Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:44: 5 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 51 51 14 2716 2659 396 Max 52 52 15 2724 2683 399 Sum 3741 3701 1041 196003 192423 28599 bravais-lattice index = 14 lattice parameter (alat) = 10.6826 a.u. unit-cell volume = 1990.2594 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.682621 celldm(2)= 1.271360 celldm(3)= 1.793358 celldm(4)= 0.698054 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.271360 0.000000 ) a(3) = ( 0.000000 1.251860 1.284126 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.786559 -0.766796 ) b(3) = ( 0.000000 0.000000 0.778740 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Ru 16.00 101.07000 Ru( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6259301 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6420629 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.6259301 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6420629 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2595800), wk = 0.0416667 k( 3) = ( 0.0000000 0.1966398 -0.1916989), wk = 0.0416667 k( 4) = ( 0.0000000 0.1966398 0.0678811), wk = 0.0416667 k( 5) = ( 0.0000000 0.1966398 -0.4512789), wk = 0.0416667 k( 6) = ( 0.0000000 -0.3932795 0.3833978), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3932795 0.6429778), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2595800), wk = 0.0833333 k( 10) = ( 0.2500000 0.1966398 -0.1916989), wk = 0.0833333 k( 11) = ( 0.2500000 0.1966398 0.0678811), wk = 0.0833333 k( 12) = ( 0.2500000 0.1966398 -0.4512789), wk = 0.0833333 k( 13) = ( 0.2500000 -0.3932795 0.3833978), wk = 0.0416667 k( 14) = ( 0.2500000 -0.3932795 0.6429778), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2595800), wk = 0.0416667 k( 17) = ( -0.5000000 0.1966398 -0.1916989), wk = 0.0416667 k( 18) = ( -0.5000000 0.1966398 0.0678811), wk = 0.0416667 k( 19) = ( -0.5000000 0.1966398 -0.4512789), wk = 0.0416667 k( 20) = ( -0.5000000 -0.3932795 0.3833978), wk = 0.0208333 k( 21) = ( -0.5000000 -0.3932795 0.6429778), 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 196003 G-vectors FFT dimensions: ( 64, 80, 120) Smooth grid: 192423 G-vectors FFT dimensions: ( 64, 80, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.98 Mb ( 706, 184) NL pseudopotentials 1.94 Mb ( 353, 360) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 2724) G-vector shells 0.02 Mb ( 2656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.93 Mb ( 706, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.02 Mb ( 360, 2, 184) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 153.99844, renormalised to 154.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 100.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 44.8 secs total energy = -1148.63840502 Ry Harris-Foulkes estimate = -1161.38509612 Ry estimated scf accuracy < 15.09980323 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-03, avg # of iterations = 3.1 total cpu time spent up to now is 80.4 secs total energy = -1148.09835670 Ry Harris-Foulkes estimate = -1185.10554035 Ry estimated scf accuracy < 121.69098416 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-03, avg # of iterations = 5.0 total cpu time spent up to now is 117.1 secs total energy = -1157.13883236 Ry Harris-Foulkes estimate = -1161.01301125 Ry estimated scf accuracy < 12.64831199 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 140.6 secs total energy = -1158.98709777 Ry Harris-Foulkes estimate = -1159.27086820 Ry estimated scf accuracy < 1.40551514 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 3.1 total cpu time spent up to now is 165.0 secs total energy = -1159.04894384 Ry Harris-Foulkes estimate = -1159.11797486 Ry estimated scf accuracy < 0.35775894 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 190.8 secs total energy = -1159.03657221 Ry Harris-Foulkes estimate = -1159.09284710 Ry estimated scf accuracy < 0.31724147 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.1 total cpu time spent up to now is 213.1 secs total energy = -1159.00587276 Ry Harris-Foulkes estimate = -1159.05561654 Ry estimated scf accuracy < 0.14400747 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 3.5 total cpu time spent up to now is 239.6 secs total energy = -1159.02684004 Ry Harris-Foulkes estimate = -1159.03750679 Ry estimated scf accuracy < 0.09236858 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 261.4 secs total energy = -1159.02894819 Ry Harris-Foulkes estimate = -1159.03081332 Ry estimated scf accuracy < 0.01496003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 3.2 total cpu time spent up to now is 286.7 secs total energy = -1159.02442858 Ry Harris-Foulkes estimate = -1159.03113706 Ry estimated scf accuracy < 0.04875488 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 1.1 total cpu time spent up to now is 308.6 secs total energy = -1159.02774818 Ry Harris-Foulkes estimate = -1159.02871177 Ry estimated scf accuracy < 0.00407868 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 4.0 total cpu time spent up to now is 336.9 secs total energy = -1159.02803696 Ry Harris-Foulkes estimate = -1159.02852704 Ry estimated scf accuracy < 0.00337450 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 358.6 secs total energy = -1159.02815301 Ry Harris-Foulkes estimate = -1159.02817815 Ry estimated scf accuracy < 0.00042244 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 384.5 secs total energy = -1159.02812639 Ry Harris-Foulkes estimate = -1159.02819934 Ry estimated scf accuracy < 0.00038614 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 406.3 secs total energy = -1159.02816684 Ry Harris-Foulkes estimate = -1159.02817179 Ry estimated scf accuracy < 0.00003860 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.1 total cpu time spent up to now is 428.6 secs total energy = -1159.02816824 Ry Harris-Foulkes estimate = -1159.02816910 Ry estimated scf accuracy < 0.00000427 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 3.1 total cpu time spent up to now is 456.9 secs total energy = -1159.02816896 Ry Harris-Foulkes estimate = -1159.02816920 Ry estimated scf accuracy < 0.00000186 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 478.7 secs total energy = -1159.02816886 Ry Harris-Foulkes estimate = -1159.02816899 Ry estimated scf accuracy < 0.00000100 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 1.7 total cpu time spent up to now is 501.2 secs total energy = -1159.02816874 Ry Harris-Foulkes estimate = -1159.02816889 Ry estimated scf accuracy < 0.00000067 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 2.2 total cpu time spent up to now is 526.0 secs total energy = -1159.02816876 Ry Harris-Foulkes estimate = -1159.02816880 Ry estimated scf accuracy < 0.00000011 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 3.3 total cpu time spent up to now is 552.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24069 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6811 -40.6811 -40.6810 -40.6810 -24.6605 -24.6605 -24.6547 -24.6547 -20.7449 -20.7449 -20.7131 -20.7131 -20.6096 -20.6096 -20.6008 -20.6008 -20.5509 -20.5509 -20.5419 -20.5419 -20.1806 -20.1806 -20.1736 -20.1736 -20.0318 -20.0318 -20.0250 -20.0250 -19.9620 -19.9620 -19.9591 -19.9591 -19.6776 -19.6776 -19.6580 -19.6580 -10.1557 -10.1557 -10.1345 -10.1345 -6.7359 -6.7359 -6.6688 -6.6688 -6.0949 -6.0949 -6.0819 -6.0819 -5.4945 -5.4945 -5.4933 -5.4933 -4.6319 -4.6319 -4.6310 -4.6310 -4.5384 -4.5384 -4.4883 -4.4883 -3.8028 -3.8028 -3.7221 -3.7221 -3.6926 -3.6926 -3.5787 -3.5787 -3.4168 -3.4168 -3.2401 -3.2401 -3.2307 -3.2307 -3.1270 -3.1270 -2.1253 -2.1253 -2.0694 -2.0694 -1.9917 -1.9917 -1.9895 -1.9895 -1.9144 -1.9144 -1.9059 -1.9059 -1.8701 -1.8701 -1.8533 -1.8533 -1.5010 -1.5010 -1.3436 -1.3436 -1.2591 -1.2591 -1.1622 -1.1622 -1.1128 -1.1128 -1.0580 -1.0580 -1.0477 -1.0477 -0.9552 -0.9552 -0.9155 -0.9155 -0.8830 -0.8830 -0.8695 -0.8695 -0.7310 -0.7310 -0.7232 -0.7232 -0.6563 -0.6563 -0.5936 -0.5936 -0.5761 -0.5761 -0.3790 -0.3790 -0.3712 -0.3712 -0.3514 -0.3514 -0.2120 -0.2120 -0.1887 -0.1887 -0.1767 -0.1767 2.3821 2.3821 2.4245 2.4245 2.4827 2.4827 2.4917 2.4917 2.6519 2.6519 2.6652 2.6652 2.7579 2.7579 2.8358 2.8358 6.0179 6.0179 6.1533 6.1533 6.7389 6.7389 6.7514 6.7514 7.7671 7.7671 7.9333 7.9333 8.7630 8.7630 8.8672 8.8672 9.7230 9.7230 11.9480 11.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9802 0.9802 0.4084 0.4084 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2596 ( 24064 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7711 -40.7711 -40.6811 -40.6811 -40.6810 -40.6810 -24.6589 -24.6589 -24.6560 -24.6560 -20.7488 -20.7488 -20.7340 -20.7340 -20.5996 -20.5996 -20.5956 -20.5956 -20.5486 -20.5486 -20.5442 -20.5442 -20.1608 -20.1608 -20.1586 -20.1586 -20.0300 -20.0300 -20.0265 -20.0265 -19.9616 -19.9616 -19.9602 -19.9602 -19.6868 -19.6868 -19.6764 -19.6764 -10.1489 -10.1489 -10.1383 -10.1383 -6.7208 -6.7208 -6.6874 -6.6874 -6.0797 -6.0797 -6.0744 -6.0744 -5.4938 -5.4938 -5.4928 -5.4928 -4.6321 -4.6321 -4.6316 -4.6316 -4.5060 -4.5060 -4.4720 -4.4720 -3.7870 -3.7870 -3.7525 -3.7525 -3.5900 -3.5900 -3.5366 -3.5366 -3.4188 -3.4188 -3.3606 -3.3606 -3.1689 -3.1689 -3.1337 -3.1337 -2.1365 -2.1365 -2.0838 -2.0838 -2.0203 -2.0203 -2.0052 -2.0052 -1.9592 -1.9592 -1.9352 -1.9352 -1.9074 -1.9074 -1.8812 -1.8812 -1.5877 -1.5877 -1.4743 -1.4743 -1.2259 -1.2259 -1.1776 -1.1776 -1.1403 -1.1403 -1.1181 -1.1181 -1.0484 -1.0484 -0.9618 -0.9618 -0.9007 -0.9007 -0.8728 -0.8728 -0.7590 -0.7590 -0.7111 -0.7111 -0.6871 -0.6871 -0.6799 -0.6799 -0.5249 -0.5249 -0.4545 -0.4545 -0.3743 -0.3743 -0.3721 -0.3721 -0.2916 -0.2916 -0.2485 -0.2485 -0.2310 -0.2310 -0.2060 -0.2060 2.4121 2.4121 2.4413 2.4413 2.4687 2.4687 2.4752 2.4752 2.6323 2.6323 2.6381 2.6381 2.7926 2.7926 2.8261 2.8261 6.1389 6.1389 6.2155 6.2155 6.7423 6.7423 6.7486 6.7486 7.8097 7.8097 7.8896 7.8896 8.7143 8.7143 8.7734 8.7734 10.1637 10.1637 11.2042 11.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.9352 0.9352 0.6580 0.6580 0.5441 0.5441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1966-0.1917 ( 24045 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6810 -40.6810 -40.6810 -40.6810 -24.6589 -24.6589 -24.6558 -24.6558 -20.7518 -20.7518 -20.7291 -20.7291 -20.6053 -20.6053 -20.5947 -20.5947 -20.5492 -20.5492 -20.5431 -20.5431 -20.1707 -20.1707 -20.1659 -20.1659 -20.0272 -20.0272 -20.0224 -20.0224 -19.9604 -19.9604 -19.9579 -19.9579 -19.6796 -19.6796 -19.6725 -19.6725 -10.1502 -10.1502 -10.1411 -10.1411 -6.7521 -6.7521 -6.7162 -6.7162 -6.0922 -6.0922 -6.0872 -6.0872 -5.4937 -5.4937 -5.4916 -5.4916 -4.6195 -4.6195 -4.6056 -4.6056 -4.4380 -4.4380 -4.3848 -4.3848 -3.7895 -3.7895 -3.7578 -3.7578 -3.5722 -3.5722 -3.5425 -3.5425 -3.4228 -3.4228 -3.3407 -3.3407 -3.1324 -3.1324 -3.0607 -3.0607 -2.1847 -2.1847 -2.1778 -2.1778 -2.1071 -2.1071 -2.0835 -2.0835 -2.0132 -2.0132 -1.9879 -1.9879 -1.8545 -1.8545 -1.8124 -1.8124 -1.6555 -1.6555 -1.5173 -1.5173 -1.4128 -1.4128 -1.3189 -1.3189 -1.0324 -1.0324 -0.9606 -0.9606 -0.9293 -0.9293 -0.9240 -0.9240 -0.8983 -0.8983 -0.8675 -0.8675 -0.7502 -0.7502 -0.7313 -0.7313 -0.6726 -0.6726 -0.6382 -0.6382 -0.5310 -0.5310 -0.4923 -0.4923 -0.3367 -0.3367 -0.3291 -0.3291 -0.3087 -0.3087 -0.2335 -0.2335 -0.2217 -0.2217 -0.2113 -0.2113 2.3738 2.3738 2.3969 2.3969 2.4507 2.4507 2.4632 2.4632 2.6087 2.6087 2.6235 2.6235 2.8649 2.8649 2.9119 2.9119 6.1440 6.1440 6.2237 6.2237 6.7004 6.7004 6.7056 6.7056 7.8150 7.8150 7.9124 7.9124 8.7376 8.7376 8.8024 8.8024 10.1402 10.1402 11.3836 11.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9974 0.9974 0.8788 0.8788 0.7425 0.7425 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966 0.0679 ( 24041 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6811 -40.6811 -40.6810 -40.6810 -24.6594 -24.6594 -24.6555 -24.6555 -20.7427 -20.7427 -20.7245 -20.7245 -20.6056 -20.6056 -20.6024 -20.6024 -20.5490 -20.5490 -20.5434 -20.5434 -20.1818 -20.1818 -20.1782 -20.1782 -20.0254 -20.0254 -20.0207 -20.0207 -19.9597 -19.9597 -19.9571 -19.9571 -19.6762 -19.6762 -19.6616 -19.6616 -10.1540 -10.1540 -10.1390 -10.1390 -6.7553 -6.7553 -6.7111 -6.7111 -6.0998 -6.0998 -6.0919 -6.0919 -5.4937 -5.4937 -5.4933 -5.4933 -4.6243 -4.6243 -4.6068 -4.6068 -4.4514 -4.4514 -4.3969 -4.3969 -3.7745 -3.7745 -3.7412 -3.7412 -3.6267 -3.6267 -3.5551 -3.5551 -3.4399 -3.4399 -3.3114 -3.3114 -3.1700 -3.1700 -3.0719 -3.0719 -2.1816 -2.1816 -2.1393 -2.1393 -2.1145 -2.1145 -2.0760 -2.0760 -1.9806 -1.9806 -1.9633 -1.9633 -1.8238 -1.8238 -1.7511 -1.7511 -1.5664 -1.5664 -1.4404 -1.4404 -1.4148 -1.4148 -1.3210 -1.3210 -1.0452 -1.0452 -0.9486 -0.9486 -0.9322 -0.9322 -0.9236 -0.9236 -0.8976 -0.8976 -0.8466 -0.8466 -0.8216 -0.8216 -0.7816 -0.7816 -0.7486 -0.7486 -0.6632 -0.6632 -0.5574 -0.5574 -0.5091 -0.5091 -0.3418 -0.3418 -0.3280 -0.3280 -0.3084 -0.3084 -0.2254 -0.2254 -0.2051 -0.2051 -0.1951 -0.1951 2.3743 2.3743 2.3968 2.3968 2.4508 2.4508 2.4660 2.4660 2.6167 2.6167 2.6336 2.6336 2.8636 2.8636 2.9031 2.9031 6.0762 6.0762 6.1846 6.1846 6.6998 6.6998 6.7082 6.7082 7.8048 7.8048 7.9174 7.9174 8.7784 8.7784 8.8470 8.8470 9.9327 9.9327 11.2135 11.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9974 0.9974 0.8779 0.8779 0.7015 0.7015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1966-0.4513 ( 24019 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6810 -40.6810 -40.6810 -40.6810 -24.6577 -24.6577 -24.6568 -24.6568 -20.7495 -20.7495 -20.7451 -20.7451 -20.5994 -20.5994 -20.5928 -20.5928 -20.5464 -20.5464 -20.5458 -20.5458 -20.1571 -20.1571 -20.1544 -20.1544 -20.0277 -20.0277 -20.0258 -20.0258 -19.9611 -19.9611 -19.9592 -19.9592 -19.6876 -19.6876 -19.6795 -19.6795 -10.1478 -10.1478 -10.1419 -10.1419 -6.7392 -6.7392 -6.7308 -6.7308 -6.0844 -6.0844 -6.0827 -6.0827 -5.4928 -5.4928 -5.4916 -5.4916 -4.6116 -4.6116 -4.6087 -4.6087 -4.4052 -4.4052 -4.3936 -4.3936 -3.7804 -3.7804 -3.7756 -3.7756 -3.5024 -3.5024 -3.4955 -3.4955 -3.4437 -3.4437 -3.4005 -3.4005 -3.0820 -3.0820 -3.0712 -3.0712 -2.2326 -2.2326 -2.1783 -2.1783 -2.1094 -2.1094 -2.0943 -2.0943 -2.0295 -2.0295 -2.0116 -2.0116 -1.8837 -1.8837 -1.8744 -1.8744 -1.5977 -1.5977 -1.5563 -1.5563 -1.4688 -1.4688 -1.4403 -1.4403 -0.9888 -0.9888 -0.9711 -0.9711 -0.9429 -0.9429 -0.9289 -0.9289 -0.8828 -0.8828 -0.8672 -0.8672 -0.7723 -0.7723 -0.6912 -0.6912 -0.5769 -0.5769 -0.5488 -0.5488 -0.5004 -0.5004 -0.4671 -0.4671 -0.3615 -0.3615 -0.3431 -0.3431 -0.2794 -0.2794 -0.2600 -0.2600 -0.2394 -0.2394 -0.2299 -0.2299 2.3814 2.3814 2.4001 2.4001 2.4476 2.4476 2.4576 2.4576 2.5935 2.5935 2.6126 2.6126 2.8864 2.8864 2.9045 2.9045 6.2196 6.2196 6.2618 6.2618 6.6979 6.6979 6.7042 6.7042 7.8550 7.8550 7.8654 7.8654 8.7221 8.7221 8.7359 8.7359 10.5700 10.5700 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9967 0.9967 0.9006 0.9006 0.8132 0.8132 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3933 0.3834 ( 24050 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7712 -40.7712 -40.6810 -40.6810 -40.6810 -40.6810 -24.6572 -24.6572 -24.6570 -24.6570 -20.7581 -20.7581 -20.7443 -20.7443 -20.6014 -20.6014 -20.5900 -20.5900 -20.5475 -20.5475 -20.5443 -20.5443 -20.1563 -20.1563 -20.1515 -20.1515 -20.0271 -20.0271 -20.0251 -20.0251 -19.9600 -19.9600 -19.9591 -19.9591 -19.6860 -19.6860 -19.6799 -19.6799 -10.1477 -10.1477 -10.1447 -10.1447 -6.7672 -6.7672 -6.7616 -6.7616 -6.0917 -6.0917 -6.0916 -6.0916 -5.4920 -5.4920 -5.4902 -5.4902 -4.5796 -4.5796 -4.5765 -4.5765 -4.3312 -4.3312 -4.3195 -4.3195 -3.7904 -3.7904 -3.7818 -3.7818 -3.4874 -3.4874 -3.4720 -3.4720 -3.4066 -3.4066 -3.4049 -3.4049 -2.9743 -2.9743 -2.9567 -2.9567 -2.3231 -2.3231 -2.2629 -2.2629 -2.2397 -2.2397 -2.2327 -2.2327 -2.0972 -2.0972 -2.0667 -2.0667 -1.9077 -1.9077 -1.9064 -1.9064 -1.6180 -1.6180 -1.5759 -1.5759 -1.5548 -1.5548 -1.5290 -1.5290 -0.9643 -0.9643 -0.9375 -0.9375 -0.8917 -0.8917 -0.8838 -0.8838 -0.8649 -0.8649 -0.8527 -0.8527 -0.7237 -0.7237 -0.6722 -0.6722 -0.4924 -0.4924 -0.4839 -0.4839 -0.4811 -0.4811 -0.4716 -0.4716 -0.3408 -0.3408 -0.3336 -0.3336 -0.3058 -0.3058 -0.3001 -0.3001 -0.2189 -0.2189 -0.2040 -0.2040 2.3394 2.3394 2.3459 2.3459 2.4397 2.4397 2.4532 2.4532 2.5859 2.5859 2.5938 2.5938 2.9465 2.9465 2.9734 2.9734 6.2894 6.2894 6.3047 6.3047 6.6458 6.6458 6.6514 6.6514 7.8574 7.8574 7.8899 7.8899 8.7163 8.7163 8.7306 8.7306 11.2348 11.2348 11.2362 11.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9420 0.9420 0.8571 0.8571 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3933 0.6430 ( 24036 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6810 -40.6810 -40.6810 -40.6810 -24.6573 -24.6573 -24.6572 -24.6572 -20.7437 -20.7437 -20.7358 -20.7358 -20.6054 -20.6054 -20.5987 -20.5987 -20.5468 -20.5468 -20.5452 -20.5452 -20.1797 -20.1797 -20.1774 -20.1774 -20.0199 -20.0199 -20.0192 -20.0192 -19.9569 -19.9569 -19.9565 -19.9565 -19.6730 -19.6730 -19.6700 -19.6700 -10.1485 -10.1485 -10.1469 -10.1469 -6.7644 -6.7644 -6.7615 -6.7615 -6.1018 -6.1018 -6.1013 -6.1013 -5.4932 -5.4932 -5.4921 -5.4921 -4.5874 -4.5874 -4.5860 -4.5860 -4.3474 -4.3474 -4.3407 -4.3407 -3.7749 -3.7749 -3.7639 -3.7639 -3.5116 -3.5116 -3.5001 -3.5001 -3.4482 -3.4482 -3.4397 -3.4397 -3.0143 -3.0143 -3.0085 -3.0085 -2.2942 -2.2942 -2.2633 -2.2633 -2.1978 -2.1978 -2.1874 -2.1874 -2.0464 -2.0464 -2.0347 -2.0347 -1.7817 -1.7817 -1.7657 -1.7657 -1.6015 -1.6015 -1.5868 -1.5868 -1.4133 -1.4133 -1.3937 -1.3937 -0.9711 -0.9711 -0.9572 -0.9572 -0.9209 -0.9209 -0.8938 -0.8938 -0.8571 -0.8571 -0.8464 -0.8464 -0.7852 -0.7852 -0.7552 -0.7552 -0.6944 -0.6944 -0.6837 -0.6837 -0.4921 -0.4921 -0.4873 -0.4873 -0.2965 -0.2965 -0.2938 -0.2938 -0.2623 -0.2623 -0.2557 -0.2557 -0.2172 -0.2172 -0.2060 -0.2060 2.3481 2.3481 2.3523 2.3523 2.4514 2.4514 2.4592 2.4592 2.5975 2.5975 2.6022 2.6022 2.9423 2.9423 2.9565 2.9565 6.1897 6.1897 6.1951 6.1951 6.6583 6.6583 6.6608 6.6608 7.8668 7.8668 7.8796 7.8796 8.7941 8.7941 8.8025 8.8025 10.5172 10.5172 10.5425 10.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.8731 0.8731 0.7947 0.7947 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 24082 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7712 -40.7712 -40.6811 -40.6811 -40.6810 -40.6810 -24.6598 -24.6598 -24.6543 -24.6543 -20.7325 -20.7325 -20.6966 -20.6966 -20.6078 -20.6078 -20.5983 -20.5983 -20.5672 -20.5672 -20.5587 -20.5587 -20.1819 -20.1819 -20.1733 -20.1733 -20.0258 -20.0258 -20.0247 -20.0247 -19.9639 -19.9639 -19.9597 -19.9597 -19.6817 -19.6817 -19.6617 -19.6617 -10.1543 -10.1543 -10.1312 -10.1312 -6.7935 -6.7935 -6.7167 -6.7167 -6.1200 -6.1200 -6.0893 -6.0893 -5.4865 -5.4865 -5.4731 -5.4731 -4.5789 -4.5789 -4.5626 -4.5626 -4.4472 -4.4472 -4.4266 -4.4266 -3.7487 -3.7487 -3.6583 -3.6583 -3.6538 -3.6538 -3.5971 -3.5971 -3.4270 -3.4270 -3.2323 -3.2323 -3.1067 -3.1067 -3.0791 -3.0791 -2.2339 -2.2339 -2.1619 -2.1619 -2.0418 -2.0418 -1.9855 -1.9855 -1.9735 -1.9735 -1.9104 -1.9104 -1.8610 -1.8610 -1.8017 -1.8017 -1.4910 -1.4910 -1.3489 -1.3489 -1.3286 -1.3286 -1.1936 -1.1936 -1.1780 -1.1780 -1.1402 -1.1402 -1.1126 -1.1126 -1.0234 -1.0234 -0.9382 -0.9382 -0.8731 -0.8731 -0.8403 -0.8403 -0.7267 -0.7267 -0.7008 -0.7008 -0.6434 -0.6434 -0.6004 -0.6004 -0.4737 -0.4737 -0.4366 -0.4366 -0.4305 -0.4305 -0.3531 -0.3531 -0.3054 -0.3054 -0.2257 -0.2257 -0.1778 -0.1778 2.3937 2.3937 2.3955 2.3955 2.5231 2.5231 2.5355 2.5355 2.6680 2.6680 2.6839 2.6839 2.7978 2.7978 2.8698 2.8698 6.1022 6.1022 6.1859 6.1859 6.6327 6.6327 6.6844 6.6844 7.6672 7.6672 8.0033 8.0033 8.8649 8.8649 8.9530 8.9530 9.9800 9.9800 12.0777 12.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9976 0.9976 0.0342 0.0342 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2596 ( 24042 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7712 -40.7712 -40.6810 -40.6810 -40.6810 -40.6810 -24.6583 -24.6583 -24.6556 -24.6556 -20.7306 -20.7306 -20.7135 -20.7135 -20.6013 -20.6013 -20.5972 -20.5972 -20.5651 -20.5651 -20.5608 -20.5608 -20.1656 -20.1656 -20.1623 -20.1623 -20.0250 -20.0250 -20.0243 -20.0243 -19.9629 -19.9629 -19.9608 -19.9608 -19.6886 -19.6886 -19.6783 -19.6783 -10.1461 -10.1461 -10.1346 -10.1346 -6.7758 -6.7758 -6.7374 -6.7374 -6.1061 -6.1061 -6.0917 -6.0917 -5.4828 -5.4828 -5.4775 -5.4775 -4.5754 -4.5754 -4.5673 -4.5673 -4.4281 -4.4281 -4.4131 -4.4131 -3.7256 -3.7256 -3.6804 -3.6804 -3.5672 -3.5672 -3.5301 -3.5301 -3.4128 -3.4128 -3.3512 -3.3512 -3.0805 -3.0805 -3.0673 -3.0673 -2.1895 -2.1895 -2.1708 -2.1708 -2.0899 -2.0899 -2.0576 -2.0576 -1.9553 -1.9553 -1.9302 -1.9302 -1.8731 -1.8731 -1.8609 -1.8609 -1.5912 -1.5912 -1.4810 -1.4810 -1.2405 -1.2405 -1.1589 -1.1589 -1.1285 -1.1285 -1.1001 -1.1001 -1.0785 -1.0785 -1.0128 -1.0128 -0.9980 -0.9980 -0.9654 -0.9654 -0.7905 -0.7905 -0.7483 -0.7483 -0.7091 -0.7091 -0.6919 -0.6919 -0.5656 -0.5656 -0.4836 -0.4836 -0.4385 -0.4385 -0.4321 -0.4321 -0.2850 -0.2850 -0.2731 -0.2731 -0.2341 -0.2341 -0.2021 -0.2021 2.4230 2.4230 2.4336 2.4336 2.5027 2.5027 2.5112 2.5112 2.6603 2.6603 2.6633 2.6633 2.8299 2.8299 2.8657 2.8657 6.2165 6.2165 6.2645 6.2645 6.6462 6.6462 6.6720 6.6720 7.7563 7.7563 7.9284 7.9284 8.8462 8.8462 8.8926 8.8926 10.3812 10.3812 11.3811 11.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.9622 0.9622 0.1370 0.1370 0.0779 0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1966-0.1917 ( 24052 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7712 -40.7712 -40.6810 -40.6810 -40.6810 -40.6810 -24.6584 -24.6584 -24.6555 -24.6555 -20.7326 -20.7326 -20.7093 -20.7093 -20.6040 -20.6040 -20.5959 -20.5959 -20.5642 -20.5642 -20.5583 -20.5583 -20.1742 -20.1742 -20.1682 -20.1682 -20.0260 -20.0260 -20.0234 -20.0234 -19.9633 -19.9633 -19.9594 -19.9594 -19.6820 -19.6820 -19.6749 -19.6749 -10.1457 -10.1457 -10.1354 -10.1354 -6.7661 -6.7661 -6.7237 -6.7237 -6.1087 -6.1087 -6.0926 -6.0926 -5.4825 -5.4825 -5.4773 -5.4773 -4.6763 -4.6763 -4.6548 -4.6548 -4.3884 -4.3884 -4.3512 -4.3512 -3.7422 -3.7422 -3.6913 -3.6913 -3.5509 -3.5509 -3.5430 -3.5430 -3.4284 -3.4284 -3.3315 -3.3315 -3.0501 -3.0501 -3.0178 -3.0178 -2.2024 -2.2024 -2.1926 -2.1926 -2.1142 -2.1142 -2.0714 -2.0714 -1.9320 -1.9320 -1.9181 -1.9181 -1.8609 -1.8609 -1.8085 -1.8085 -1.5933 -1.5933 -1.4648 -1.4648 -1.3481 -1.3481 -1.2858 -1.2858 -1.1028 -1.1028 -1.0768 -1.0768 -1.0139 -1.0139 -0.9670 -0.9670 -0.9467 -0.9467 -0.9078 -0.9078 -0.8270 -0.8270 -0.8106 -0.8106 -0.6992 -0.6992 -0.6754 -0.6754 -0.5580 -0.5580 -0.5140 -0.5140 -0.3778 -0.3778 -0.3477 -0.3477 -0.3071 -0.3071 -0.2733 -0.2733 -0.2388 -0.2388 -0.2068 -0.2068 2.3889 2.3889 2.4118 2.4118 2.4615 2.4615 2.4829 2.4829 2.6172 2.6172 2.6369 2.6369 2.9037 2.9037 2.9468 2.9468 6.1926 6.1926 6.2570 6.2570 6.5388 6.5388 6.5856 6.5856 7.8192 7.8192 7.9930 7.9930 8.8564 8.8564 8.9119 8.9119 10.3851 10.3851 11.6054 11.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9921 0.9921 0.7663 0.7663 0.4042 0.4042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1966 0.0679 ( 24041 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 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-0.7222 -0.6758 -0.6758 -0.5724 -0.5724 -0.5197 -0.5197 -0.3751 -0.3751 -0.3453 -0.3453 -0.3175 -0.3175 -0.2906 -0.2906 -0.2352 -0.2352 -0.1978 -0.1978 2.3965 2.3965 2.4119 2.4119 2.4646 2.4646 2.4766 2.4766 2.6193 2.6193 2.6361 2.6361 2.9012 2.9012 2.9388 2.9388 6.1264 6.1264 6.2097 6.2097 6.5356 6.5356 6.5911 6.5911 7.7947 7.7947 8.0047 8.0047 8.8788 8.8788 8.9353 8.9353 10.1979 10.1979 11.4876 11.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9921 0.9921 0.7220 0.7220 0.5186 0.5186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1966-0.4513 ( 24038 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7712 -40.7712 -40.6810 -40.6810 -40.6810 -40.6810 -24.6573 -24.6573 -24.6565 -24.6565 -20.7262 -20.7262 -20.7245 -20.7245 -20.6001 -20.6001 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-0.2242 2.3848 2.3848 2.4154 2.4154 2.4689 2.4689 2.4827 2.4827 2.6133 2.6133 2.6301 2.6301 2.9232 2.9232 2.9383 2.9383 6.2676 6.2676 6.3030 6.3030 6.5484 6.5484 6.5675 6.5675 7.8888 7.8888 7.9308 7.9308 8.8556 8.8556 8.8682 8.8682 10.7775 10.7775 11.2588 11.2588 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 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6.3392 6.4417 6.4417 6.4489 6.4489 7.9551 7.9551 7.9869 7.9869 8.8487 8.8487 8.8698 8.8698 11.3967 11.3968 11.4070 11.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.8078 0.8078 0.7241 0.7241 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 24014 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8910 -43.8910 -40.7712 -40.7712 -40.7711 -40.7711 -40.6811 -40.6811 -40.6809 -40.6809 -24.6591 -24.6591 -24.6540 -24.6540 -20.7196 -20.7196 -20.6792 -20.6792 -20.6080 -20.6080 -20.5963 -20.5963 -20.5804 -20.5804 -20.5737 -20.5737 -20.1833 -20.1833 -20.1724 -20.1724 -20.0346 -20.0346 -20.0316 -20.0316 -19.9585 -19.9585 -19.9496 -19.9496 -19.6857 -19.6857 -19.6655 -19.6655 -10.1528 -10.1528 -10.1280 -10.1280 -6.8475 -6.8475 -6.7628 -6.7628 -6.1421 -6.1421 -6.0988 -6.0988 -5.4767 -5.4767 -5.4544 -5.4544 -4.5269 -4.5269 -4.4975 -4.4975 -4.3872 -4.3872 -4.3282 -4.3282 -3.6889 -3.6889 -3.6306 -3.6306 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3123 0.3123 0.3080 0.3080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3933 0.6430 ( 24068 PWs) bands (ev): -71.3042 -71.3042 -71.3042 -71.3042 -43.8911 -43.8911 -43.8911 -43.8911 -40.7712 -40.7712 -40.7712 -40.7712 -40.6810 -40.6810 -40.6810 -40.6810 -24.6567 -24.6567 -24.6566 -24.6566 -20.6997 -20.6997 -20.6966 -20.6966 -20.6008 -20.6008 -20.5992 -20.5992 -20.5731 -20.5731 -20.5715 -20.5715 -20.1836 -20.1836 -20.1809 -20.1809 -20.0377 -20.0377 -20.0372 -20.0372 -19.9540 -19.9540 -19.9519 -19.9519 -19.6792 -19.6792 -19.6761 -19.6761 -10.1343 -10.1343 -10.1333 -10.1333 -6.7042 -6.7042 -6.7005 -6.7005 -6.1054 -6.1054 -6.1038 -6.1038 -5.4681 -5.4681 -5.4662 -5.4662 -4.8398 -4.8398 -4.8361 -4.8361 -4.3818 -4.3818 -4.3773 -4.3773 -3.6690 -3.6690 -3.6661 -3.6661 -3.5360 -3.5360 -3.5324 -3.5324 -3.4143 -3.4143 -3.4113 -3.4113 -2.9981 -2.9981 -2.9896 -2.9896 -2.0994 -2.0994 -2.0917 -2.0917 -1.9543 -1.9543 -1.9401 -1.9401 -1.8684 -1.8684 -1.8372 -1.8372 -1.7710 -1.7710 -1.7679 -1.7679 -1.4912 -1.4912 -1.4722 -1.4722 -1.3260 -1.3260 -1.3049 -1.3049 -1.2587 -1.2587 -1.2468 -1.2468 -1.0468 -1.0468 -1.0274 -1.0274 -1.0184 -1.0184 -1.0059 -1.0059 -0.8361 -0.8361 -0.8244 -0.8244 -0.7237 -0.7237 -0.7024 -0.7024 -0.5901 -0.5901 -0.5779 -0.5779 -0.3866 -0.3866 -0.3708 -0.3708 -0.2908 -0.2908 -0.2727 -0.2727 -0.2434 -0.2434 -0.2402 -0.2402 2.3603 2.3603 2.3808 2.3808 2.4619 2.4619 2.4679 2.4679 2.5990 2.5990 2.6091 2.6091 3.0153 3.0153 3.0209 3.0209 6.1794 6.1794 6.1804 6.1804 6.3567 6.3567 6.3573 6.3573 8.0124 8.0124 8.0271 8.0271 8.9977 8.9977 9.0098 9.0098 11.2736 11.2736 11.2886 11.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.7604 0.7604 0.6715 0.6715 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4776 ev ! total energy = -1159.02816877 Ry Harris-Foulkes estimate = -1159.02816878 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -799.79965382 Ry hartree contribution = 462.30290022 Ry xc contribution = -205.75235034 Ry ewald contribution = -615.77691987 Ry smearing contrib. (-TS) = -0.00214496 Ry convergence has been achieved in 21 iterations Writing output data file RuClxOF3x2.save init_run : 8.69s CPU 8.89s WALL ( 1 calls) electrons : 536.43s CPU 540.21s WALL ( 1 calls) Called by init_run: wfcinit : 8.21s CPU 8.32s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 459.38s CPU 462.47s WALL ( 21 calls) sum_band : 74.50s CPU 75.13s WALL ( 21 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.20s CPU 0.19s WALL ( 22 calls) newd : 2.00s CPU 2.05s WALL ( 22 calls) mix_rho : 0.22s CPU 0.23s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.12s CPU 1.15s WALL ( 903 calls) cegterg : 447.45s CPU 450.31s WALL ( 441 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.34s WALL ( 441 calls) addusdens : 1.32s CPU 1.31s WALL ( 21 calls) Called by *egterg: h_psi : 315.28s CPU 317.92s WALL ( 1550 calls) s_psi : 19.48s CPU 19.45s WALL ( 1550 calls) g_psi : 0.40s CPU 0.45s WALL ( 1088 calls) cdiaghg : 60.56s CPU 60.72s WALL ( 1529 calls) cegterg:over : 19.68s CPU 19.69s WALL ( 1088 calls) cegterg:upda : 15.44s CPU 15.40s WALL ( 1088 calls) cegterg:last : 7.54s CPU 7.56s WALL ( 441 calls) cdiaghg:chol : 3.08s CPU 3.03s WALL ( 1529 calls) cdiaghg:inve : 2.34s CPU 2.34s WALL ( 1529 calls) cdiaghg:para : 4.74s CPU 4.70s WALL ( 3058 calls) Called by h_psi: h_psi:vloc : 272.03s CPU 274.87s WALL ( 1550 calls) h_psi:vnl : 41.80s CPU 41.69s WALL ( 1550 calls) add_vuspsi : 20.39s CPU 20.36s WALL ( 1550 calls) General routines calbec : 30.60s CPU 30.55s WALL ( 1991 calls) fft : 0.48s CPU 0.51s WALL ( 666 calls) ffts : 0.14s CPU 0.13s WALL ( 172 calls) fftw : 316.92s CPU 320.41s WALL ( 897736 calls) interpolate : 0.28s CPU 0.28s WALL ( 172 calls) Parallel routines fft_scatter : 151.87s CPU 154.26s WALL ( 898574 calls) PWSCF : 9m21.13s CPU 9m30.68s WALL This run was terminated on: 9:53:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=