Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 6:12 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 49 40 11 2244 1674 247 Max 50 41 12 2246 1699 252 Sum 3545 2927 819 161613 121477 17985 bravais-lattice index = 14 lattice parameter (alat) = 11.2563 a.u. unit-cell volume = 1639.8639 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 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)= 11.256342 celldm(2)= 1.191770 celldm(3)= 1.194708 celldm(4)= -0.333807 celldm(5)= -0.145910 celldm(6)= -0.417709 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.497813 1.082820 0.000000 ) a(3) = ( -0.174320 -0.519070 1.061841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.459737 0.388906 ) b(2) = ( 0.000000 0.923514 0.451450 ) b(3) = ( 0.000000 0.000000 0.941760 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2354401), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4708801), wk = 0.0125000 k( 4) = ( 0.0000000 0.2308786 0.1128625), wk = 0.0250000 k( 5) = ( 0.0000000 0.2308786 0.3483026), wk = 0.0250000 k( 6) = ( 0.0000000 0.2308786 -0.3580176), wk = 0.0250000 k( 7) = ( 0.0000000 0.2308786 -0.1225775), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4617572 -0.2257250), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4617572 0.0097150), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4617572 -0.6966051), wk = 0.0125000 k( 11) = ( 0.2000000 0.0919474 0.0777811), wk = 0.0250000 k( 12) = ( 0.2000000 0.0919474 0.3132212), wk = 0.0250000 k( 13) = ( 0.2000000 0.0919474 -0.3930990), wk = 0.0250000 k( 14) = ( 0.2000000 0.0919474 -0.1576590), wk = 0.0250000 k( 15) = ( 0.2000000 0.3228260 0.1906436), wk = 0.0250000 k( 16) = ( 0.2000000 0.3228260 0.4260837), wk = 0.0250000 k( 17) = ( 0.2000000 0.3228260 -0.2802365), wk = 0.0250000 k( 18) = ( 0.2000000 0.3228260 -0.0447964), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3698098 -0.1479439), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3698098 0.0874961), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3698098 -0.6188240), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3698098 -0.3833840), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1389312 -0.0350814), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1389312 0.2003586), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1389312 -0.5059615), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1389312 -0.2705215), wk = 0.0250000 k( 27) = ( 0.4000000 0.1838949 0.1555622), wk = 0.0250000 k( 28) = ( 0.4000000 0.1838949 0.3910023), wk = 0.0250000 k( 29) = ( 0.4000000 0.1838949 -0.3153179), wk = 0.0250000 k( 30) = ( 0.4000000 0.1838949 -0.0798778), wk = 0.0250000 k( 31) = ( 0.4000000 0.4147735 0.2684247), wk = 0.0250000 k( 32) = ( 0.4000000 0.4147735 0.5038648), wk = 0.0250000 k( 33) = ( 0.4000000 0.4147735 -0.2024554), wk = 0.0250000 k( 34) = ( 0.4000000 0.4147735 0.0329847), wk = 0.0250000 k( 35) = ( 0.4000000 -0.2778623 -0.0701628), wk = 0.0250000 k( 36) = ( 0.4000000 -0.2778623 0.1652772), wk = 0.0250000 k( 37) = ( 0.4000000 -0.2778623 -0.5410429), wk = 0.0250000 k( 38) = ( 0.4000000 -0.2778623 -0.3056029), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0469837 0.0426997), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0469837 0.2781397), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0469837 -0.4281804), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0469837 -0.1927404), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 161613 G-vectors FFT dimensions: ( 72, 80, 80) Smooth grid: 121477 G-vectors FFT dimensions: ( 60, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 430, 76) NL pseudopotentials 0.55 Mb ( 215, 168) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 2246) G-vector shells 0.02 Mb ( 2208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 430, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.98718, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 71.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 27.1 secs total energy = -399.73803133 Ry Harris-Foulkes estimate = -401.35430203 Ry estimated scf accuracy < 2.27656414 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.5 secs total energy = -400.27574612 Ry Harris-Foulkes estimate = -401.07008045 Ry estimated scf accuracy < 1.51678570 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.7 total cpu time spent up to now is 59.4 secs total energy = -400.56014599 Ry Harris-Foulkes estimate = -400.56736737 Ry estimated scf accuracy < 0.02181134 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 7.2 total cpu time spent up to now is 83.1 secs total energy = -400.62368389 Ry Harris-Foulkes estimate = -400.63494332 Ry estimated scf accuracy < 0.03255419 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.4 total cpu time spent up to now is 93.9 secs total energy = -400.61908855 Ry Harris-Foulkes estimate = -400.62470524 Ry estimated scf accuracy < 0.01104668 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.0 total cpu time spent up to now is 109.6 secs total energy = -400.62428539 Ry Harris-Foulkes estimate = -400.62522245 Ry estimated scf accuracy < 0.00212603 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 3.2 total cpu time spent up to now is 122.6 secs total energy = -400.62427645 Ry Harris-Foulkes estimate = -400.62445873 Ry estimated scf accuracy < 0.00031197 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 3.9 total cpu time spent up to now is 140.2 secs total energy = -400.62455407 Ry Harris-Foulkes estimate = -400.62465406 Ry estimated scf accuracy < 0.00027066 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 150.7 secs total energy = -400.62452953 Ry Harris-Foulkes estimate = -400.62456310 Ry estimated scf accuracy < 0.00008401 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 165.7 secs total energy = -400.62457116 Ry Harris-Foulkes estimate = -400.62457199 Ry estimated scf accuracy < 0.00000404 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 176.9 secs total energy = -400.62457060 Ry Harris-Foulkes estimate = -400.62457128 Ry estimated scf accuracy < 0.00000234 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 189.7 secs total energy = -400.62457071 Ry Harris-Foulkes estimate = -400.62457087 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 3.2 total cpu time spent up to now is 202.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15203 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2307 -22.2307 -22.2040 -22.2040 -21.5644 -21.5644 -21.5340 -21.5340 -21.3269 -21.3269 -21.3184 -21.3184 -21.1974 -21.1974 -21.1904 -21.1904 -21.0843 -21.0843 -21.0749 -21.0749 -9.9284 -9.9284 -9.8780 -9.8780 -9.4385 -9.4385 -9.3766 -9.3766 -8.9832 -8.9832 -8.9534 -8.9534 -5.2216 -5.2216 -4.7945 -4.7945 -4.5396 -4.5396 -4.3227 -4.3227 -2.9129 -2.9129 -2.7103 -2.7103 -2.4232 -2.4232 -2.3098 -2.3098 -0.7980 -0.7980 -0.3873 -0.3873 -0.0338 -0.0338 0.1799 0.1799 0.4702 0.4702 0.7521 0.7521 4.3548 4.3548 6.3027 6.3027 7.1104 7.1104 7.3956 7.3957 7.7473 7.7473 8.0296 8.0297 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 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 0.2354 ( 15193 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2274 -22.2274 -22.2074 -22.2074 -21.5637 -21.5637 -21.5349 -21.5349 -21.3266 -21.3266 -21.3186 -21.3186 -21.1971 -21.1971 -21.1905 -21.1905 -21.0838 -21.0838 -21.0752 -21.0752 -9.9882 -9.9882 -9.8532 -9.8532 -9.4534 -9.4534 -9.3270 -9.3270 -9.0022 -9.0022 -8.9273 -8.9273 -5.1797 -5.1797 -4.7873 -4.7873 -4.5785 -4.5785 -4.3108 -4.3108 -2.9305 -2.9305 -2.7099 -2.7099 -2.4059 -2.4059 -2.3231 -2.3231 -0.7672 -0.7672 -0.4978 -0.4978 0.0170 0.0170 0.1930 0.1930 0.4302 0.4302 0.6321 0.6321 4.8369 4.8369 6.2829 6.2829 6.8938 6.8938 7.3858 7.3858 7.5680 7.5680 8.0503 8.0504 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 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 0.0000-0.4709 ( 15184 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2221 -22.2221 -22.2128 -22.2128 -21.5629 -21.5629 -21.5359 -21.5359 -21.3263 -21.3263 -21.3188 -21.3188 -21.1969 -21.1969 -21.1906 -21.1906 -21.0833 -21.0833 -21.0755 -21.0755 -10.0282 -10.0282 -9.8467 -9.8467 -9.4532 -9.4532 -9.2965 -9.2965 -9.0084 -9.0084 -8.9116 -8.9116 -5.1329 -5.1329 -4.7790 -4.7790 -4.6243 -4.6243 -4.2966 -4.2966 -2.9459 -2.9459 -2.7123 -2.7123 -2.3842 -2.3842 -2.3413 -2.3413 -0.6806 -0.6806 -0.6536 -0.6536 0.0729 0.0729 0.1439 0.1439 0.4548 0.4548 0.5130 0.5130 5.4691 5.4691 6.2403 6.2403 6.6855 6.6855 7.3722 7.3722 7.5942 7.5942 7.8851 7.8851 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 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 0.2309 0.1129 ( 15205 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2274 -22.2274 -22.2073 -22.2073 -21.5643 -21.5643 -21.5343 -21.5343 -21.3266 -21.3266 -21.3186 -21.3186 -21.1968 -21.1968 -21.1909 -21.1909 -21.0842 -21.0842 -21.0749 -21.0749 -9.9709 -9.9709 -9.9091 -9.9091 -9.4412 -9.4412 -9.3283 -9.3283 -8.9758 -8.9758 -8.9159 -8.9159 -5.1830 -5.1830 -4.7678 -4.7678 -4.5822 -4.5822 -4.3204 -4.3204 -2.9094 -2.9094 -2.7289 -2.7289 -2.4149 -2.4149 -2.3024 -2.3024 -0.8129 -0.8129 -0.5363 -0.5363 -0.0252 -0.0252 0.1773 0.1773 0.3986 0.3986 0.7411 0.7411 4.9040 4.9040 6.4409 6.4409 6.8921 6.8921 7.5746 7.5746 7.7128 7.7128 7.9289 7.9289 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 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 0.2309 0.3483 ( 15203 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2221 -22.2221 -22.2127 -22.2127 -21.5636 -21.5636 -21.5352 -21.5352 -21.3264 -21.3264 -21.3188 -21.3188 -21.1966 -21.1966 -21.1909 -21.1909 -21.0837 -21.0837 -21.0752 -21.0752 -10.0243 -10.0243 -9.8857 -9.8857 -9.4534 -9.4534 -9.2872 -9.2872 -8.9897 -8.9897 -8.8941 -8.8941 -5.1357 -5.1357 -4.7602 -4.7602 -4.6287 -4.6287 -4.3061 -4.3061 -2.9270 -2.9270 -2.7272 -2.7272 -2.4013 -2.4013 -2.3124 -2.3124 -0.7953 -0.7953 -0.6288 -0.6288 -0.0037 -0.0037 0.2176 0.2176 0.3443 0.3443 0.6538 0.6538 5.5357 5.5357 6.4395 6.4395 6.5260 6.5260 7.2919 7.2919 7.7947 7.7947 8.0248 8.0248 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 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 0.2309-0.3580 ( 15185 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2272 -22.2272 -22.2075 -22.2075 -21.5629 -21.5629 -21.5361 -21.5361 -21.3262 -21.3262 -21.3188 -21.3188 -21.1966 -21.1966 -21.1908 -21.1908 -21.0833 -21.0833 -21.0755 -21.0755 -10.0503 -10.0503 -9.8587 -9.8587 -9.4421 -9.4421 -9.2808 -9.2808 -9.0053 -9.0053 -8.8970 -8.8970 -5.1616 -5.1616 -4.7859 -4.7859 -4.5784 -4.5784 -4.3061 -4.3061 -2.9630 -2.9630 -2.7066 -2.7066 -2.3808 -2.3808 -2.3333 -2.3333 -0.7729 -0.7729 -0.6162 -0.6162 0.0129 0.0129 0.2389 0.2389 0.3826 0.3826 0.5836 0.5836 5.6085 5.6085 6.3675 6.3675 6.4852 6.4852 7.3928 7.3928 7.7281 7.7281 8.0635 8.0636 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 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 0.2309-0.1226 ( 15216 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2306 -22.2306 -22.2041 -22.2041 -21.5637 -21.5637 -21.5351 -21.5351 -21.3266 -21.3266 -21.3187 -21.3187 -21.1969 -21.1969 -21.1908 -21.1908 -21.0839 -21.0839 -21.0751 -21.0751 -10.0158 -10.0158 -9.8612 -9.8612 -9.4365 -9.4365 -9.3171 -9.3171 -8.9949 -8.9949 -8.9156 -8.9156 -5.2044 -5.2044 -4.7915 -4.7915 -4.5386 -4.5386 -4.3200 -4.3200 -2.9490 -2.9490 -2.7046 -2.7046 -2.3987 -2.3987 -2.3186 -2.3186 -0.7939 -0.7939 -0.5199 -0.5199 0.0016 0.0016 0.1739 0.1739 0.4295 0.4295 0.6924 0.6924 4.9431 4.9431 6.4308 6.4308 6.7719 6.7719 7.5430 7.5430 7.7761 7.7761 7.9535 7.9536 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 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 = 0.0000-0.4618-0.2257 ( 15180 PWs) bands (ev): -49.3359 -49.3359 -49.3345 -49.3345 -22.2221 -22.2221 -22.2126 -22.2126 -21.5641 -21.5641 -21.5345 -21.5345 -21.3264 -21.3264 -21.3188 -21.3188 -21.1962 -21.1962 -21.1912 -21.1912 -21.0841 -21.0841 -21.0749 -21.0749 -10.0068 -10.0068 -9.9396 -9.9396 -9.4370 -9.4370 -9.2952 -9.2952 -8.9677 -8.9677 -8.8780 -8.8780 -5.1380 -5.1380 -4.7389 -4.7389 -4.6336 -4.6336 -4.3181 -4.3181 -2.9034 -2.9034 -2.7472 -2.7472 -2.4080 -2.4080 -2.2960 -2.2960 -0.8083 -0.8083 -0.6978 -0.6978 -0.0459 -0.0459 0.2200 0.2200 0.3135 0.3135 0.7447 0.7447 5.6594 5.6594 6.2633 6.2633 6.8975 6.8975 7.5124 7.5124 7.7309 7.7309 8.2839 8.2842 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 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 = 0.0000-0.4618 0.0097 ( 15174 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2272 -22.2272 -22.2074 -22.2074 -21.5636 -21.5636 -21.5354 -21.5354 -21.3262 -21.3262 -21.3188 -21.3188 -21.1962 -21.1962 -21.1911 -21.1911 -21.0837 -21.0837 -21.0751 -21.0751 -10.0495 -10.0495 -9.8923 -9.8923 -9.4393 -9.4393 -9.2800 -9.2800 -8.9772 -8.9772 -8.8857 -8.8857 -5.1649 -5.1649 -4.7666 -4.7666 -4.5821 -4.5821 -4.3154 -4.3154 -2.9449 -2.9449 -2.7204 -2.7204 -2.3954 -2.3954 -2.3093 -2.3093 -0.8403 -0.8403 -0.6281 -0.6281 0.0162 0.0162 0.1370 0.1370 0.3940 0.3940 0.6860 0.6860 5.7250 5.7250 6.2323 6.2323 7.0282 7.0282 7.2981 7.2981 7.7606 7.7606 7.9114 7.9114 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 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 = 0.0000-0.4618-0.6966 ( 15178 PWs) bands (ev): -49.3359 -49.3359 -49.3344 -49.3344 -22.2304 -22.2304 -22.2042 -22.2042 -21.5629 -21.5629 -21.5362 -21.5362 -21.3262 -21.3262 -21.3189 -21.3189 -21.1963 -21.1963 -21.1911 -21.1911 -21.0833 -21.0833 -21.0754 -21.0754 -10.0712 -10.0712 -9.8700 -9.8700 -9.4322 -9.4322 -9.2680 -9.2680 -8.9905 -8.9905 -8.8921 -8.8921 -5.1872 -5.1872 -4.7894 -4.7894 -4.5377 -4.5377 -4.3162 -4.3162 -2.9774 -2.9774 -2.7024 -2.7024 -2.3768 -2.3768 -2.3285 -2.3285 -0.7755 -0.7755 -0.6643 -0.6643 0.0016 0.0016 0.2063 0.2063 0.3974 0.3974 0.6398 0.6398 5.7918 5.7918 6.2887 6.2887 6.8019 6.8019 7.3833 7.3833 7.7383 7.7383 8.0748 8.0748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0919 0.0778 ( 15201 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2298 -22.2298 -22.2050 -22.2050 -21.5648 -21.5648 -21.5341 -21.5341 -21.3298 -21.3298 -21.3137 -21.3137 -21.2027 -21.2027 -21.1855 -21.1855 -21.0844 -21.0844 -21.0754 -21.0754 -9.9706 -9.9706 -9.8615 -9.8615 -9.4405 -9.4405 -9.3487 -9.3487 -8.9930 -8.9930 -8.9367 -8.9367 -5.1937 -5.1937 -4.8016 -4.8016 -4.5660 -4.5660 -4.3138 -4.3138 -2.8714 -2.8714 -2.7026 -2.7026 -2.4419 -2.4419 -2.3435 -2.3435 -0.8006 -0.8006 -0.4690 -0.4690 -0.0368 -0.0368 0.1809 0.1809 0.4226 0.4226 0.6705 0.6705 4.8898 4.8898 6.6074 6.6074 7.0285 7.0285 7.1777 7.1777 7.4641 7.4641 8.0486 8.0486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0919 0.3132 ( 15200 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2238 -22.2238 -22.2111 -22.2111 -21.5640 -21.5640 -21.5351 -21.5351 -21.3297 -21.3297 -21.3137 -21.3137 -21.2026 -21.2026 -21.1855 -21.1855 -21.0841 -21.0841 -21.0757 -21.0757 -9.9791 -9.9791 -9.9008 -9.9008 -9.4552 -9.4552 -9.2897 -9.2897 -9.0055 -9.0055 -8.9120 -8.9120 -5.1364 -5.1364 -4.7946 -4.7946 -4.6207 -4.6207 -4.2998 -4.2998 -2.8808 -2.8808 -2.7111 -2.7111 -2.4405 -2.4405 -2.3417 -2.3417 -0.7794 -0.7794 -0.5848 -0.5848 -0.0480 -0.0480 0.2634 0.2634 0.3763 0.3763 0.5805 0.5805 5.4175 5.4175 6.5606 6.5606 7.0012 7.0012 7.2801 7.2801 7.3566 7.3566 7.7409 7.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0919-0.3931 ( 15192 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2263 -22.2263 -22.2085 -22.2085 -21.5640 -21.5640 -21.5356 -21.5356 -21.3295 -21.3295 -21.3138 -21.3138 -21.2025 -21.2025 -21.1854 -21.1854 -21.0838 -21.0838 -21.0755 -21.0755 -10.0367 -10.0367 -9.8409 -9.8409 -9.4493 -9.4493 -9.2828 -9.2828 -9.0069 -9.0069 -8.9261 -8.9261 -5.1424 -5.1424 -4.8093 -4.8093 -4.5883 -4.5883 -4.3048 -4.3048 -2.9086 -2.9086 -2.6982 -2.6982 -2.4191 -2.4191 -2.3696 -2.3696 -0.7078 -0.7078 -0.6700 -0.6700 -0.0185 -0.0185 0.2571 0.2571 0.3615 0.3615 0.6262 0.6262 5.6620 5.6620 6.4203 6.4203 6.7857 6.7857 7.2403 7.2403 7.4078 7.4078 7.8199 7.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0919-0.1577 ( 15199 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2312 -22.2312 -22.2035 -22.2035 -21.5649 -21.5649 -21.5346 -21.5346 -21.3296 -21.3296 -21.3138 -21.3138 -21.2027 -21.2027 -21.1855 -21.1855 -21.0842 -21.0842 -21.0753 -21.0753 -10.0226 -10.0226 -9.8057 -9.8057 -9.4429 -9.4429 -9.3334 -9.3334 -8.9926 -8.9926 -8.9542 -8.9542 -5.1970 -5.1970 -4.8152 -4.8152 -4.5384 -4.5384 -4.3180 -4.3180 -2.9011 -2.9011 -2.6880 -2.6880 -2.4117 -2.4117 -2.3794 -2.3794 -0.7684 -0.7684 -0.5240 -0.5240 0.0165 0.0165 0.1730 0.1730 0.3849 0.3849 0.7250 0.7250 5.0243 5.0243 6.4933 6.4933 7.0439 7.0439 7.1653 7.1653 7.3850 7.3850 7.8983 7.8984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3228 0.1906 ( 15187 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2237 -22.2237 -22.2110 -22.2110 -21.5647 -21.5647 -21.5343 -21.5343 -21.3297 -21.3297 -21.3137 -21.3137 -21.2025 -21.2025 -21.1856 -21.1856 -21.0844 -21.0844 -21.0754 -21.0754 -10.0129 -10.0129 -9.9027 -9.9027 -9.4352 -9.4352 -9.2997 -9.2997 -8.9829 -8.9829 -8.8978 -8.8978 -5.1376 -5.1376 -4.7709 -4.7709 -4.6246 -4.6246 -4.3102 -4.3102 -2.8710 -2.8710 -2.7313 -2.7313 -2.4377 -2.4377 -2.3393 -2.3393 -0.8146 -0.8146 -0.6123 -0.6123 -0.0666 -0.0666 0.1871 0.1871 0.3780 0.3780 0.6749 0.6749 5.6470 5.6470 6.6864 6.6864 6.8330 6.8330 7.4445 7.4445 7.4860 7.4860 7.8459 7.8460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3228 0.4261 ( 15187 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2263 -22.2263 -22.2085 -22.2085 -21.5640 -21.5640 -21.5353 -21.5353 -21.3296 -21.3296 -21.3138 -21.3138 -21.2024 -21.2024 -21.1856 -21.1856 -21.0841 -21.0841 -21.0755 -21.0755 -10.0020 -10.0020 -9.9242 -9.9242 -9.4437 -9.4437 -9.2685 -9.2685 -8.9938 -8.9938 -8.8983 -8.8983 -5.1438 -5.1438 -4.7970 -4.7970 -4.5929 -4.5929 -4.3049 -4.3049 -2.9039 -2.9039 -2.7127 -2.7127 -2.4420 -2.4420 -2.3393 -2.3393 -0.7780 -0.7780 -0.6463 -0.6463 -0.0141 -0.0141 0.2835 0.2835 0.3529 0.3529 0.5670 0.5670 6.0292 6.0292 6.3153 6.3153 6.6886 6.6886 7.0468 7.0468 7.9190 7.9190 7.9798 7.9798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3228-0.2802 ( 15179 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2310 -22.2310 -22.2036 -22.2036 -21.5640 -21.5640 -21.5359 -21.5359 -21.3295 -21.3295 -21.3138 -21.3138 -21.2025 -21.2025 -21.1855 -21.1855 -21.0838 -21.0838 -21.0755 -21.0755 -10.0611 -10.0611 -9.8523 -9.8523 -9.4365 -9.4365 -9.2639 -9.2639 -8.9995 -8.9995 -8.9185 -8.9185 -5.1793 -5.1793 -4.8104 -4.8104 -4.5375 -4.5375 -4.3133 -4.3133 -2.9406 -2.9406 -2.6920 -2.6920 -2.4195 -2.4195 -2.3675 -2.3675 -0.7558 -0.7558 -0.6376 -0.6376 -0.0239 -0.0239 0.2258 0.2258 0.3923 0.3923 0.6640 0.6640 5.8282 5.8282 6.4844 6.4844 6.5280 6.5280 7.4630 7.4630 7.6461 7.6461 7.8704 7.8704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3228-0.0448 ( 15177 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2295 -22.2295 -22.2050 -22.2050 -21.5647 -21.5647 -21.5349 -21.5349 -21.3296 -21.3296 -21.3138 -21.3138 -21.2025 -21.2025 -21.1855 -21.1855 -21.0840 -21.0840 -21.0753 -21.0753 -10.0656 -10.0656 -9.8334 -9.8334 -9.4376 -9.4376 -9.2906 -9.2906 -8.9830 -8.9830 -8.9221 -8.9221 -5.1752 -5.1752 -4.7876 -4.7876 -4.5657 -4.5657 -4.3166 -4.3166 -2.9155 -2.9155 -2.7028 -2.7028 -2.4095 -2.4095 -2.3730 -2.3730 -0.8154 -0.8154 -0.5773 -0.5773 -0.0607 -0.0607 0.1220 0.1220 0.4448 0.4448 0.7320 0.7320 5.5470 5.5470 6.8048 6.8048 6.8982 6.8982 7.2057 7.2057 7.5415 7.5415 7.8491 7.8492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3698-0.1479 ( 15185 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2265 -22.2265 -22.2084 -22.2084 -21.5647 -21.5647 -21.5342 -21.5342 -21.3297 -21.3297 -21.3137 -21.3137 -21.2024 -21.2024 -21.1856 -21.1856 -21.0845 -21.0845 -21.0754 -21.0754 -10.0033 -10.0033 -9.9092 -9.9092 -9.4386 -9.4386 -9.3236 -9.3236 -8.9703 -8.9703 -8.8850 -8.8850 -5.1612 -5.1612 -4.7732 -4.7732 -4.5916 -4.5916 -4.3178 -4.3178 -2.8657 -2.8657 -2.7234 -2.7234 -2.4439 -2.4439 -2.3448 -2.3448 -0.7802 -0.7802 -0.6444 -0.6444 -0.0398 -0.0398 0.2062 0.2062 0.3384 0.3384 0.6818 0.6818 5.7112 5.7112 6.3293 6.3293 6.8396 6.8396 7.3100 7.3100 7.5864 7.5864 7.9588 7.9588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3698 0.0875 ( 15192 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2312 -22.2312 -22.2035 -22.2035 -21.5640 -21.5640 -21.5352 -21.5352 -21.3297 -21.3297 -21.3137 -21.3137 -21.2024 -21.2024 -21.1855 -21.1855 -21.0841 -21.0841 -21.0756 -21.0756 -10.0009 -10.0009 -9.9137 -9.9137 -9.4385 -9.4385 -9.3021 -9.3021 -8.9822 -8.9822 -8.8927 -8.8927 -5.1957 -5.1957 -4.7974 -4.7974 -4.5386 -4.5386 -4.3151 -4.3151 -2.9101 -2.9101 -2.6973 -2.6973 -2.4440 -2.4440 -2.3451 -2.3451 -0.7835 -0.7835 -0.5985 -0.5985 -0.0137 -0.0137 0.2285 0.2285 0.3885 0.3885 0.6158 0.6158 5.5991 5.5991 6.3227 6.3227 6.8856 6.8856 7.2624 7.2624 7.6108 7.6109 7.7815 7.7815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3698-0.6188 ( 15149 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2295 -22.2295 -22.2051 -22.2051 -21.5639 -21.5639 -21.5359 -21.5359 -21.3296 -21.3296 -21.3136 -21.3136 -21.2024 -21.2024 -21.1854 -21.1854 -21.0837 -21.0837 -21.0755 -21.0755 -10.0726 -10.0726 -9.8609 -9.8609 -9.4385 -9.4385 -9.2761 -9.2761 -8.9893 -8.9893 -8.8858 -8.8858 -5.1714 -5.1714 -4.7840 -4.7840 -4.5630 -4.5630 -4.3121 -4.3121 -2.9292 -2.9292 -2.6954 -2.6954 -2.4170 -2.4170 -2.3706 -2.3706 -0.8086 -0.8086 -0.6548 -0.6548 -0.0607 -0.0607 0.1848 0.1848 0.4484 0.4484 0.6591 0.6591 5.9938 5.9938 6.4220 6.4220 6.8869 6.8869 7.1293 7.1293 7.6446 7.6446 7.9867 7.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3698-0.3834 ( 15158 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2237 -22.2237 -22.2111 -22.2111 -21.5646 -21.5646 -21.5349 -21.5349 -21.3296 -21.3296 -21.3137 -21.3137 -21.2024 -21.2024 -21.1855 -21.1855 -21.0841 -21.0841 -21.0753 -21.0753 -10.0757 -10.0757 -9.8525 -9.8525 -9.4482 -9.4482 -9.2923 -9.2923 -8.9764 -8.9764 -8.8779 -8.8779 -5.1340 -5.1340 -4.7570 -4.7570 -4.6203 -4.6203 -4.3157 -4.3157 -2.8890 -2.8890 -2.7180 -2.7180 -2.4161 -2.4161 -2.3705 -2.3705 -0.8301 -0.8301 -0.6724 -0.6724 -0.0641 -0.0641 0.1199 0.1199 0.4199 0.4199 0.7219 0.7219 6.1634 6.1634 6.3883 6.3883 6.9066 6.9066 7.0589 7.0589 7.6719 7.6719 8.0404 8.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1389-0.0351 ( 15211 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2314 -22.2314 -22.2034 -22.2034 -21.5649 -21.5649 -21.5340 -21.5340 -21.3298 -21.3298 -21.3137 -21.3137 -21.2026 -21.2026 -21.1855 -21.1855 -21.0846 -21.0846 -21.0754 -21.0754 -9.9594 -9.9594 -9.8687 -9.8687 -9.4413 -9.4413 -9.3759 -9.3759 -8.9818 -8.9818 -8.9228 -8.9228 -5.2134 -5.2134 -4.8009 -4.8009 -4.5395 -4.5395 -4.3214 -4.3214 -2.8669 -2.8669 -2.6953 -2.6953 -2.4477 -2.4477 -2.3478 -2.3478 -0.7785 -0.7785 -0.4875 -0.4875 0.0028 0.0028 0.1669 0.1669 0.3996 0.3996 0.6768 0.6768 4.9270 4.9270 6.5289 6.5289 6.6902 6.6902 7.1289 7.1289 7.6742 7.6742 8.1733 8.1733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1389 0.2004 ( 15201 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2298 -22.2298 -22.2050 -22.2050 -21.5640 -21.5640 -21.5351 -21.5351 -21.3298 -21.3298 -21.3136 -21.3136 -21.2026 -21.2026 -21.1855 -21.1855 -21.0842 -21.0842 -21.0757 -21.0757 -9.9759 -9.9759 -9.8917 -9.8917 -9.4466 -9.4466 -9.3269 -9.3269 -9.0031 -9.0031 -8.8977 -8.8977 -5.1898 -5.1898 -4.7980 -4.7980 -4.5633 -4.5633 -4.3095 -4.3095 -2.8895 -2.8895 -2.6928 -2.6928 -2.4433 -2.4433 -2.3460 -2.3460 -0.7971 -0.7971 -0.5338 -0.5338 -0.0500 -0.0500 0.2982 0.2982 0.3699 0.3699 0.5970 0.5970 5.1495 5.1495 6.5253 6.5253 6.7767 6.7767 7.1235 7.1235 7.9156 7.9156 8.0221 8.0221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1389-0.5060 ( 15185 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2237 -22.2237 -22.2111 -22.2111 -21.5639 -21.5639 -21.5357 -21.5357 -21.3296 -21.3296 -21.3137 -21.3137 -21.2025 -21.2025 -21.1854 -21.1854 -21.0838 -21.0838 -21.0756 -21.0756 -10.0487 -10.0487 -9.8501 -9.8501 -9.4502 -9.4502 -9.2944 -9.2944 -8.9998 -8.9998 -8.8910 -8.8910 -5.1323 -5.1323 -4.7826 -4.7826 -4.6169 -4.6169 -4.3030 -4.3030 -2.8948 -2.8948 -2.7041 -2.7041 -2.4160 -2.4160 -2.3735 -2.3735 -0.7877 -0.7877 -0.6599 -0.6599 -0.0602 -0.0602 0.2093 0.2093 0.4198 0.4198 0.6343 0.6343 5.7420 5.7420 6.3469 6.3469 6.9314 6.9314 7.4295 7.4295 7.6495 7.6495 7.8395 7.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1389-0.2705 ( 15210 PWs) bands (ev): -49.3357 -49.3357 -49.3346 -49.3346 -22.2265 -22.2265 -22.2084 -22.2084 -21.5648 -21.5648 -21.5345 -21.5345 -21.3296 -21.3296 -21.3138 -21.3138 -21.2026 -21.2026 -21.1855 -21.1855 -21.0842 -21.0842 -21.0753 -21.0753 -10.0339 -10.0339 -9.8258 -9.8258 -9.4578 -9.4578 -9.3286 -9.3286 -8.9841 -8.9841 -8.9119 -8.9119 -5.1602 -5.1602 -4.7859 -4.7859 -4.5872 -4.5872 -4.3171 -4.3171 -2.8733 -2.8733 -2.7056 -2.7056 -2.4181 -2.4181 -2.3766 -2.3766 -0.7695 -0.7695 -0.6168 -0.6168 -0.0448 -0.0448 0.2503 0.2503 0.3152 0.3152 0.7117 0.7117 5.3868 5.3868 6.5088 6.5088 6.8208 6.8208 7.2265 7.2265 7.5504 7.5505 7.9099 7.9099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1839 0.1556 ( 15192 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2259 -22.2259 -22.2090 -22.2090 -21.5645 -21.5645 -21.5355 -21.5355 -21.3256 -21.3256 -21.3162 -21.3162 -21.1996 -21.1996 -21.1884 -21.1884 -21.0826 -21.0826 -21.0779 -21.0779 -10.0156 -10.0156 -9.8593 -9.8593 -9.4324 -9.4324 -9.3129 -9.3129 -9.0023 -9.0023 -8.9165 -8.9165 -5.1317 -5.1317 -4.8230 -4.8230 -4.6099 -4.6099 -4.3051 -4.3051 -2.7801 -2.7801 -2.6891 -2.6891 -2.4878 -2.4878 -2.4295 -2.4295 -0.7965 -0.7965 -0.5998 -0.5998 -0.0449 -0.0449 0.2073 0.2073 0.3544 0.3544 0.5911 0.5911 5.9667 5.9667 6.6157 6.6157 6.8945 6.8945 7.2907 7.2907 7.6838 7.6838 8.0350 8.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1839 0.3910 ( 15179 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2264 -22.2264 -22.2084 -22.2084 -21.5642 -21.5642 -21.5363 -21.5363 -21.3256 -21.3256 -21.3161 -21.3161 -21.1995 -21.1995 -21.1883 -21.1883 -21.0823 -21.0823 -21.0778 -21.0778 -10.0268 -10.0268 -9.8654 -9.8654 -9.4459 -9.4459 -9.2710 -9.2710 -9.0041 -9.0041 -8.9233 -8.9233 -5.1246 -5.1246 -4.8307 -4.8307 -4.6000 -4.6000 -4.3050 -4.3050 -2.7939 -2.7939 -2.6874 -2.6874 -2.5199 -2.5199 -2.4104 -2.4104 -0.7876 -0.7876 -0.6434 -0.6434 -0.0454 -0.0454 0.2162 0.2162 0.3819 0.3819 0.6183 0.6183 6.2208 6.2208 6.5795 6.5795 6.7189 6.7189 7.1534 7.1534 7.6513 7.6513 7.9626 7.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1839-0.3153 ( 15167 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2318 -22.2318 -22.2027 -22.2027 -21.5642 -21.5642 -21.5370 -21.5370 -21.3255 -21.3255 -21.3161 -21.3161 -21.1995 -21.1995 -21.1882 -21.1882 -21.0820 -21.0820 -21.0776 -21.0776 -10.0533 -10.0533 -9.8277 -9.8277 -9.4429 -9.4429 -9.2608 -9.2608 -8.9988 -8.9988 -8.9558 -8.9558 -5.1643 -5.1643 -4.8418 -4.8418 -4.5403 -4.5403 -4.3126 -4.3126 -2.8246 -2.8246 -2.6707 -2.6707 -2.5328 -2.5328 -2.4155 -2.4155 -0.7246 -0.7246 -0.7036 -0.7036 0.0068 0.0068 0.2129 0.2129 0.3893 0.3893 0.6989 0.6989 5.9892 5.9892 6.4788 6.4788 6.6090 6.6090 7.3166 7.3166 7.7842 7.7842 7.8602 7.8602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1839-0.0799 ( 15184 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2315 -22.2315 -22.2031 -22.2031 -21.5646 -21.5646 -21.5362 -21.5362 -21.3256 -21.3256 -21.3162 -21.3162 -21.1996 -21.1996 -21.1883 -21.1883 -21.0822 -21.0822 -21.0777 -21.0777 -10.0442 -10.0442 -9.8167 -9.8167 -9.4407 -9.4407 -9.2947 -9.2947 -8.9943 -8.9943 -8.9512 -8.9512 -5.1705 -5.1705 -4.8351 -4.8351 -4.5508 -4.5508 -4.3125 -4.3125 -2.8135 -2.8135 -2.6702 -2.6702 -2.4974 -2.4974 -2.4365 -2.4365 -0.7767 -0.7767 -0.6073 -0.6073 0.0139 0.0139 0.1519 0.1519 0.3829 0.3829 0.6865 0.6865 5.8579 5.8579 6.5074 6.5074 6.7317 6.7317 7.2073 7.2073 7.7589 7.7589 8.0252 8.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4148 0.2684 ( 15190 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2266 -22.2266 -22.2083 -22.2083 -21.5645 -21.5645 -21.5354 -21.5354 -21.3256 -21.3256 -21.3161 -21.3161 -21.1995 -21.1995 -21.1884 -21.1884 -21.0827 -21.0827 -21.0778 -21.0778 -10.0189 -10.0189 -9.8717 -9.8717 -9.4337 -9.4337 -9.3227 -9.3227 -8.9915 -8.9915 -8.8952 -8.8952 -5.1398 -5.1398 -4.8146 -4.8146 -4.5984 -4.5984 -4.3063 -4.3063 -2.7835 -2.7835 -2.6952 -2.6952 -2.4949 -2.4949 -2.4296 -2.4296 -0.7774 -0.7774 -0.6279 -0.6279 -0.0536 -0.0536 0.2241 0.2241 0.3624 0.3624 0.5649 0.5649 6.2818 6.2818 6.5029 6.5029 6.6607 6.6607 7.3627 7.3627 7.4135 7.4135 8.0995 8.0997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4148 0.5039 ( 15180 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2320 -22.2320 -22.2027 -22.2027 -21.5641 -21.5641 -21.5364 -21.5364 -21.3257 -21.3257 -21.3160 -21.3160 -21.1995 -21.1995 -21.1883 -21.1883 -21.0823 -21.0823 -21.0778 -21.0778 -10.0167 -10.0167 -9.8721 -9.8721 -9.4421 -9.4421 -9.2956 -9.2956 -8.9910 -8.9910 -8.9183 -8.9183 -5.1779 -5.1779 -4.8302 -4.8302 -4.5414 -4.5414 -4.3101 -4.3101 -2.8182 -2.8182 -2.6703 -2.6703 -2.5290 -2.5290 -2.4150 -2.4150 -0.7368 -0.7368 -0.6456 -0.6456 -0.0005 -0.0005 0.2542 0.2542 0.3676 0.3676 0.5773 0.5773 6.2473 6.2473 6.3359 6.3359 6.5022 6.5022 7.2677 7.2677 7.3818 7.3818 8.2232 8.2232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4148-0.2025 ( 15183 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2315 -22.2315 -22.2031 -22.2031 -21.5641 -21.5641 -21.5371 -21.5371 -21.3256 -21.3256 -21.3160 -21.3160 -21.1995 -21.1995 -21.1883 -21.1883 -21.0820 -21.0820 -21.0776 -21.0776 -10.0671 -10.0671 -9.8385 -9.8385 -9.4416 -9.4416 -9.2670 -9.2670 -8.9900 -8.9900 -8.9259 -8.9259 -5.1677 -5.1677 -4.8176 -4.8176 -4.5484 -4.5484 -4.3135 -4.3135 -2.8380 -2.8380 -2.6743 -2.6743 -2.5220 -2.5220 -2.4213 -2.4213 -0.7797 -0.7797 -0.6751 -0.6751 -0.0533 -0.0533 0.1634 0.1634 0.4620 0.4620 0.7060 0.7060 6.3318 6.3318 6.4127 6.4127 6.6085 6.6085 7.1260 7.1260 7.8993 7.8993 8.1521 8.1522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4148 0.0330 ( 15169 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2257 -22.2257 -22.2090 -22.2090 -21.5645 -21.5645 -21.5361 -21.5361 -21.3256 -21.3256 -21.3161 -21.3161 -21.1994 -21.1994 -21.1884 -21.1884 -21.0823 -21.0823 -21.0776 -21.0776 -10.0703 -10.0703 -9.8341 -9.8341 -9.4455 -9.4455 -9.2860 -9.2860 -8.9888 -8.9888 -8.9030 -8.9030 -5.1283 -5.1283 -4.8005 -4.8005 -4.6073 -4.6073 -4.3108 -4.3108 -2.8047 -2.8047 -2.6974 -2.6974 -2.4827 -2.4827 -2.4410 -2.4410 -0.8257 -0.8257 -0.6521 -0.6521 -0.0844 -0.0844 0.1086 0.1086 0.4702 0.4702 0.6828 0.6828 6.4553 6.4553 6.4868 6.4868 6.8105 6.8105 7.4225 7.4225 7.5890 7.5890 7.8320 7.8321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2779-0.0702 ( 15167 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2323 -22.2323 -22.2027 -22.2027 -21.5645 -21.5645 -21.5353 -21.5353 -21.3255 -21.3255 -21.3161 -21.3161 -21.1993 -21.1993 -21.1883 -21.1883 -21.0828 -21.0828 -21.0779 -21.0779 -9.9924 -9.9924 -9.8571 -9.8571 -9.4419 -9.4419 -9.3777 -9.3777 -8.9748 -8.9748 -8.8963 -8.8963 -5.2009 -5.2009 -4.8142 -4.8142 -4.5409 -4.5409 -4.3114 -4.3114 -2.7862 -2.7862 -2.6716 -2.6716 -2.4999 -2.4999 -2.4343 -2.4343 -0.7126 -0.7126 -0.6234 -0.6234 0.0140 0.0140 0.1506 0.1506 0.4089 0.4089 0.5402 0.5402 5.9518 5.9518 6.1971 6.1971 6.8359 6.8359 7.0989 7.0989 7.6271 7.6271 7.7451 7.7451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2779 0.1653 ( 15193 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2318 -22.2318 -22.2031 -22.2031 -21.5641 -21.5641 -21.5363 -21.5363 -21.3256 -21.3256 -21.3160 -21.3160 -21.1994 -21.1994 -21.1883 -21.1883 -21.0824 -21.0824 -21.0779 -21.0779 -10.0138 -10.0138 -9.8674 -9.8674 -9.4479 -9.4479 -9.3307 -9.3307 -8.9842 -8.9842 -8.8896 -8.8896 -5.1901 -5.1901 -4.8091 -4.8091 -4.5477 -4.5477 -4.3095 -4.3095 -2.8091 -2.8091 -2.6693 -2.6693 -2.5179 -2.5179 -2.4165 -2.4165 -0.7768 -0.7768 -0.6340 -0.6340 -0.0593 -0.0593 0.2425 0.2425 0.4039 0.4039 0.5955 0.5955 5.8837 5.8837 6.2958 6.2958 6.8984 6.8984 7.4151 7.4151 7.5218 7.5218 7.8256 7.8257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2779-0.5410 ( 15168 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2258 -22.2258 -22.2090 -22.2090 -21.5640 -21.5640 -21.5369 -21.5369 -21.3255 -21.3255 -21.3160 -21.3160 -21.1993 -21.1993 -21.1884 -21.1884 -21.0821 -21.0821 -21.0777 -21.0777 -10.0705 -10.0705 -9.8510 -9.8510 -9.4480 -9.4480 -9.2899 -9.2899 -8.9852 -8.9852 -8.8780 -8.8780 -5.1337 -5.1337 -4.7880 -4.7880 -4.6014 -4.6014 -4.3120 -4.3120 -2.8069 -2.8069 -2.6967 -2.6967 -2.5037 -2.5037 -2.4232 -2.4232 -0.8371 -0.8371 -0.7241 -0.7241 -0.0721 -0.0721 0.0910 0.0910 0.5408 0.5408 0.6882 0.6882 6.0530 6.0530 6.3737 6.3737 7.3265 7.3265 7.6557 7.6557 7.8460 7.8461 8.0022 8.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2779-0.3056 ( 15184 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2267 -22.2267 -22.2082 -22.2082 -21.5645 -21.5645 -21.5359 -21.5359 -21.3255 -21.3255 -21.3162 -21.3162 -21.1993 -21.1993 -21.1884 -21.1884 -21.0825 -21.0825 -21.0777 -21.0777 -10.0552 -10.0552 -9.8346 -9.8346 -9.4551 -9.4551 -9.3234 -9.3234 -8.9797 -8.9797 -8.8812 -8.8812 -5.1471 -5.1471 -4.7932 -4.7932 -4.5915 -4.5915 -4.3140 -4.3140 -2.7803 -2.7803 -2.7031 -2.7031 -2.4823 -2.4823 -2.4444 -2.4444 -0.7925 -0.7925 -0.6990 -0.6990 -0.0776 -0.0776 0.1515 0.1515 0.4366 0.4366 0.6725 0.6725 6.0588 6.0588 6.3515 6.3515 7.1372 7.1372 7.4420 7.4420 7.5840 7.5840 8.0140 8.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0470 0.0427 ( 15189 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2318 -22.2318 -22.2031 -22.2031 -21.5645 -21.5645 -21.5354 -21.5354 -21.3256 -21.3256 -21.3162 -21.3162 -21.1994 -21.1994 -21.1883 -21.1883 -21.0827 -21.0827 -21.0779 -21.0779 -9.9890 -9.9890 -9.8439 -9.8439 -9.4405 -9.4405 -9.3707 -9.3707 -8.9918 -8.9918 -8.9096 -8.9096 -5.1934 -5.1934 -4.8252 -4.8252 -4.5503 -4.5503 -4.3096 -4.3096 -2.7842 -2.7842 -2.6647 -2.6647 -2.4939 -2.4939 -2.4326 -2.4326 -0.7577 -0.7577 -0.5661 -0.5661 0.0002 0.0002 0.2032 0.2032 0.3626 0.3626 0.5556 0.5556 5.7294 5.7294 6.3858 6.3858 6.6628 6.6628 6.9490 6.9490 7.7961 7.7961 8.2532 8.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0470 0.2781 ( 15177 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2260 -22.2260 -22.2089 -22.2089 -21.5641 -21.5641 -21.5362 -21.5362 -21.3256 -21.3256 -21.3161 -21.3161 -21.1994 -21.1994 -21.1883 -21.1883 -21.0824 -21.0824 -21.0778 -21.0778 -10.0242 -10.0242 -9.8602 -9.8602 -9.4535 -9.4535 -9.3067 -9.3067 -8.9987 -8.9987 -8.8907 -8.8907 -5.1375 -5.1375 -4.8115 -4.8115 -4.6044 -4.6044 -4.3037 -4.3037 -2.7828 -2.7828 -2.6884 -2.6884 -2.5089 -2.5089 -2.4122 -2.4122 -0.8215 -0.8215 -0.6437 -0.6437 -0.0792 -0.0792 0.1973 0.1973 0.4375 0.4375 0.6063 0.6063 5.8456 5.8456 6.5249 6.5249 7.0871 7.0871 7.2467 7.2467 7.6563 7.6563 8.1815 8.1815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0470-0.4282 ( 15177 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2265 -22.2265 -22.2083 -22.2083 -21.5641 -21.5641 -21.5368 -21.5368 -21.3255 -21.3255 -21.3161 -21.3161 -21.1994 -21.1994 -21.1883 -21.1883 -21.0821 -21.0821 -21.0776 -21.0776 -10.0573 -10.0573 -9.8398 -9.8398 -9.4500 -9.4500 -9.2858 -9.2858 -8.9920 -8.9920 -8.9071 -8.9071 -5.1322 -5.1322 -4.8099 -4.8099 -4.5936 -4.5936 -4.3111 -4.3111 -2.7895 -2.7895 -2.6973 -2.6973 -2.5144 -2.5144 -2.4181 -2.4181 -0.7900 -0.7900 -0.7223 -0.7223 -0.0754 -0.0754 0.1486 0.1486 0.4766 0.4766 0.7009 0.7009 6.1067 6.1067 6.3830 6.3830 7.0975 7.0975 7.2119 7.2119 7.7315 7.7315 8.0939 8.0940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0470-0.1927 ( 15198 PWs) bands (ev): -49.3354 -49.3354 -49.3349 -49.3349 -22.2321 -22.2321 -22.2027 -22.2027 -21.5646 -21.5646 -21.5360 -21.5360 -21.3255 -21.3255 -21.3162 -21.3162 -21.1994 -21.1994 -21.1883 -21.1883 -21.0824 -21.0824 -21.0777 -21.0777 -10.0282 -10.0282 -9.8167 -9.8167 -9.4497 -9.4497 -9.3370 -9.3370 -8.9837 -8.9837 -8.9282 -8.9282 -5.1882 -5.1882 -4.8239 -4.8239 -4.5398 -4.5398 -4.3158 -4.3158 -2.7926 -2.7926 -2.6729 -2.6729 -2.4966 -2.4966 -2.4401 -2.4401 -0.7412 -0.7412 -0.6434 -0.6434 -0.0165 -0.0165 0.2527 0.2527 0.3203 0.3203 0.6671 0.6671 5.8140 5.8140 6.4840 6.4840 6.7006 6.7006 6.9470 6.9470 7.5827 7.5827 8.1655 8.1655 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 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 1.1021 ev ! total energy = -400.62457079 Ry Harris-Foulkes estimate = -400.62457079 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -341.89839254 Ry hartree contribution = 190.66116648 Ry xc contribution = -98.14362832 Ry ewald contribution = -151.24371641 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaH4IO2.save init_run : 5.10s CPU 5.27s WALL ( 1 calls) electrons : 193.42s CPU 195.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.34s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 168.44s CPU 170.21s WALL ( 13 calls) sum_band : 23.82s CPU 24.13s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.13s WALL ( 14 calls) newd : 0.87s CPU 0.90s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.48s WALL ( 1134 calls) cegterg : 164.57s CPU 166.11s WALL ( 546 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.67s WALL ( 546 calls) addusdens : 0.66s CPU 0.67s WALL ( 13 calls) Called by *egterg: h_psi : 106.28s CPU 107.75s WALL ( 2418 calls) s_psi : 4.16s CPU 3.99s WALL ( 2418 calls) g_psi : 0.19s CPU 0.18s WALL ( 1830 calls) cdiaghg : 39.96s CPU 40.00s WALL ( 2376 calls) cegterg:over : 6.32s CPU 6.41s WALL ( 1830 calls) cegterg:upda : 4.76s CPU 4.89s WALL ( 1830 calls) cegterg:last : 1.57s CPU 1.63s WALL ( 546 calls) cdiaghg:chol : 1.48s CPU 1.62s WALL ( 2376 calls) cdiaghg:inve : 1.22s CPU 1.08s WALL ( 2376 calls) cdiaghg:para : 2.41s CPU 2.36s WALL ( 4752 calls) Called by h_psi: h_psi:vloc : 96.92s CPU 98.24s WALL ( 2418 calls) h_psi:vnl : 9.03s CPU 9.20s WALL ( 2418 calls) add_vuspsi : 4.25s CPU 4.28s WALL ( 2418 calls) General routines calbec : 6.56s CPU 6.69s WALL ( 2964 calls) fft : 0.37s CPU 0.35s WALL ( 418 calls) ffts : 0.05s CPU 0.05s WALL ( 108 calls) fftw : 109.59s CPU 111.28s WALL ( 528684 calls) interpolate : 0.15s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 71.58s CPU 72.60s WALL ( 529210 calls) PWSCF : 3m30.32s CPU 3m37.00s WALL This run was terminated on: 23: 9:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=