Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:14:19 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 15 3256 3188 469 Max 57 57 16 3262 3213 476 Sum 2051 2023 571 117357 115213 17031 bravais-lattice index = 14 lattice parameter (alat) = 9.1217 a.u. unit-cell volume = 1192.1845 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 9.121707 celldm(2)= 1.033354 celldm(3)= 1.653408 celldm(4)= 0.118751 celldm(5)= 0.081591 celldm(6)= 0.375901 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.388439 0.957568 0.000000 ) a(3) = ( 0.134903 0.157159 1.640384 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.405651 -0.043374 ) b(2) = ( 0.000000 1.044313 -0.100052 ) b(3) = ( 0.000000 0.000000 0.609613 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2032044), wk = 0.0266667 k( 3) = ( 0.0000000 0.2088625 -0.0200104), wk = 0.0266667 k( 4) = ( 0.0000000 0.2088625 0.1831941), wk = 0.0266667 k( 5) = ( 0.0000000 0.2088625 -0.2232148), wk = 0.0266667 k( 6) = ( 0.0000000 0.4177250 -0.0400207), wk = 0.0266667 k( 7) = ( 0.0000000 0.4177250 0.1631837), wk = 0.0266667 k( 8) = ( 0.0000000 0.4177250 -0.2432252), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0811303 -0.0086749), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0811303 0.1945296), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0811303 -0.2118793), wk = 0.0266667 k( 12) = ( 0.2000000 0.1277322 -0.0286852), wk = 0.0266667 k( 13) = ( 0.2000000 0.1277322 0.1745192), wk = 0.0266667 k( 14) = ( 0.2000000 0.1277322 -0.2318897), wk = 0.0266667 k( 15) = ( 0.2000000 0.3365947 -0.0486956), wk = 0.0266667 k( 16) = ( 0.2000000 0.3365947 0.1545088), wk = 0.0266667 k( 17) = ( 0.2000000 0.3365947 -0.2519000), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4988553 0.0313458), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4988553 0.2345503), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4988553 -0.1718586), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2899928 0.0113355), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2899928 0.2145399), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2899928 -0.1918690), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1622605 -0.0173498), wk = 0.0266667 k( 25) = ( 0.4000000 -0.1622605 0.1858547), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1622605 -0.2205542), wk = 0.0266667 k( 27) = ( 0.4000000 0.0466020 -0.0373601), wk = 0.0266667 k( 28) = ( 0.4000000 0.0466020 0.1658443), wk = 0.0266667 k( 29) = ( 0.4000000 0.0466020 -0.2405646), wk = 0.0266667 k( 30) = ( 0.4000000 0.2554645 -0.0573705), wk = 0.0266667 k( 31) = ( 0.4000000 0.2554645 0.1458340), wk = 0.0266667 k( 32) = ( 0.4000000 0.2554645 -0.2605749), wk = 0.0266667 k( 33) = ( 0.4000000 -0.5799855 0.0226709), wk = 0.0266667 k( 34) = ( 0.4000000 -0.5799855 0.2258754), wk = 0.0266667 k( 35) = ( 0.4000000 -0.5799855 -0.1805335), wk = 0.0266667 k( 36) = ( 0.4000000 -0.3711230 0.0026606), wk = 0.0266667 k( 37) = ( 0.4000000 -0.3711230 0.2058650), wk = 0.0266667 k( 38) = ( 0.4000000 -0.3711230 -0.2005439), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 117357 G-vectors FFT dimensions: ( 54, 60, 90) Smooth grid: 115213 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 814, 100) NL pseudopotentials 1.29 Mb ( 407, 208) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3257) G-vector shells 0.02 Mb ( 3204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.97 Mb ( 814, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.63 Mb ( 208, 2, 100) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.98049, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 91.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 28.1 secs total energy = -561.62603211 Ry Harris-Foulkes estimate = -565.08785862 Ry estimated scf accuracy < 4.49387971 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 3.8 total cpu time spent up to now is 54.3 secs total energy = -558.20201184 Ry Harris-Foulkes estimate = -569.09551006 Ry estimated scf accuracy < 40.24509781 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 4.2 total cpu time spent up to now is 78.7 secs total energy = -562.54098751 Ry Harris-Foulkes estimate = -565.96784354 Ry estimated scf accuracy < 18.61965401 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 5.6 total cpu time spent up to now is 97.4 secs total energy = -563.93753809 Ry Harris-Foulkes estimate = -564.02637969 Ry estimated scf accuracy < 0.63042367 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 5.3 total cpu time spent up to now is 123.7 secs total energy = -564.08953291 Ry Harris-Foulkes estimate = -564.11445639 Ry estimated scf accuracy < 0.18002107 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 1.2 total cpu time spent up to now is 138.0 secs total energy = -564.07947477 Ry Harris-Foulkes estimate = -564.09884049 Ry estimated scf accuracy < 0.15090442 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 152.1 secs total energy = -564.07440231 Ry Harris-Foulkes estimate = -564.08828833 Ry estimated scf accuracy < 0.10174127 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.1 total cpu time spent up to now is 166.3 secs total energy = -564.07454826 Ry Harris-Foulkes estimate = -564.08193246 Ry estimated scf accuracy < 0.05876248 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-05, avg # of iterations = 5.4 total cpu time spent up to now is 184.6 secs total energy = -564.07421984 Ry Harris-Foulkes estimate = -564.07930911 Ry estimated scf accuracy < 0.03698218 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 1.7 total cpu time spent up to now is 199.3 secs total energy = -564.06924118 Ry Harris-Foulkes estimate = -564.07587804 Ry estimated scf accuracy < 0.02307234 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 3.0 total cpu time spent up to now is 216.9 secs total energy = -564.07141457 Ry Harris-Foulkes estimate = -564.07239300 Ry estimated scf accuracy < 0.00466888 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 6.2 total cpu time spent up to now is 239.1 secs total energy = -564.07141975 Ry Harris-Foulkes estimate = -564.07239257 Ry estimated scf accuracy < 0.00231036 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 5.0 total cpu time spent up to now is 264.5 secs total energy = -564.06979836 Ry Harris-Foulkes estimate = -564.07475704 Ry estimated scf accuracy < 0.02239628 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 3.9 total cpu time spent up to now is 283.5 secs total energy = -564.07205860 Ry Harris-Foulkes estimate = -564.07218194 Ry estimated scf accuracy < 0.00041234 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 2.7 total cpu time spent up to now is 299.5 secs total energy = -564.07210672 Ry Harris-Foulkes estimate = -564.07212851 Ry estimated scf accuracy < 0.00007579 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-08, avg # of iterations = 3.4 total cpu time spent up to now is 320.7 secs total energy = -564.07213209 Ry Harris-Foulkes estimate = -564.07213858 Ry estimated scf accuracy < 0.00002240 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.3 total cpu time spent up to now is 335.1 secs total energy = -564.07213380 Ry Harris-Foulkes estimate = -564.07213689 Ry estimated scf accuracy < 0.00001583 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.1 total cpu time spent up to now is 349.3 secs total energy = -564.07213429 Ry Harris-Foulkes estimate = -564.07213613 Ry estimated scf accuracy < 0.00000853 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 363.4 secs total energy = -564.07213499 Ry Harris-Foulkes estimate = -564.07213560 Ry estimated scf accuracy < 0.00000261 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 381.2 secs total energy = -564.07213547 Ry Harris-Foulkes estimate = -564.07213556 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 3.2 total cpu time spent up to now is 400.6 secs total energy = -564.07213554 Ry Harris-Foulkes estimate = -564.07213562 Ry estimated scf accuracy < 0.00000035 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 1.0 total cpu time spent up to now is 414.7 secs total energy = -564.07213557 Ry Harris-Foulkes estimate = -564.07213558 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 433.6 secs total energy = -564.07213557 Ry Harris-Foulkes estimate = -564.07213559 Ry estimated scf accuracy < 0.00000008 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 448.7 secs total energy = -564.07213558 Ry Harris-Foulkes estimate = -564.07213558 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 463.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14397 PWs) bands (ev): -74.1734 -74.1734 -43.9573 -43.9573 -42.8560 -42.8560 -42.5697 -42.5697 -23.6669 -23.6669 -18.4084 -18.4084 -18.2021 -18.2021 -14.9042 -14.9042 -14.7069 -14.7069 -14.6870 -14.6870 -14.6258 -14.6258 -14.5463 -14.5463 -14.4830 -14.4830 -7.3876 -7.3876 -7.1539 -7.1539 -7.1001 -7.1001 -6.7650 -6.7650 -6.0087 -6.0087 -3.1009 -3.1009 -2.9326 -2.9326 -2.7189 -2.7189 -2.2920 -2.2920 -2.2154 -2.2154 -1.8313 -1.8313 -0.3380 -0.3380 0.1958 0.1958 0.4110 0.4110 0.7729 0.7729 1.1277 1.1277 1.1287 1.1287 1.5725 1.5725 1.7892 1.7892 1.8995 1.8995 1.9742 1.9742 1.9747 1.9747 2.1021 2.1021 2.4076 2.4076 2.6482 2.6482 2.8873 2.8873 2.9453 2.9453 4.7665 4.7665 4.9455 4.9455 5.2036 5.2036 6.2493 6.2493 7.0050 7.0050 7.3656 7.3656 8.4462 8.4462 10.4136 10.4136 10.6473 10.6473 11.3504 11.3504 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2032 ( 14400 PWs) bands (ev): -74.1735 -74.1735 -43.9573 -43.9573 -42.8560 -42.8560 -42.5697 -42.5697 -23.6669 -23.6669 -18.4048 -18.4048 -18.2068 -18.2068 -14.8890 -14.8890 -14.7067 -14.7067 -14.6888 -14.6888 -14.6330 -14.6330 -14.5373 -14.5373 -14.4978 -14.4978 -7.4117 -7.4117 -7.1935 -7.1935 -7.1024 -7.1024 -6.5916 -6.5916 -6.1286 -6.1286 -3.0844 -3.0844 -2.9628 -2.9628 -2.7072 -2.7072 -2.3061 -2.3061 -2.1350 -2.1350 -1.9022 -1.9022 -0.3191 -0.3191 0.2798 0.2798 0.5127 0.5127 0.7245 0.7245 1.0898 1.0898 1.1798 1.1798 1.5276 1.5276 1.6703 1.6703 1.8333 1.8333 1.9137 1.9137 2.0447 2.0447 2.1884 2.1884 2.3398 2.3398 2.5793 2.5793 2.8600 2.8600 3.0023 3.0023 4.7713 4.7713 4.9484 4.9484 5.2151 5.2151 6.2710 6.2710 7.0185 7.0185 7.6880 7.6880 8.2573 8.2573 10.4553 10.4553 10.7458 10.7458 10.9240 10.9240 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.0200 ( 14381 PWs) bands (ev): -74.1728 -74.1728 -43.9573 -43.9573 -42.8560 -42.8560 -42.5697 -42.5697 -23.6663 -23.6663 -18.3699 -18.3699 -18.2019 -18.2019 -14.9328 -14.9328 -14.7587 -14.7587 -14.7094 -14.7094 -14.6324 -14.6324 -14.5421 -14.5421 -14.4916 -14.4916 -7.3819 -7.3819 -7.1440 -7.1440 -7.1098 -7.1098 -6.5732 -6.5732 -6.0086 -6.0086 -3.1299 -3.1299 -2.9107 -2.9107 -2.6317 -2.6317 -2.4713 -2.4713 -1.9587 -1.9587 -1.8114 -1.8114 -0.3555 -0.3555 0.2357 0.2357 0.4476 0.4476 0.8390 0.8390 1.0484 1.0484 1.1878 1.1878 1.4427 1.4427 1.5156 1.5156 1.7232 1.7232 1.8421 1.8421 2.0237 2.0237 2.2597 2.2597 2.3818 2.3818 2.5530 2.5530 2.6878 2.6878 2.8694 2.8694 4.9007 4.9007 4.9954 4.9954 5.1655 5.1655 6.1274 6.1274 6.9900 6.9900 7.7260 7.7260 8.6903 8.6903 10.6404 10.6404 10.8827 10.8827 11.1914 11.1914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0098 0.0098 0.0000 0.0000 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 0.2089 0.1832 ( 14387 PWs) bands (ev): -74.1731 -74.1731 -43.9573 -43.9573 -42.8561 -42.8561 -42.5696 -42.5696 -23.6662 -23.6662 -18.3674 -18.3674 -18.2051 -18.2051 -14.9278 -14.9278 -14.7577 -14.7577 -14.7095 -14.7095 -14.6343 -14.6343 -14.5344 -14.5344 -14.5026 -14.5026 -7.3864 -7.3864 -7.1571 -7.1571 -7.1107 -7.1107 -6.4971 -6.4971 -6.0741 -6.0741 -3.1300 -3.1300 -2.9027 -2.9027 -2.6303 -2.6303 -2.4535 -2.4535 -1.9367 -1.9367 -1.8725 -1.8725 -0.3517 -0.3517 0.3175 0.3175 0.4992 0.4992 0.8808 0.8808 1.0199 1.0199 1.1295 1.1295 1.3619 1.3619 1.4852 1.4852 1.7407 1.7407 1.7850 1.7850 2.0859 2.0859 2.2308 2.2308 2.4157 2.4157 2.5122 2.5122 2.6648 2.6648 2.9104 2.9104 4.9054 4.9054 4.9981 4.9981 5.1622 5.1622 6.1134 6.1134 6.9922 6.9922 7.9617 7.9617 8.5638 8.5638 10.6473 10.6473 10.8343 10.8343 11.1297 11.1297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0124 0.0124 0.0000 0.0000 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 0.2089-0.2232 ( 14408 PWs) bands (ev): -74.1737 -74.1737 -43.9573 -43.9573 -42.8561 -42.8561 -42.5697 -42.5697 -23.6662 -23.6662 -18.3642 -18.3642 -18.2089 -18.2089 -14.9185 -14.9185 -14.7555 -14.7555 -14.7125 -14.7125 -14.6416 -14.6416 -14.5335 -14.5335 -14.5045 -14.5045 -7.3888 -7.3888 -7.1616 -7.1616 -7.1097 -7.1097 -6.4647 -6.4647 -6.1034 -6.1034 -3.1147 -3.1147 -2.9313 -2.9313 -2.6402 -2.6402 -2.4575 -2.4575 -1.9494 -1.9494 -1.8082 -1.8082 -0.3391 -0.3391 0.2941 0.2941 0.5095 0.5095 0.8354 0.8354 1.0364 1.0364 1.1300 1.1300 1.4367 1.4367 1.4770 1.4770 1.6611 1.6611 1.7712 1.7712 2.1488 2.1488 2.2325 2.2325 2.3789 2.3789 2.4990 2.4990 2.6869 2.6869 2.8785 2.8785 4.8998 4.8998 5.0008 5.0008 5.1699 5.1699 6.1042 6.1042 7.0058 7.0058 8.0397 8.0397 8.5334 8.5334 10.6477 10.6477 10.8984 10.8984 11.0677 11.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0071 0.0071 0.0000 0.0000 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 0.4177-0.0400 ( 14363 PWs) bands (ev): -74.1722 -74.1722 -43.9573 -43.9573 -42.8560 -42.8560 -42.5696 -42.5696 -23.6652 -23.6652 -18.2879 -18.2879 -18.2194 -18.2194 -15.0230 -15.0230 -14.7916 -14.7916 -14.7269 -14.7269 -14.6670 -14.6670 -14.5327 -14.5327 -14.5086 -14.5086 -7.3739 -7.3739 -7.1334 -7.1334 -7.0895 -7.0895 -6.3172 -6.3172 -5.9715 -5.9715 -3.1726 -3.1726 -2.8450 -2.8450 -2.6301 -2.6301 -2.4733 -2.4733 -1.7528 -1.7528 -1.6984 -1.6984 -0.4068 -0.4068 0.3173 0.3173 0.5366 0.5366 0.6738 0.6738 1.0078 1.0078 1.2183 1.2183 1.2327 1.2327 1.3632 1.3632 1.4677 1.4677 1.5761 1.5761 2.0936 2.0936 2.2194 2.2194 2.3209 2.3209 2.4985 2.4985 2.5930 2.5930 2.7850 2.7850 4.9832 4.9832 5.0769 5.0769 5.1231 5.1231 5.9068 5.9068 7.0550 7.0550 8.3955 8.3955 8.9848 8.9848 10.8901 10.8901 10.9650 10.9650 11.1928 11.1928 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 0.9998 0.9998 0.8686 0.8686 0.1823 0.1823 0.0000 0.0000 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 0.4177 0.1632 ( 14386 PWs) bands (ev): -74.1730 -74.1730 -43.9573 -43.9573 -42.8561 -42.8561 -42.5697 -42.5697 -23.6652 -23.6652 -18.2878 -18.2878 -18.2195 -18.2195 -15.0306 -15.0306 -14.7832 -14.7832 -14.7341 -14.7341 -14.6594 -14.6594 -14.5292 -14.5292 -14.5128 -14.5128 -7.3765 -7.3765 -7.1389 -7.1389 -7.0899 -7.0899 -6.2726 -6.2726 -6.0110 -6.0110 -3.1746 -3.1746 -2.8156 -2.8156 -2.6251 -2.6251 -2.5030 -2.5030 -1.7669 -1.7669 -1.6990 -1.6990 -0.4085 -0.4085 0.3694 0.3694 0.5721 0.5721 0.7001 0.7001 0.9584 0.9584 1.1692 1.1692 1.2366 1.2366 1.3433 1.3433 1.4800 1.4800 1.5660 1.5660 2.0548 2.0548 2.1995 2.1995 2.3792 2.3792 2.4431 2.4431 2.6349 2.6349 2.8053 2.8053 4.9863 4.9863 5.0736 5.0736 5.1261 5.1261 5.8960 5.8960 7.0442 7.0442 8.5336 8.5336 8.9090 8.9090 10.8438 10.8438 10.9694 10.9694 11.2060 11.2060 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 0.9998 0.9998 0.8940 0.8940 0.1513 0.1513 0.0000 0.0000 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 0.4177-0.2432 ( 14395 PWs) bands (ev): -74.1733 -74.1733 -43.9573 -43.9573 -42.8561 -42.8561 -42.5697 -42.5697 -23.6652 -23.6652 -18.2800 -18.2800 -18.2277 -18.2277 -15.0250 -15.0250 -14.7794 -14.7794 -14.7353 -14.7353 -14.6667 -14.6667 -14.5261 -14.5261 -14.5166 -14.5166 -7.3743 -7.3743 -7.1344 -7.1344 -7.0912 -7.0912 -6.2806 -6.2806 -6.0104 -6.0104 -3.1673 -3.1673 -2.8240 -2.8240 -2.6366 -2.6366 -2.5100 -2.5100 -1.7491 -1.7491 -1.6765 -1.6765 -0.4035 -0.4035 0.3045 0.3045 0.5872 0.5872 0.7413 0.7413 1.0174 1.0174 1.1302 1.1302 1.2538 1.2538 1.3336 1.3336 1.4369 1.4369 1.5358 1.5358 2.1280 2.1280 2.2017 2.2017 2.3185 2.3185 2.4844 2.4844 2.6163 2.6163 2.7744 2.7744 4.9844 4.9844 5.0810 5.0810 5.1278 5.1278 5.9091 5.9091 7.0509 7.0509 8.5365 8.5365 8.9287 8.9287 10.8164 10.8164 10.9913 10.9913 11.1526 11.1527 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 0.9998 0.9998 0.8307 0.8307 0.1362 0.1362 0.0000 0.0000 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 = 0.2000-0.0811-0.0087 ( 14414 PWs) bands (ev): -74.1739 -74.1739 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6661 -23.6661 -18.3640 -18.3640 -18.1965 -18.1965 -14.9391 -14.9391 -14.7519 -14.7519 -14.6967 -14.6967 -14.6494 -14.6494 -14.5510 -14.5510 -14.5048 -14.5048 -7.3827 -7.3827 -7.1418 -7.1418 -7.1156 -7.1156 -6.5171 -6.5171 -6.0442 -6.0442 -3.0441 -3.0441 -2.9789 -2.9789 -2.6644 -2.6644 -2.4815 -2.4815 -1.9559 -1.9559 -1.8182 -1.8182 -0.2137 -0.2137 0.1235 0.1235 0.4569 0.4569 0.8398 0.8398 0.9232 0.9232 1.2397 1.2397 1.4853 1.4853 1.5553 1.5553 1.7589 1.7589 1.8327 1.8327 2.0858 2.0858 2.2046 2.2046 2.3904 2.3904 2.4899 2.4899 2.6836 2.6836 2.8642 2.8642 4.9269 4.9269 4.9898 4.9898 5.1314 5.1314 6.1475 6.1475 6.8617 6.8617 7.7656 7.7656 8.8078 8.8078 10.5881 10.5881 10.8838 10.8838 11.2380 11.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1074 0.1074 0.0000 0.0000 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 = 0.2000-0.0811 0.1945 ( 14396 PWs) bands (ev): -74.1733 -74.1733 -43.9573 -43.9573 -42.8561 -42.8561 -42.5697 -42.5697 -23.6661 -23.6661 -18.3601 -18.3601 -18.2012 -18.2012 -14.9329 -14.9329 -14.7508 -14.7508 -14.6950 -14.6950 -14.6515 -14.6515 -14.5399 -14.5399 -14.5220 -14.5220 -7.3877 -7.3877 -7.1565 -7.1565 -7.1151 -7.1151 -6.4205 -6.4205 -6.1304 -6.1304 -3.0339 -3.0339 -2.9801 -2.9801 -2.6543 -2.6543 -2.4734 -2.4734 -1.9383 -1.9383 -1.8690 -1.8690 -0.2028 -0.2028 0.1914 0.1914 0.5111 0.5111 0.8459 0.8459 0.8861 0.8861 1.2007 1.2007 1.4070 1.4070 1.5571 1.5571 1.7306 1.7306 1.8501 1.8501 2.0965 2.0965 2.2227 2.2227 2.3980 2.3980 2.4447 2.4447 2.6478 2.6478 2.9169 2.9169 4.9358 4.9358 4.9927 4.9927 5.1234 5.1234 6.1428 6.1428 6.8295 6.8295 8.0828 8.0828 8.6455 8.6455 10.6582 10.6582 10.8555 10.8555 11.1187 11.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1781 0.1781 0.0000 0.0000 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 = 0.2000-0.0811-0.2119 ( 14409 PWs) bands (ev): -74.1738 -74.1738 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6661 -23.6661 -18.3587 -18.3587 -18.2029 -18.2029 -14.9254 -14.9254 -14.7532 -14.7532 -14.6948 -14.6948 -14.6573 -14.6573 -14.5536 -14.5536 -14.5078 -14.5078 -7.3861 -7.3861 -7.1534 -7.1534 -7.1118 -7.1118 -6.4397 -6.4397 -6.1193 -6.1193 -3.0493 -3.0493 -2.9687 -2.9687 -2.6652 -2.6652 -2.4859 -2.4859 -1.9633 -1.9633 -1.7967 -1.7967 -0.2142 -0.2142 0.1872 0.1872 0.5307 0.5307 0.8045 0.8045 0.9088 0.9088 1.1950 1.1950 1.4376 1.4376 1.4902 1.4902 1.7815 1.7815 1.8086 1.8086 2.1456 2.1456 2.2072 2.2072 2.3588 2.3588 2.4644 2.4644 2.6863 2.6863 2.8712 2.8712 4.9382 4.9382 4.9935 4.9935 5.1402 5.1402 6.1672 6.1672 6.8199 6.8199 8.0077 8.0077 8.7159 8.7159 10.6586 10.6586 10.8239 10.8239 11.0720 11.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0595 0.0595 0.0000 0.0000 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 0.1277-0.0287 ( 14418 PWs) bands (ev): -74.1741 -74.1741 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6659 -23.6659 -18.3531 -18.3531 -18.1952 -18.1952 -14.9148 -14.9148 -14.7373 -14.7373 -14.7117 -14.7117 -14.6469 -14.6469 -14.5893 -14.5893 -14.5176 -14.5176 -7.3901 -7.3901 -7.1564 -7.1564 -7.1112 -7.1112 -6.5382 -6.5382 -6.0983 -6.0983 -3.2102 -3.2102 -2.8736 -2.8736 -2.5101 -2.5101 -2.1849 -2.1849 -2.0554 -2.0554 -1.9046 -1.9046 -0.2833 -0.2833 0.1137 0.1137 0.3806 0.3806 0.7790 0.7790 0.9811 0.9811 1.1779 1.1779 1.6080 1.6080 1.6256 1.6256 1.7659 1.7659 1.8658 1.8658 2.0952 2.0952 2.2802 2.2802 2.3941 2.3941 2.4293 2.4293 2.7544 2.7544 2.9312 2.9312 4.7898 4.7898 5.0164 5.0164 5.1013 5.1013 6.1684 6.1684 6.9183 6.9183 7.8022 7.8022 8.8374 8.8374 10.4229 10.4229 10.7216 10.7216 11.2372 11.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.5236 0.5236 0.0000 0.0000 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 0.1277 0.1745 ( 14413 PWs) bands (ev): -74.1739 -74.1739 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6659 -23.6659 -18.3516 -18.3516 -18.1971 -18.1971 -14.9142 -14.9142 -14.7365 -14.7365 -14.7102 -14.7102 -14.6484 -14.6484 -14.5696 -14.5696 -14.5384 -14.5384 -7.3908 -7.3908 -7.1600 -7.1600 -7.1148 -7.1148 -6.4799 -6.4799 -6.1571 -6.1571 -3.1992 -3.1992 -2.8653 -2.8653 -2.4985 -2.4985 -2.2003 -2.2003 -2.0433 -2.0433 -1.9301 -1.9301 -0.2776 -0.2776 0.1022 0.1022 0.4793 0.4793 0.7738 0.7738 0.9803 0.9803 1.1073 1.1073 1.5721 1.5721 1.6944 1.6944 1.7354 1.7354 1.7862 1.7862 2.1059 2.1059 2.2829 2.2829 2.4109 2.4109 2.4578 2.4578 2.7015 2.7015 2.9728 2.9728 4.7954 4.7954 4.9992 4.9992 5.0988 5.0988 6.1910 6.1910 6.9371 6.9371 7.9262 7.9262 8.7461 8.7461 10.4918 10.4918 10.6503 10.6503 11.1239 11.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.5693 0.5693 0.0000 0.0000 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 0.1277-0.2319 ( 14410 PWs) bands (ev): -74.1738 -74.1738 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6659 -23.6659 -18.3485 -18.3485 -18.2007 -18.2007 -14.9044 -14.9044 -14.7377 -14.7377 -14.7107 -14.7107 -14.6491 -14.6491 -14.5937 -14.5937 -14.5211 -14.5211 -7.3950 -7.3950 -7.1672 -7.1672 -7.1087 -7.1087 -6.4537 -6.4537 -6.1815 -6.1815 -3.2100 -3.2100 -2.8548 -2.8548 -2.5085 -2.5085 -2.1892 -2.1892 -2.0814 -2.0814 -1.8623 -1.8623 -0.2710 -0.2710 0.1221 0.1221 0.4447 0.4447 0.7906 0.7906 0.9601 0.9601 1.0494 1.0494 1.5608 1.5608 1.6559 1.6559 1.6831 1.6831 1.8787 1.8787 2.1822 2.1822 2.2257 2.2257 2.4090 2.4090 2.4822 2.4822 2.7713 2.7713 2.9033 2.9033 4.7984 4.7984 5.0033 5.0033 5.0996 5.0996 6.1666 6.1666 6.9085 6.9085 8.0857 8.0857 8.6672 8.6672 10.5942 10.5942 10.7829 10.7829 10.9037 10.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.5561 0.5561 0.0000 0.0000 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 0.3366-0.0487 ( 14394 PWs) bands (ev): -74.1733 -74.1733 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6649 -23.6649 -18.2898 -18.2898 -18.2017 -18.2017 -14.9698 -14.9698 -14.8053 -14.8053 -14.7293 -14.7293 -14.6551 -14.6551 -14.5843 -14.5843 -14.5305 -14.5305 -7.3842 -7.3842 -7.1482 -7.1482 -7.0983 -7.0983 -6.3138 -6.3138 -6.1116 -6.1116 -3.2766 -3.2766 -2.8270 -2.8270 -2.3991 -2.3991 -2.2172 -2.2172 -1.9435 -1.9435 -1.7345 -1.7345 -0.3201 -0.3201 0.1959 0.1959 0.4282 0.4282 0.7361 0.7361 0.9229 0.9229 1.0690 1.0690 1.3525 1.3525 1.4159 1.4159 1.6711 1.6711 1.8072 1.8072 2.0806 2.0806 2.2319 2.2319 2.3573 2.3573 2.4823 2.4823 2.6142 2.6142 2.8730 2.8730 4.8801 4.8801 5.0001 5.0001 5.1455 5.1455 6.0800 6.0800 6.8677 6.8677 8.3446 8.3446 9.1260 9.1260 10.6985 10.6985 10.8187 10.8187 11.0430 11.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0410 0.0410 0.0000 0.0000 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 0.3366 0.1545 ( 14395 PWs) bands (ev): -74.1733 -74.1733 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6649 -23.6649 -18.2905 -18.2905 -18.2009 -18.2009 -14.9748 -14.9748 -14.8086 -14.8086 -14.7256 -14.7256 -14.6528 -14.6528 -14.5683 -14.5683 -14.5442 -14.5442 -7.3823 -7.3823 -7.1446 -7.1446 -7.0999 -7.0999 -6.3081 -6.3081 -6.1242 -6.1242 -3.2689 -3.2689 -2.8308 -2.8308 -2.4240 -2.4240 -2.1880 -2.1880 -1.9491 -1.9491 -1.7371 -1.7371 -0.3170 -0.3170 0.1835 0.1835 0.4802 0.4802 0.7168 0.7168 0.9341 0.9341 1.0959 1.0959 1.2315 1.2315 1.4702 1.4702 1.6436 1.6436 1.7626 1.7626 2.1392 2.1392 2.3012 2.3012 2.3199 2.3199 2.5411 2.5411 2.5559 2.5559 2.8530 2.8530 4.8756 4.8756 5.0018 5.0018 5.1483 5.1483 6.0830 6.0830 6.8998 6.8998 8.3664 8.3664 9.0823 9.0823 10.6901 10.6901 10.8202 10.8202 11.0487 11.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0337 0.0337 0.0000 0.0000 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 0.3366-0.2519 ( 14392 PWs) bands (ev): -74.1732 -74.1732 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6649 -23.6649 -18.2848 -18.2848 -18.2071 -18.2071 -14.9693 -14.9693 -14.8017 -14.8017 -14.7318 -14.7318 -14.6567 -14.6567 -14.5840 -14.5840 -14.5302 -14.5302 -7.3821 -7.3821 -7.1445 -7.1445 -7.0997 -7.0997 -6.3064 -6.3064 -6.1325 -6.1325 -3.2615 -3.2615 -2.8126 -2.8126 -2.4281 -2.4281 -2.2173 -2.2173 -1.9336 -1.9336 -1.7210 -1.7210 -0.3134 -0.3134 0.1920 0.1920 0.4359 0.4359 0.6842 0.6842 0.9939 0.9939 1.0940 1.0940 1.2851 1.2851 1.4210 1.4210 1.6300 1.6300 1.7529 1.7529 2.1516 2.1516 2.2003 2.2003 2.3377 2.3377 2.5540 2.5540 2.6598 2.6598 2.8026 2.8026 4.8781 4.8781 4.9968 4.9968 5.1459 5.1459 6.0809 6.0809 6.9017 6.9017 8.4763 8.4763 9.0156 9.0156 10.7201 10.7201 10.9056 10.9056 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0399 0.0399 0.0000 0.0000 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 = 0.2000-0.4989 0.0313 ( 14394 PWs) bands (ev): -74.1732 -74.1732 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6646 -23.6646 -18.2482 -18.2482 -18.2199 -18.2199 -15.0443 -15.0443 -14.7959 -14.7959 -14.7481 -14.7481 -14.6748 -14.6748 -14.5568 -14.5568 -14.5264 -14.5264 -7.3751 -7.3751 -7.1380 -7.1380 -7.0835 -7.0835 -6.1693 -6.1693 -6.0404 -6.0404 -3.1463 -3.1463 -2.9286 -2.9286 -2.4874 -2.4874 -2.3940 -2.3940 -1.8111 -1.8111 -1.6539 -1.6539 -0.2875 -0.2875 0.2386 0.2386 0.4871 0.4871 0.5623 0.5623 1.0284 1.0284 1.0837 1.0837 1.3152 1.3152 1.3707 1.3707 1.4973 1.4973 1.6148 1.6148 2.0141 2.0141 2.2071 2.2071 2.3360 2.3360 2.3887 2.3887 2.5980 2.5980 2.7791 2.7791 4.9522 4.9522 5.0732 5.0732 5.1398 5.1398 5.9036 5.9036 6.9282 6.9282 8.8321 8.8321 9.0189 9.0189 10.7639 10.7639 10.8882 10.8882 11.2298 11.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0609 0.0609 0.0000 0.0000 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 = 0.2000-0.4989 0.2346 ( 14400 PWs) bands (ev): -74.1734 -74.1734 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6646 -23.6646 -18.2407 -18.2407 -18.2275 -18.2275 -15.0487 -15.0487 -14.8008 -14.8008 -14.7428 -14.7428 -14.6695 -14.6695 -14.5514 -14.5514 -14.5328 -14.5328 -7.3755 -7.3755 -7.1381 -7.1381 -7.0837 -7.0837 -6.1457 -6.1457 -6.0630 -6.0630 -3.1513 -3.1513 -2.9311 -2.9311 -2.5052 -2.5052 -2.3927 -2.3927 -1.7991 -1.7991 -1.6445 -1.6445 -0.2728 -0.2728 0.2187 0.2187 0.5291 0.5291 0.6607 0.6607 0.8916 0.8916 1.1099 1.1099 1.2764 1.2764 1.3297 1.3297 1.4738 1.4738 1.6311 1.6311 2.0798 2.0798 2.2428 2.2428 2.3082 2.3082 2.4600 2.4600 2.5238 2.5238 2.7484 2.7484 4.9674 4.9674 5.0821 5.0821 5.1520 5.1520 5.9014 5.9014 6.9259 6.9259 8.8254 8.8254 9.0574 9.0574 10.7394 10.7394 10.8815 10.8815 11.2599 11.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8189 0.8189 0.0258 0.0258 0.0000 0.0000 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 = 0.2000-0.4989-0.1719 ( 14390 PWs) bands (ev): -74.1731 -74.1731 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6646 -23.6646 -18.2441 -18.2441 -18.2240 -18.2240 -15.0494 -15.0494 -14.7927 -14.7927 -14.7522 -14.7522 -14.6706 -14.6706 -14.5552 -14.5552 -14.5258 -14.5258 -7.3752 -7.3752 -7.1377 -7.1377 -7.0842 -7.0842 -6.1556 -6.1556 -6.0565 -6.0565 -3.1371 -3.1371 -2.9304 -2.9304 -2.4894 -2.4894 -2.4080 -2.4080 -1.8007 -1.8007 -1.6598 -1.6598 -0.2862 -0.2862 0.2706 0.2706 0.5197 0.5197 0.5476 0.5476 1.0207 1.0207 1.1218 1.1218 1.2730 1.2730 1.3535 1.3535 1.4592 1.4592 1.5989 1.5989 2.0641 2.0641 2.2212 2.2212 2.2545 2.2545 2.4888 2.4888 2.5510 2.5510 2.7564 2.7564 4.9620 4.9620 5.0808 5.0808 5.1523 5.1523 5.8977 5.8977 6.9447 6.9447 8.8884 8.8884 8.9936 8.9936 10.7425 10.7425 10.8853 10.8853 11.2374 11.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.8327 0.0252 0.0252 0.0000 0.0000 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 = 0.2000-0.2900 0.0113 ( 14404 PWs) bands (ev): -74.1735 -74.1735 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6653 -23.6653 -18.3133 -18.3133 -18.1984 -18.1984 -15.0108 -15.0108 -14.7694 -14.7694 -14.7285 -14.7285 -14.6772 -14.6772 -14.5354 -14.5354 -14.5133 -14.5133 -7.3743 -7.3743 -7.1284 -7.1284 -7.1052 -7.1052 -6.2659 -6.2659 -6.0219 -6.0219 -3.0709 -3.0709 -2.9174 -2.9174 -2.6526 -2.6526 -2.5890 -2.5890 -1.8157 -1.8157 -1.7148 -1.7148 -0.2164 -0.2164 0.0988 0.0988 0.5845 0.5845 0.7715 0.7715 1.0463 1.0463 1.1698 1.1698 1.2202 1.2202 1.3273 1.3273 1.5569 1.5569 1.7594 1.7594 2.1061 2.1061 2.2755 2.2755 2.3170 2.3170 2.4529 2.4529 2.5031 2.5031 2.7381 2.7381 5.0038 5.0038 5.0531 5.0531 5.1215 5.1215 5.9253 5.9253 6.9482 6.9482 8.3392 8.3392 8.9233 8.9233 10.8793 10.8793 10.9943 10.9943 11.3207 11.3207 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 0.9993 0.9993 0.9744 0.9744 0.1998 0.1998 0.0000 0.0000 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 = 0.2000-0.2900 0.2145 ( 14410 PWs) bands (ev): -74.1737 -74.1737 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6653 -23.6653 -18.3060 -18.3060 -18.2066 -18.2066 -15.0070 -15.0070 -14.7663 -14.7663 -14.7248 -14.7248 -14.6825 -14.6825 -14.5316 -14.5316 -14.5214 -14.5214 -7.3740 -7.3740 -7.1266 -7.1266 -7.1073 -7.1073 -6.2273 -6.2273 -6.0647 -6.0647 -3.0552 -3.0552 -2.9162 -2.9162 -2.6795 -2.6795 -2.5927 -2.5927 -1.7900 -1.7900 -1.7288 -1.7288 -0.1983 -0.1983 0.1249 0.1249 0.6410 0.6410 0.8234 0.8234 1.0040 1.0040 1.1226 1.1226 1.1491 1.1491 1.3029 1.3029 1.5760 1.5760 1.7446 1.7446 2.1246 2.1246 2.2734 2.2734 2.3310 2.3310 2.3908 2.3908 2.5321 2.5321 2.7505 2.7505 5.0047 5.0047 5.0663 5.0663 5.1365 5.1365 5.8922 5.8922 6.9336 6.9336 8.5772 8.5772 8.8258 8.8258 10.8310 10.8310 11.0588 11.0588 11.2108 11.2108 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 0.9993 0.9993 0.9353 0.9353 0.0767 0.0767 0.0000 0.0000 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 = 0.2000-0.2900-0.1919 ( 14399 PWs) bands (ev): -74.1733 -74.1733 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6653 -23.6653 -18.3083 -18.3083 -18.2040 -18.2040 -15.0080 -15.0080 -14.7673 -14.7673 -14.7326 -14.7326 -14.6747 -14.6747 -14.5354 -14.5354 -14.5158 -14.5158 -7.3734 -7.3734 -7.1265 -7.1265 -7.1049 -7.1049 -6.2466 -6.2466 -6.0475 -6.0475 -3.0621 -3.0621 -2.9191 -2.9191 -2.6601 -2.6601 -2.6012 -2.6012 -1.8028 -1.8028 -1.7195 -1.7195 -0.2236 -0.2236 0.1581 0.1581 0.6375 0.6375 0.8104 0.8104 0.9789 0.9789 1.1664 1.1664 1.1888 1.1888 1.2674 1.2674 1.5748 1.5748 1.7236 1.7236 2.1866 2.1866 2.2448 2.2448 2.2727 2.2727 2.4229 2.4229 2.5567 2.5567 2.7258 2.7258 5.0064 5.0064 5.0778 5.0778 5.1376 5.1376 5.8945 5.8945 6.9479 6.9479 8.4570 8.4570 8.9103 8.9103 10.8217 10.8217 10.9470 10.9470 11.3653 11.3653 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 0.9992 0.9992 0.8607 0.8607 0.0711 0.0711 0.0000 0.0000 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 = 0.4000-0.1623-0.0173 ( 14434 PWs) bands (ev): -74.1744 -74.1744 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6647 -23.6647 -18.2816 -18.2816 -18.1939 -18.1939 -15.0595 -15.0595 -14.7679 -14.7679 -14.7229 -14.7229 -14.6779 -14.6779 -14.5598 -14.5598 -14.5298 -14.5298 -7.3766 -7.3766 -7.1357 -7.1357 -7.0948 -7.0948 -6.2299 -6.2299 -5.9818 -5.9818 -3.2283 -3.2283 -2.8399 -2.8399 -2.5979 -2.5979 -2.4746 -2.4746 -1.8035 -1.8035 -1.7620 -1.7620 -0.0577 -0.0577 0.1496 0.1496 0.5314 0.5314 0.6271 0.6271 0.9184 0.9184 1.1670 1.1670 1.2654 1.2654 1.3854 1.3854 1.5146 1.5146 1.6223 1.6223 2.1222 2.1222 2.2512 2.2512 2.3469 2.3469 2.4848 2.4848 2.5527 2.5527 2.7232 2.7232 4.9172 4.9172 5.0681 5.0681 5.1320 5.1320 5.9117 5.9117 6.8909 6.8909 8.4220 8.4220 9.2384 9.2384 10.8303 10.8303 11.0031 11.0031 11.3715 11.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9270 0.9270 0.1035 0.1035 0.0000 0.0000 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 = 0.4000-0.1623 0.1859 ( 14425 PWs) bands (ev): -74.1742 -74.1742 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6647 -23.6647 -18.2768 -18.2768 -18.1990 -18.1990 -15.0652 -15.0652 -14.7600 -14.7600 -14.7168 -14.7168 -14.6823 -14.6823 -14.5540 -14.5540 -14.5386 -14.5386 -7.3783 -7.3783 -7.1391 -7.1391 -7.0946 -7.0946 -6.1910 -6.1910 -6.0209 -6.0209 -3.2064 -3.2064 -2.8393 -2.8393 -2.6123 -2.6123 -2.4813 -2.4813 -1.8281 -1.8281 -1.7448 -1.7448 -0.0502 -0.0502 0.2138 0.2138 0.5254 0.5254 0.6668 0.6668 0.7999 0.7999 1.1829 1.1829 1.2628 1.2628 1.4059 1.4059 1.5313 1.5313 1.6138 1.6138 2.0957 2.0957 2.1820 2.1820 2.3548 2.3548 2.4548 2.4548 2.6481 2.6481 2.7184 2.7184 4.9135 4.9135 5.0687 5.0687 5.1447 5.1447 5.8972 5.8972 6.8842 6.8842 8.5770 8.5770 9.1744 9.1744 10.9224 10.9224 10.9993 10.9993 11.1650 11.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.0434 0.0434 0.0000 0.0000 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 = 0.4000-0.1623-0.2206 ( 14437 PWs) bands (ev): -74.1745 -74.1745 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6647 -23.6647 -18.2738 -18.2738 -18.2022 -18.2022 -15.0613 -15.0613 -14.7598 -14.7598 -14.7164 -14.7164 -14.6868 -14.6868 -14.5603 -14.5603 -14.5323 -14.5323 -7.3766 -7.3766 -7.1359 -7.1359 -7.0949 -7.0949 -6.1899 -6.1899 -6.0275 -6.0275 -3.2123 -3.2123 -2.8255 -2.8255 -2.6280 -2.6280 -2.5001 -2.5001 -1.8070 -1.8070 -1.7226 -1.7226 -0.0552 -0.0552 0.1644 0.1644 0.5839 0.5839 0.6518 0.6518 0.8410 0.8410 1.2027 1.2027 1.2614 1.2614 1.3425 1.3425 1.5236 1.5236 1.6066 1.6066 2.1454 2.1454 2.1780 2.1780 2.3388 2.3388 2.4680 2.4680 2.6452 2.6452 2.6643 2.6643 4.9236 4.9236 5.0779 5.0779 5.1481 5.1481 5.9147 5.9147 6.8878 6.8878 8.5266 8.5266 9.2252 9.2252 10.8539 10.8539 11.0074 11.0074 11.1862 11.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8606 0.8606 0.0343 0.0343 0.0000 0.0000 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 0.0466-0.0374 ( 14432 PWs) bands (ev): -74.1745 -74.1745 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6647 -23.6647 -18.2813 -18.2813 -18.1908 -18.1908 -14.9896 -14.9896 -14.8036 -14.8036 -14.7094 -14.7094 -14.6657 -14.6657 -14.5989 -14.5989 -14.5492 -14.5492 -7.3847 -7.3847 -7.1467 -7.1467 -7.1030 -7.1030 -6.2283 -6.2283 -6.1493 -6.1493 -3.4122 -3.4122 -2.6051 -2.6051 -2.4179 -2.4179 -2.2967 -2.2967 -1.9806 -1.9806 -1.7611 -1.7611 -0.1027 -0.1027 0.0987 0.0987 0.3636 0.3636 0.7164 0.7164 0.9563 0.9563 1.0957 1.0957 1.3773 1.3773 1.4734 1.4734 1.5939 1.5939 1.7709 1.7709 2.0655 2.0655 2.2322 2.2322 2.3367 2.3367 2.5099 2.5099 2.6397 2.6397 2.8482 2.8482 4.7915 4.7915 5.0037 5.0037 5.1881 5.1881 6.0937 6.0937 6.7706 6.7706 8.3557 8.3557 9.3000 9.3000 10.5749 10.5749 10.9023 10.9023 11.1494 11.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0019 0.0019 0.0000 0.0000 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 0.0466 0.1658 ( 14402 PWs) bands (ev): -74.1734 -74.1734 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6647 -23.6647 -18.2803 -18.2803 -18.1918 -18.1918 -14.9944 -14.9944 -14.8043 -14.8043 -14.7089 -14.7089 -14.6608 -14.6608 -14.5895 -14.5895 -14.5580 -14.5580 -7.3839 -7.3839 -7.1455 -7.1455 -7.1026 -7.1026 -6.2291 -6.2291 -6.1546 -6.1546 -3.4005 -3.4005 -2.6133 -2.6133 -2.4137 -2.4137 -2.3004 -2.3004 -1.9914 -1.9914 -1.7489 -1.7489 -0.1026 -0.1026 0.1384 0.1384 0.3728 0.3728 0.6567 0.6567 0.9250 0.9250 1.1745 1.1745 1.2703 1.2703 1.5261 1.5261 1.5836 1.5836 1.7360 1.7360 2.0782 2.0782 2.2862 2.2862 2.3405 2.3405 2.5293 2.5293 2.6063 2.6063 2.8575 2.8575 4.7803 4.7803 5.0141 5.0141 5.1847 5.1847 6.1061 6.1061 6.7748 6.7748 8.4217 8.4217 9.2331 9.2331 10.6838 10.6838 10.8463 10.8463 11.1003 11.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0024 0.0024 0.0000 0.0000 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 0.0466-0.2406 ( 14409 PWs) bands (ev): -74.1737 -74.1737 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6647 -23.6647 -18.2759 -18.2759 -18.1966 -18.1966 -14.9901 -14.9901 -14.8012 -14.8012 -14.7092 -14.7092 -14.6637 -14.6637 -14.6069 -14.6069 -14.5445 -14.5445 -7.3831 -7.3831 -7.1441 -7.1441 -7.1029 -7.1029 -6.2200 -6.2200 -6.1701 -6.1701 -3.3951 -3.3951 -2.6050 -2.6050 -2.4155 -2.4155 -2.3194 -2.3194 -1.9703 -1.9703 -1.7454 -1.7454 -0.1100 -0.1100 0.1363 0.1363 0.3673 0.3673 0.6600 0.6600 0.9576 0.9576 1.1325 1.1325 1.2892 1.2892 1.5384 1.5384 1.5793 1.5793 1.7208 1.7208 2.0766 2.0766 2.2087 2.2087 2.3199 2.3199 2.5906 2.5906 2.7097 2.7097 2.7712 2.7712 4.7879 4.7879 5.0136 5.0136 5.1867 5.1867 6.1173 6.1173 6.7584 6.7584 8.4844 8.4844 9.2046 9.2046 10.7651 10.7651 10.9082 10.9082 11.0387 11.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0021 0.0021 0.0000 0.0000 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 0.2555-0.0574 ( 14411 PWs) bands (ev): -74.1739 -74.1739 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6642 -23.6642 -18.2483 -18.2483 -18.1943 -18.1943 -14.9343 -14.9343 -14.8454 -14.8454 -14.7307 -14.7307 -14.6884 -14.6884 -14.6095 -14.6095 -14.5777 -14.5777 -7.3909 -7.3909 -7.1554 -7.1554 -7.0927 -7.0927 -6.2655 -6.2655 -6.1476 -6.1476 -3.5896 -3.5896 -2.4427 -2.4427 -2.2685 -2.2685 -2.0686 -2.0686 -1.9335 -1.9335 -1.7363 -1.7363 -0.1827 -0.1827 -0.0078 -0.0078 0.3268 0.3268 0.6511 0.6511 0.9765 0.9765 1.0278 1.0278 1.4552 1.4552 1.5248 1.5248 1.5631 1.5631 1.6922 1.6922 1.8806 1.8806 2.1438 2.1438 2.4510 2.4510 2.6608 2.6608 2.7334 2.7334 2.9649 2.9649 4.6078 4.6078 4.9018 4.9018 5.2885 5.2885 6.1476 6.1476 6.9106 6.9106 8.3079 8.3079 9.4902 9.4902 10.5501 10.5501 10.7608 10.7608 10.9765 10.9765 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 0.0000 0.0000 0.0000 0.0000 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 0.2555 0.1458 ( 14413 PWs) bands (ev): -74.1740 -74.1740 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6642 -23.6642 -18.2494 -18.2494 -18.1931 -18.1931 -14.9379 -14.9379 -14.8485 -14.8485 -14.7285 -14.7285 -14.6913 -14.6913 -14.5986 -14.5986 -14.5810 -14.5810 -7.3897 -7.3897 -7.1538 -7.1538 -7.0929 -7.0929 -6.2413 -6.2413 -6.1769 -6.1769 -3.5860 -3.5860 -2.4513 -2.4513 -2.2792 -2.2792 -2.0547 -2.0547 -1.9347 -1.9347 -1.7255 -1.7255 -0.1925 -0.1925 -0.0261 -0.0261 0.4160 0.4160 0.5768 0.5768 0.9957 0.9957 1.0422 1.0422 1.4104 1.4104 1.4802 1.4802 1.5368 1.5368 1.6481 1.6481 1.8951 1.8951 2.3789 2.3789 2.4505 2.4505 2.5886 2.5886 2.7213 2.7213 2.9332 2.9332 4.5997 4.5997 4.9041 4.9041 5.2885 5.2885 6.1589 6.1589 6.9306 6.9306 8.2825 8.2825 9.4503 9.4503 10.6309 10.6309 10.7559 10.7559 11.0002 11.0002 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 0.0000 0.0000 0.0000 0.0000 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 0.2555-0.2606 ( 14410 PWs) bands (ev): -74.1739 -74.1739 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6642 -23.6642 -18.2456 -18.2456 -18.1971 -18.1971 -14.9364 -14.9364 -14.8464 -14.8464 -14.7280 -14.7280 -14.6946 -14.6946 -14.6122 -14.6122 -14.5677 -14.5677 -7.3904 -7.3904 -7.1549 -7.1549 -7.0934 -7.0934 -6.2394 -6.2394 -6.1811 -6.1811 -3.5776 -3.5776 -2.4326 -2.4326 -2.2939 -2.2939 -2.0417 -2.0417 -1.9326 -1.9326 -1.7395 -1.7395 -0.1840 -0.1840 -0.0229 -0.0229 0.3441 0.3441 0.6044 0.6044 0.9983 0.9983 1.0711 1.0711 1.4106 1.4106 1.4495 1.4495 1.5348 1.5348 1.6907 1.6907 1.8940 1.8940 2.2400 2.2400 2.4705 2.4705 2.6878 2.6878 2.7680 2.7680 2.8925 2.8925 4.5998 4.5998 4.8994 4.8994 5.2853 5.2853 6.1539 6.1539 6.9187 6.9187 8.3459 8.3459 9.4071 9.4071 10.6943 10.6943 10.8419 10.8419 10.9781 10.9781 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5800 0.0227 ( 14414 PWs) bands (ev): -74.1740 -74.1740 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6640 -23.6640 -18.2159 -18.2159 -18.2115 -18.2115 -15.0025 -15.0025 -14.8478 -14.8478 -14.7295 -14.7295 -14.6758 -14.6758 -14.6044 -14.6044 -14.5706 -14.5706 -7.3846 -7.3846 -7.1502 -7.1502 -7.0849 -7.0849 -6.2166 -6.2166 -6.0654 -6.0654 -3.5486 -3.5486 -2.4394 -2.4394 -2.3247 -2.3247 -2.1154 -2.1154 -1.9935 -1.9935 -1.6767 -1.6767 -0.1579 -0.1579 0.1804 0.1804 0.3463 0.3463 0.4707 0.4707 0.9355 0.9355 1.1449 1.1449 1.2131 1.2131 1.4725 1.4725 1.6228 1.6228 1.7081 1.7081 1.9118 1.9118 2.0520 2.0520 2.3967 2.3967 2.5199 2.5199 2.7292 2.7292 2.8922 2.8922 4.6882 4.6882 4.9971 4.9971 5.2654 5.2654 6.0802 6.0802 6.8129 6.8129 8.6499 8.6499 9.4758 9.4758 10.6343 10.6343 10.7844 10.7844 11.0027 11.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5800 0.2259 ( 14394 PWs) bands (ev): -74.1733 -74.1733 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6639 -23.6639 -18.2169 -18.2169 -18.2104 -18.2104 -15.0066 -15.0066 -14.8519 -14.8519 -14.7274 -14.7274 -14.6717 -14.6717 -14.6093 -14.6093 -14.5634 -14.5634 -7.3842 -7.3842 -7.1488 -7.1488 -7.0868 -7.0868 -6.2039 -6.2039 -6.0790 -6.0790 -3.5485 -3.5485 -2.4613 -2.4613 -2.3269 -2.3269 -2.1155 -2.1155 -1.9653 -1.9653 -1.6808 -1.6808 -0.1558 -0.1558 0.1957 0.1957 0.4218 0.4218 0.4739 0.4739 0.7724 0.7724 1.1905 1.1905 1.2775 1.2775 1.4061 1.4061 1.5704 1.5704 1.6762 1.6762 1.9181 1.9181 2.1476 2.1476 2.4641 2.4641 2.6134 2.6134 2.6452 2.6452 2.8064 2.8064 4.6893 4.6893 5.0117 5.0117 5.2696 5.2696 6.0958 6.0958 6.8285 6.8285 8.6325 8.6325 9.4550 9.4550 10.6598 10.6598 10.8353 10.8353 11.0627 11.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5800-0.1805 ( 14403 PWs) bands (ev): -74.1736 -74.1736 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6639 -23.6639 -18.2190 -18.2190 -18.2083 -18.2083 -15.0057 -15.0057 -14.8521 -14.8521 -14.7290 -14.7290 -14.6741 -14.6741 -14.6090 -14.6090 -14.5602 -14.5602 -7.3850 -7.3850 -7.1502 -7.1502 -7.0871 -7.0871 -6.1825 -6.1825 -6.0991 -6.0991 -3.5480 -3.5480 -2.4445 -2.4445 -2.3355 -2.3355 -2.1203 -2.1203 -1.9664 -1.9664 -1.6784 -1.6784 -0.1457 -0.1457 0.1669 0.1669 0.3557 0.3557 0.5131 0.5131 0.8558 0.8558 1.1497 1.1497 1.2566 1.2566 1.4052 1.4052 1.5983 1.5983 1.6631 1.6631 1.9188 1.9188 2.1883 2.1883 2.4250 2.4250 2.5911 2.5911 2.6363 2.6363 2.8440 2.8440 4.6853 4.6853 5.0094 5.0094 5.2655 5.2655 6.0873 6.0873 6.8388 6.8388 8.6353 8.6353 9.4405 9.4405 10.6631 10.6631 10.8061 10.8061 11.1365 11.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3711 0.0027 ( 14420 PWs) bands (ev): -74.1740 -74.1740 -43.9574 -43.9574 -42.8561 -42.8561 -42.5697 -42.5697 -23.6643 -23.6643 -18.2516 -18.2516 -18.1963 -18.1963 -15.0710 -15.0710 -14.7871 -14.7871 -14.7391 -14.7391 -14.6793 -14.6793 -14.5698 -14.5698 -14.5422 -14.5422 -7.3766 -7.3766 -7.1393 -7.1393 -7.0857 -7.0857 -6.1751 -6.1751 -5.9786 -5.9786 -3.3256 -3.3256 -2.6852 -2.6852 -2.5252 -2.5252 -2.4213 -2.4213 -1.8787 -1.8787 -1.6815 -1.6815 -0.0679 -0.0679 0.1755 0.1755 0.4172 0.4172 0.5833 0.5833 0.9962 0.9962 1.0716 1.0716 1.3353 1.3353 1.3980 1.3980 1.4501 1.4501 1.6008 1.6008 2.0645 2.0645 2.1835 2.1835 2.3424 2.3424 2.4247 2.4247 2.5853 2.5853 2.7506 2.7506 4.8599 4.8599 5.1007 5.1007 5.1581 5.1581 5.9000 5.9000 6.8649 6.8649 8.7478 8.7478 9.2528 9.2528 10.7708 10.7708 10.9067 10.9067 11.3040 11.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5351 0.5351 0.0166 0.0166 0.0000 0.0000 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 = 0.4000-0.3711 0.2059 ( 14420 PWs) bands (ev): -74.1740 -74.1740 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6643 -23.6643 -18.2442 -18.2442 -18.2039 -18.2039 -15.0760 -15.0760 -14.7848 -14.7848 -14.7334 -14.7334 -14.6799 -14.6799 -14.5727 -14.5727 -14.5409 -14.5409 -7.3772 -7.3772 -7.1400 -7.1400 -7.0868 -7.0868 -6.1484 -6.1484 -6.0061 -6.0061 -3.3134 -3.3134 -2.6825 -2.6825 -2.5414 -2.5414 -2.4426 -2.4426 -1.8475 -1.8475 -1.6947 -1.6947 -0.0539 -0.0539 0.1925 0.1925 0.4841 0.4841 0.5789 0.5789 0.8631 0.8631 1.1569 1.1569 1.3349 1.3349 1.3768 1.3768 1.4265 1.4265 1.5993 1.5993 2.0646 2.0646 2.1791 2.1791 2.2882 2.2882 2.4936 2.4936 2.6040 2.6040 2.7045 2.7045 4.8680 4.8680 5.1166 5.1166 5.1693 5.1693 5.8916 5.8916 6.8674 6.8674 8.8129 8.8129 9.2453 9.2453 10.7831 10.7831 10.9423 10.9423 11.1899 11.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2636 0.2636 0.0074 0.0074 0.0000 0.0000 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 = 0.4000-0.3711-0.2005 ( 14419 PWs) bands (ev): -74.1740 -74.1740 -43.9574 -43.9574 -42.8562 -42.8562 -42.5697 -42.5697 -23.6643 -23.6643 -18.2471 -18.2471 -18.2009 -18.2009 -15.0745 -15.0745 -14.7927 -14.7927 -14.7349 -14.7349 -14.6722 -14.6722 -14.5706 -14.5706 -14.5430 -14.5430 -7.3770 -7.3770 -7.1393 -7.1393 -7.0864 -7.0864 -6.1544 -6.1544 -5.9990 -5.9990 -3.3274 -3.3274 -2.6828 -2.6828 -2.5384 -2.5384 -2.4405 -2.4405 -1.8601 -1.8601 -1.6670 -1.6670 -0.0327 -0.0327 0.1484 0.1484 0.5047 0.5047 0.5818 0.5818 0.8548 0.8548 1.1345 1.1345 1.3275 1.3275 1.3564 1.3564 1.4683 1.4683 1.5766 1.5766 2.0988 2.0988 2.2121 2.2121 2.3547 2.3547 2.4424 2.4424 2.5417 2.5417 2.7122 2.7122 4.8725 4.8725 5.1138 5.1138 5.1674 5.1674 5.8918 5.8918 6.8828 6.8828 8.7565 8.7565 9.2731 9.2731 10.7761 10.7761 10.8964 10.8964 11.3474 11.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3057 0.3057 0.0085 0.0085 0.0000 0.0000 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 5.1026 ev ! total energy = -564.07213558 Ry Harris-Foulkes estimate = -564.07213558 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -397.44741627 Ry hartree contribution = 235.25005118 Ry xc contribution = -106.69153274 Ry ewald contribution = -295.18251361 Ry smearing contrib. (-TS) = -0.00072414 Ry convergence has been achieved in 25 iterations Writing output data file KMnxSeO4x2.save init_run : 6.52s CPU 6.69s WALL ( 1 calls) electrons : 451.94s CPU 455.28s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 6.00s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 390.28s CPU 393.14s WALL ( 25 calls) sum_band : 59.12s CPU 59.55s WALL ( 25 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 26 calls) v_h : 0.01s CPU 0.01s WALL ( 26 calls) v_xc : 0.14s CPU 0.15s WALL ( 26 calls) newd : 2.07s CPU 2.12s WALL ( 26 calls) mix_rho : 0.25s CPU 0.24s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.75s CPU 1.77s WALL ( 1938 calls) cegterg : 373.91s CPU 376.40s WALL ( 950 calls) Called by sum_band: sum_band:bec : 2.43s CPU 2.44s WALL ( 950 calls) addusdens : 1.79s CPU 1.84s WALL ( 25 calls) Called by *egterg: h_psi : 247.36s CPU 249.08s WALL ( 3819 calls) s_psi : 15.70s CPU 15.73s WALL ( 3819 calls) g_psi : 0.78s CPU 0.69s WALL ( 2831 calls) cdiaghg : 54.73s CPU 55.28s WALL ( 3781 calls) cegterg:over : 19.29s CPU 19.40s WALL ( 2831 calls) cegterg:upda : 16.66s CPU 16.80s WALL ( 2831 calls) cegterg:last : 6.27s CPU 6.27s WALL ( 950 calls) cdiaghg:chol : 3.36s CPU 3.32s WALL ( 3781 calls) cdiaghg:inve : 2.44s CPU 2.45s WALL ( 3781 calls) cdiaghg:para : 4.24s CPU 4.20s WALL ( 7562 calls) Called by h_psi: h_psi:vloc : 212.40s CPU 214.19s WALL ( 3819 calls) h_psi:vnl : 33.56s CPU 33.49s WALL ( 3819 calls) add_vuspsi : 16.32s CPU 16.34s WALL ( 3819 calls) General routines calbec : 23.88s CPU 23.84s WALL ( 4769 calls) fft : 0.34s CPU 0.35s WALL ( 790 calls) ffts : 0.08s CPU 0.08s WALL ( 204 calls) fftw : 242.03s CPU 244.06s WALL ( 1119292 calls) interpolate : 0.17s CPU 0.18s WALL ( 204 calls) Parallel routines fft_scatter : 72.70s CPU 73.04s WALL ( 1120286 calls) PWSCF : 7m47.68s CPU 7m53.99s WALL This run was terminated on: 20:22:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=