -2.8084 -2.6733 -2.6733 -2.5834 -2.5834 -2.3642 -2.3642 -2.1977 -2.1977 -2.0339 -2.0339 -1.9611 -1.9611 -1.7198 -1.7198 -0.9015 -0.9015 -0.6326 -0.6326 -0.2299 -0.2299 -0.0905 -0.0905 0.0365 0.0365 0.1618 0.1618 0.3375 0.3375 0.5154 0.5154 0.6064 0.6064 0.7737 0.7737 0.8629 0.8629 1.1256 1.1256 1.2645 1.2645 1.3777 1.3777 1.5238 1.5238 1.6707 1.6707 1.7488 1.7488 1.8376 1.8376 1.9739 1.9739 2.0641 2.0641 2.2670 2.2670 2.3973 2.3973 2.4449 2.4449 2.5956 2.5956 2.6869 2.6869 2.9293 2.9293 2.9889 2.9889 3.2026 3.2026 4.7289 4.7289 4.8770 4.8770 5.0846 5.0846 5.1366 5.1366 5.2790 5.2790 5.3321 5.3321 5.7331 5.7331 5.8706 5.8706 6.0629 6.0629 6.2201 6.2201 6.5406 6.5406 6.7188 6.7188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2154-0.0546 ( 17628 PWs) bands (ev): -16.3273 -16.3273 -16.2862 -16.2862 -15.9236 -15.9236 -15.9125 -15.9125 -13.3313 -13.3313 -13.3246 -13.3246 -13.1101 -13.1101 -13.0354 -13.0354 -9.8451 -9.8451 -9.6275 -9.6275 -9.5871 -9.5871 -9.3155 -9.3155 -8.8415 -8.8415 -8.8073 -8.8073 -8.6619 -8.6619 -8.6482 -8.6482 -6.1009 -6.1009 -5.6763 -5.6763 -5.4892 -5.4892 -5.1457 -5.1457 -3.6768 -3.6768 -3.6027 -3.6027 -3.4794 -3.4794 -2.9447 -2.9447 -2.8460 -2.8460 -2.6483 -2.6483 -2.4831 -2.4831 -2.3187 -2.3187 -2.2129 -2.2129 -2.0591 -2.0591 -1.9974 -1.9974 -1.6929 -1.6929 -0.7237 -0.7237 -0.5213 -0.5213 -0.4255 -0.4255 0.0684 0.0684 0.1322 0.1322 0.2712 0.2712 0.3449 0.3449 0.6278 0.6278 0.7707 0.7707 0.8690 0.8690 0.9052 0.9052 1.0538 1.0538 1.0587 1.0587 1.2343 1.2343 1.3081 1.3081 1.4478 1.4478 1.7687 1.7687 1.7711 1.7711 1.9871 1.9871 2.0919 2.0919 2.3618 2.3618 2.4096 2.4096 2.5725 2.5725 2.6635 2.6635 2.8443 2.8443 2.8810 2.8810 3.0631 3.0631 3.2332 3.2332 4.4230 4.4230 4.7021 4.7021 5.1346 5.1346 5.1958 5.1958 5.3001 5.3001 5.4227 5.4227 5.4975 5.4975 5.7496 5.7496 6.2537 6.2537 6.4343 6.4343 6.5379 6.5379 6.5828 6.5828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2154 0.1486 ( 17627 PWs) bands (ev): -16.3269 -16.3269 -16.2866 -16.2866 -15.9243 -15.9243 -15.9119 -15.9119 -13.3396 -13.3396 -13.3107 -13.3107 -13.1019 -13.1019 -13.0511 -13.0511 -9.7889 -9.7889 -9.6546 -9.6546 -9.5549 -9.5549 -9.3999 -9.3999 -8.8362 -8.8362 -8.8145 -8.8145 -8.6573 -8.6573 -8.6339 -8.6339 -5.9788 -5.9788 -5.7150 -5.7150 -5.5010 -5.5010 -5.2866 -5.2866 -3.6599 -3.6599 -3.5428 -3.5428 -3.2938 -3.2938 -2.8698 -2.8698 -2.8253 -2.8253 -2.7485 -2.7485 -2.6761 -2.6761 -2.4965 -2.4965 -2.1669 -2.1669 -1.9921 -1.9921 -1.8782 -1.8782 -1.7405 -1.7405 -0.9460 -0.9460 -0.5886 -0.5886 -0.0844 -0.0844 0.1287 0.1287 0.2174 0.2174 0.3143 0.3143 0.4100 0.4100 0.5470 0.5470 0.6544 0.6544 0.7745 0.7745 0.8476 0.8476 1.0474 1.0474 1.1577 1.1577 1.2586 1.2586 1.3369 1.3369 1.4301 1.4301 1.6341 1.6341 1.7491 1.7491 1.9978 1.9978 2.1264 2.1264 2.2849 2.2849 2.4214 2.4214 2.5431 2.5431 2.7031 2.7031 2.8027 2.8027 2.9587 2.9587 3.1191 3.1191 3.2221 3.2221 4.5067 4.5067 4.6985 4.6985 5.0970 5.0970 5.1729 5.1729 5.2749 5.2749 5.3187 5.3187 5.7321 5.7321 5.8764 5.8764 6.0566 6.0566 6.2243 6.2243 6.6189 6.6189 6.6793 6.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0852 0.0293 ( 17659 PWs) bands (ev): -16.3262 -16.3262 -16.2876 -16.2876 -15.9253 -15.9253 -15.9109 -15.9109 -13.3275 -13.3275 -13.3035 -13.3035 -13.1034 -13.1034 -13.0682 -13.0682 -9.7622 -9.7622 -9.6405 -9.6405 -9.6196 -9.6196 -9.4468 -9.4468 -8.7900 -8.7900 -8.7788 -8.7788 -8.6989 -8.6989 -8.5871 -8.5871 -5.8988 -5.8988 -5.7028 -5.7028 -5.5762 -5.5762 -5.4228 -5.4228 -3.5431 -3.5431 -3.3843 -3.3843 -3.2477 -3.2477 -3.0147 -3.0147 -2.7884 -2.7884 -2.7223 -2.7223 -2.6750 -2.6750 -2.3531 -2.3531 -2.2651 -2.2651 -1.9925 -1.9925 -1.9685 -1.9685 -1.8061 -1.8061 -0.9234 -0.9234 -0.5452 -0.5452 -0.1213 -0.1213 0.0146 0.0146 0.1052 0.1052 0.2234 0.2234 0.3686 0.3686 0.4601 0.4601 0.6078 0.6078 0.7634 0.7634 0.8491 0.8491 1.1491 1.1491 1.2360 1.2360 1.3037 1.3037 1.4616 1.4616 1.5754 1.5754 1.6575 1.6575 1.7606 1.7606 1.9854 1.9854 2.1151 2.1151 2.3277 2.3277 2.4847 2.4847 2.5979 2.5979 2.6513 2.6513 2.7751 2.7751 2.9052 2.9052 2.9803 2.9803 3.1355 3.1355 4.5932 4.5932 4.7521 4.7521 5.0186 5.0186 5.1976 5.1976 5.2441 5.2441 5.3371 5.3371 5.7652 5.7652 5.8669 5.8669 6.0278 6.0278 6.1865 6.1865 6.5530 6.5530 6.7553 6.7553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0852 0.2324 ( 17649 PWs) bands (ev): -16.3259 -16.3259 -16.2880 -16.2880 -15.9263 -15.9263 -15.9099 -15.9099 -13.3333 -13.3333 -13.2975 -13.2975 -13.0993 -13.0993 -13.0725 -13.0725 -9.7483 -9.7483 -9.6852 -9.6852 -9.5638 -9.5638 -9.4758 -9.4758 -8.7920 -8.7920 -8.7525 -8.7525 -8.7244 -8.7244 -8.5820 -8.5820 -5.8833 -5.8833 -5.6816 -5.6816 -5.6305 -5.6305 -5.4070 -5.4070 -3.5153 -3.5153 -3.3968 -3.3968 -3.3132 -3.3132 -2.9284 -2.9284 -2.8268 -2.8268 -2.6941 -2.6941 -2.6292 -2.6292 -2.3982 -2.3982 -2.3050 -2.3050 -2.0425 -2.0425 -1.9848 -1.9848 -1.7205 -1.7205 -0.9353 -0.9353 -0.5376 -0.5376 -0.1280 -0.1280 0.0110 0.0110 0.1145 0.1145 0.2179 0.2179 0.3680 0.3680 0.5392 0.5392 0.6267 0.6267 0.6777 0.6777 0.9410 0.9410 1.0111 1.0111 1.2176 1.2176 1.3942 1.3942 1.4471 1.4471 1.5450 1.5450 1.6784 1.6784 1.7932 1.7932 1.9495 1.9495 2.1721 2.1721 2.3013 2.3013 2.4628 2.4628 2.5252 2.5252 2.6371 2.6371 2.7435 2.7435 2.8951 2.8951 3.0387 3.0387 3.1825 3.1825 4.5940 4.5940 4.7871 4.7871 5.0545 5.0545 5.1879 5.1879 5.2373 5.2373 5.3479 5.3479 5.7506 5.7506 5.9141 5.9141 5.9628 5.9628 6.1504 6.1504 6.5779 6.5779 6.7320 6.7320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0852-0.1738 ( 17635 PWs) bands (ev): -16.3258 -16.3258 -16.2882 -16.2882 -15.9262 -15.9262 -15.9098 -15.9098 -13.3318 -13.3318 -13.3068 -13.3068 -13.1022 -13.1022 -13.0602 -13.0602 -9.8088 -9.8088 -9.6996 -9.6996 -9.5529 -9.5529 -9.3905 -9.3905 -8.8065 -8.8065 -8.7648 -8.7648 -8.7181 -8.7181 -8.5759 -8.5759 -6.0094 -6.0094 -5.7839 -5.7839 -5.4787 -5.4787 -5.2642 -5.2642 -3.6028 -3.6028 -3.5409 -3.5409 -3.3308 -3.3308 -2.9126 -2.9126 -2.7748 -2.7748 -2.6735 -2.6735 -2.6290 -2.6290 -2.4345 -2.4345 -2.0869 -2.0869 -2.0280 -2.0280 -1.9350 -1.9350 -1.7897 -1.7897 -0.9195 -0.9195 -0.6304 -0.6304 -0.2194 -0.2194 -0.0892 -0.0892 0.1189 0.1189 0.2747 0.2747 0.4235 0.4235 0.5085 0.5085 0.6436 0.6436 0.7721 0.7721 0.8935 0.8935 1.0605 1.0605 1.2177 1.2177 1.3174 1.3174 1.4746 1.4746 1.5856 1.5856 1.6642 1.6642 1.8412 1.8412 1.9952 1.9952 2.1461 2.1461 2.2956 2.2956 2.4515 2.4515 2.5310 2.5310 2.6331 2.6331 2.7433 2.7433 2.8539 2.8539 2.9890 2.9890 3.2197 3.2197 4.4914 4.4914 4.8398 4.8398 5.1095 5.1095 5.1614 5.1614 5.2384 5.2384 5.3689 5.3689 5.7344 5.7344 5.8383 5.8383 6.0714 6.0714 6.1684 6.1684 6.5543 6.5543 6.6986 6.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8892 ev ! total energy = -513.48588692 Ry Harris-Foulkes estimate = -513.48588692 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.96532240 Ry hartree contribution = 127.77134534 Ry xc contribution = -191.68362481 Ry ewald contribution = -294.60828505 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SxINx2.save init_run : 6.96s CPU 7.18s WALL ( 1 calls) electrons : 276.45s CPU 285.09s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 6.08s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 234.70s CPU 240.32s WALL ( 15 calls) sum_band : 37.72s CPU 39.27s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.19s CPU 0.19s WALL ( 16 calls) newd : 3.74s CPU 5.21s WALL ( 16 calls) mix_rho : 0.16s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.58s WALL ( 589 calls) cegterg : 223.77s CPU 229.11s WALL ( 285 calls) Called by sum_band: sum_band:bec : 4.53s CPU 4.55s WALL ( 285 calls) addusdens : 2.22s CPU 3.43s WALL ( 15 calls) Called by *egterg: h_psi : 154.52s CPU 156.81s WALL ( 929 calls) s_psi : 19.65s CPU 19.54s WALL ( 929 calls) g_psi : 0.21s CPU 0.20s WALL ( 625 calls) cdiaghg : 30.65s CPU 30.76s WALL ( 910 calls) cegterg:over : 9.34s CPU 9.38s WALL ( 625 calls) cegterg:upda : 6.85s CPU 6.85s WALL ( 625 calls) cegterg:last : 2.94s CPU 2.91s WALL ( 285 calls) cdiaghg:chol : 1.20s CPU 1.30s WALL ( 910 calls) cdiaghg:inve : 1.06s CPU 1.02s WALL ( 910 calls) cdiaghg:para : 2.15s CPU 2.14s WALL ( 1820 calls) Called by h_psi: h_psi:vloc : 122.62s CPU 124.64s WALL ( 929 calls) h_psi:vnl : 31.61s CPU 31.89s WALL ( 929 calls) add_vuspsi : 15.86s CPU 16.28s WALL ( 929 calls) General routines calbec : 21.63s CPU 21.51s WALL ( 1214 calls) fft : 0.55s CPU 0.59s WALL ( 480 calls) ffts : 0.09s CPU 0.07s WALL ( 124 calls) fftw : 139.65s CPU 141.96s WALL ( 510052 calls) interpolate : 0.21s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 81.62s CPU 83.62s WALL ( 510656 calls) PWSCF : 4m55.09s CPU 5m 6.22s WALL This run was terminated on: 1: 8:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=