Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:22 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 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 54 54 14 2779 2779 389 Max 55 55 15 2786 2786 396 Sum 3959 3959 1077 200403 200403 28307 bravais-lattice index = 14 lattice parameter (alat) = 9.9607 a.u. unit-cell volume = 1419.2806 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.960746 celldm(2)= 1.214381 celldm(3)= 1.236767 celldm(4)= 0.292706 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.214381 0.000000 ) a(3) = ( 0.000000 0.362009 1.182600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.823465 -0.252073 ) b(3) = ( 0.000000 0.000000 0.845594 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 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 0.2113986), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4227972), wk = 0.0125000 k( 4) = ( 0.0000000 0.2058663 -0.0630182), wk = 0.0250000 k( 5) = ( 0.0000000 0.2058663 0.1483804), wk = 0.0250000 k( 6) = ( 0.0000000 0.2058663 -0.4858154), wk = 0.0250000 k( 7) = ( 0.0000000 0.2058663 -0.2744168), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4117325 0.1260364), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4117325 0.3374350), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4117325 -0.2967608), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2113986), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.4227972), wk = 0.0250000 k( 14) = ( 0.2000000 0.2058663 -0.0630182), wk = 0.0500000 k( 15) = ( 0.2000000 0.2058663 0.1483804), wk = 0.0500000 k( 16) = ( 0.2000000 0.2058663 -0.4858154), wk = 0.0500000 k( 17) = ( 0.2000000 0.2058663 -0.2744168), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4117325 0.1260364), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4117325 0.3374350), wk = 0.0500000 k( 20) = ( 0.2000000 -0.4117325 -0.2967608), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2113986), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.4227972), wk = 0.0250000 k( 24) = ( 0.4000000 0.2058663 -0.0630182), wk = 0.0500000 k( 25) = ( 0.4000000 0.2058663 0.1483804), wk = 0.0500000 k( 26) = ( 0.4000000 0.2058663 -0.4858154), wk = 0.0500000 k( 27) = ( 0.4000000 0.2058663 -0.2744168), wk = 0.0500000 k( 28) = ( 0.4000000 -0.4117325 0.1260364), wk = 0.0250000 k( 29) = ( 0.4000000 -0.4117325 0.3374350), wk = 0.0500000 k( 30) = ( 0.4000000 -0.4117325 -0.2967608), 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 = 0.0500000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 15) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0500000 k( 16) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 17) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 20) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 21) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 23) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 24) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 25) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0500000 k( 26) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 27) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0500000 k( 28) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 30) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 200403 G-vectors FFT dimensions: ( 72, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 714, 86) NL pseudopotentials 1.50 Mb ( 357, 276) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 2781) G-vector shells 0.02 Mb ( 2781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 714, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.72 Mb ( 276, 2, 86) 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 71.90512, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 135.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 31.7 secs total energy = -337.20421189 Ry Harris-Foulkes estimate = -341.31346324 Ry estimated scf accuracy < 5.32876442 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-03, avg # of iterations = 4.1 total cpu time spent up to now is 55.7 secs total energy = -337.88746542 Ry Harris-Foulkes estimate = -341.22434414 Ry estimated scf accuracy < 7.15587582 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-03, avg # of iterations = 5.7 total cpu time spent up to now is 76.4 secs total energy = -339.41955278 Ry Harris-Foulkes estimate = -339.44988167 Ry estimated scf accuracy < 0.08633278 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 5.8 total cpu time spent up to now is 104.8 secs total energy = -339.54308433 Ry Harris-Foulkes estimate = -339.57555349 Ry estimated scf accuracy < 0.08923097 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 120.8 secs total energy = -339.54523683 Ry Harris-Foulkes estimate = -339.55106280 Ry estimated scf accuracy < 0.01576231 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 4.7 total cpu time spent up to now is 142.8 secs total energy = -339.55200683 Ry Harris-Foulkes estimate = -339.55290561 Ry estimated scf accuracy < 0.00200666 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 5.6 total cpu time spent up to now is 165.4 secs total energy = -339.55253339 Ry Harris-Foulkes estimate = -339.55264947 Ry estimated scf accuracy < 0.00035031 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 3.1 total cpu time spent up to now is 181.5 secs total energy = -339.55256520 Ry Harris-Foulkes estimate = -339.55257749 Ry estimated scf accuracy < 0.00003440 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 4.6 total cpu time spent up to now is 205.8 secs total energy = -339.55260211 Ry Harris-Foulkes estimate = -339.55261663 Ry estimated scf accuracy < 0.00004210 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.1 total cpu time spent up to now is 220.8 secs total energy = -339.55259766 Ry Harris-Foulkes estimate = -339.55260424 Ry estimated scf accuracy < 0.00001166 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 total cpu time spent up to now is 242.9 secs total energy = -339.55260555 Ry Harris-Foulkes estimate = -339.55261023 Ry estimated scf accuracy < 0.00001529 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.2 total cpu time spent up to now is 257.2 secs total energy = -339.55260364 Ry Harris-Foulkes estimate = -339.55260606 Ry estimated scf accuracy < 0.00000569 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 277.0 secs total energy = -339.55260627 Ry Harris-Foulkes estimate = -339.55260655 Ry estimated scf accuracy < 0.00000095 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 291.2 secs total energy = -339.55260620 Ry Harris-Foulkes estimate = -339.55260631 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 309.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25089 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4125 -39.4125 -39.3946 -39.3946 -17.3668 -17.3668 -17.2928 -17.2928 -16.4486 -16.4486 -16.2772 -16.2772 -15.6834 -15.6834 -15.5500 -15.5500 -14.7750 -14.7750 -14.7253 -14.7253 -4.7784 -4.7784 -4.5065 -4.5065 -3.6446 -3.6446 -3.3844 -3.3844 -3.2869 -3.2869 -3.0257 -3.0257 -2.5770 -2.5770 -2.5628 -2.5628 -2.0911 -2.0911 -2.0089 -2.0089 -1.5591 -1.5591 -1.4830 -1.4830 1.0769 1.0769 1.3919 1.3919 1.4781 1.4781 1.4886 1.4886 1.6559 1.6559 1.7277 1.7277 1.8352 1.8352 1.8452 1.8452 1.9734 1.9734 2.1870 2.1870 2.3190 2.3190 2.4446 2.4446 7.1150 7.1150 7.8517 7.8517 9.2490 9.2490 9.2935 9.2935 9.5217 9.5217 9.9785 9.9785 10.0015 10.0015 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 0.0000 0.0000 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 0.2114 ( 25056 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4125 -39.4125 -39.3946 -39.3946 -17.3570 -17.3570 -17.2969 -17.2969 -16.4564 -16.4564 -16.2766 -16.2766 -15.6769 -15.6769 -15.5576 -15.5576 -14.7871 -14.7871 -14.7138 -14.7138 -4.7792 -4.7792 -4.5009 -4.5009 -3.6779 -3.6779 -3.3612 -3.3612 -3.2379 -3.2379 -3.0349 -3.0349 -2.5746 -2.5746 -2.4324 -2.4324 -2.1253 -2.1253 -1.9751 -1.9751 -1.6465 -1.6465 -1.5079 -1.5079 1.0138 1.0138 1.3227 1.3227 1.4805 1.4805 1.5162 1.5162 1.6964 1.6964 1.7495 1.7495 1.8304 1.8304 1.9033 1.9033 2.0128 2.0128 2.1048 2.1048 2.2673 2.2673 2.3004 2.3004 7.5113 7.5113 8.0670 8.0670 9.0095 9.0095 9.2367 9.2367 9.2596 9.2596 9.8788 9.8788 9.9963 9.9963 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 0.0000 0.0000 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 0.0000-0.4228 ( 25012 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3449 -17.3449 -17.3032 -17.3032 -16.4642 -16.4642 -16.2760 -16.2760 -15.6698 -15.6698 -15.5658 -15.5658 -14.7960 -14.7960 -14.7054 -14.7054 -4.7805 -4.7805 -4.4959 -4.4959 -3.7023 -3.7023 -3.3255 -3.3255 -3.2142 -3.2142 -3.0479 -3.0479 -2.5293 -2.5293 -2.2923 -2.2923 -2.1590 -2.1590 -1.9328 -1.9328 -1.7648 -1.7648 -1.5552 -1.5552 0.9626 0.9626 1.2872 1.2872 1.4999 1.4999 1.5194 1.5194 1.6708 1.6708 1.7725 1.7725 1.7778 1.7778 2.0328 2.0328 2.0431 2.0431 2.0595 2.0595 2.1757 2.1757 2.1874 2.1874 8.0735 8.0735 8.2957 8.2957 8.7656 8.7656 9.1184 9.1184 9.2437 9.2437 9.5963 9.5964 9.9060 9.9060 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 0.0000 0.0000 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 0.2059-0.0630 ( 25029 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3637 -17.3637 -17.2925 -17.2925 -16.4181 -16.4181 -16.2923 -16.2923 -15.6864 -15.6864 -15.5751 -15.5751 -14.7763 -14.7763 -14.7258 -14.7258 -4.7113 -4.7113 -4.5107 -4.5107 -3.5227 -3.5227 -3.3455 -3.3455 -3.2246 -3.2246 -3.0366 -3.0366 -2.5505 -2.5505 -2.5013 -2.5013 -2.2098 -2.2098 -2.0280 -2.0280 -1.6622 -1.6622 -1.5511 -1.5511 1.0699 1.0699 1.2741 1.2741 1.4500 1.4500 1.4671 1.4671 1.6161 1.6161 1.6585 1.6585 1.7277 1.7277 1.9878 1.9878 2.0288 2.0288 2.0384 2.0384 2.2911 2.2911 2.3841 2.3841 7.4832 7.4832 8.1141 8.1141 9.3617 9.3617 9.4661 9.4661 9.5061 9.5061 9.7397 9.7397 10.1543 10.1543 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 0.0000 0.0000 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 0.2059 0.1484 ( 25051 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3571 -17.3571 -17.2961 -17.2961 -16.4180 -16.4180 -16.2918 -16.2918 -15.6877 -15.6877 -15.5805 -15.5805 -14.7886 -14.7886 -14.7133 -14.7133 -4.7212 -4.7212 -4.4971 -4.4971 -3.5680 -3.5680 -3.3531 -3.3531 -3.1735 -3.1735 -3.0276 -3.0276 -2.5208 -2.5208 -2.4053 -2.4053 -2.2587 -2.2587 -2.0056 -2.0056 -1.6755 -1.6755 -1.5730 -1.5730 1.0204 1.0204 1.2715 1.2715 1.4368 1.4368 1.4848 1.4848 1.6102 1.6102 1.6512 1.6512 1.7888 1.7888 1.9396 1.9396 1.9791 1.9791 2.0355 2.0355 2.2732 2.2732 2.3307 2.3307 7.4894 7.4894 8.0300 8.0300 9.3925 9.3925 9.4921 9.4921 9.5243 9.5243 10.0498 10.0499 10.2296 10.3037 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 0.0000 0.0000 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 0.2059-0.4858 ( 25041 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3455 -17.3455 -17.3020 -17.3020 -16.4273 -16.4273 -16.2899 -16.2899 -15.6759 -15.6759 -15.5933 -15.5933 -14.7973 -14.7973 -14.7050 -14.7050 -4.7154 -4.7154 -4.4961 -4.4961 -3.5919 -3.5919 -3.3050 -3.3050 -3.1789 -3.1789 -3.0431 -3.0431 -2.4658 -2.4658 -2.2691 -2.2691 -2.2392 -2.2392 -2.0074 -2.0074 -1.8092 -1.8092 -1.6001 -1.6001 0.9547 0.9547 1.2143 1.2143 1.4332 1.4332 1.4959 1.4959 1.6478 1.6478 1.6971 1.6971 1.7971 1.7971 1.9348 1.9348 2.0062 2.0062 2.0425 2.0425 2.1793 2.1793 2.2052 2.2052 7.9704 7.9704 8.0944 8.0944 9.1495 9.1495 9.4834 9.4834 9.5832 9.5832 9.9651 9.9651 10.1989 10.1990 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 0.0000 0.0000 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 0.2059-0.2744 ( 25039 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3538 -17.3538 -17.2967 -17.2967 -16.4273 -16.4273 -16.2904 -16.2904 -15.6754 -15.6754 -15.5871 -15.5871 -14.7882 -14.7882 -14.7144 -14.7144 -4.7048 -4.7048 -4.5099 -4.5099 -3.5544 -3.5544 -3.2984 -3.2984 -3.2218 -3.2218 -3.0486 -3.0486 -2.5045 -2.5045 -2.4079 -2.4079 -2.1690 -2.1690 -2.0088 -2.0088 -1.7906 -1.7906 -1.5776 -1.5776 0.9902 0.9902 1.2114 1.2114 1.4605 1.4605 1.4964 1.4964 1.6358 1.6358 1.7127 1.7127 1.7902 1.7902 1.8838 1.8838 2.0556 2.0556 2.0812 2.0812 2.2232 2.2232 2.2370 2.2370 7.9131 7.9131 8.3860 8.3860 8.8701 8.8701 9.3335 9.3335 9.4928 9.4928 9.9843 9.9843 10.1895 10.1895 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 0.0000 0.0000 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 = 0.0000-0.4117 0.1260 ( 25000 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3606 -17.3606 -17.2922 -17.2922 -16.3532 -16.3532 -16.3425 -16.3425 -15.6806 -15.6806 -15.6082 -15.6082 -14.7775 -14.7775 -14.7264 -14.7264 -4.6188 -4.6188 -4.5433 -4.5433 -3.3672 -3.3672 -3.2927 -3.2927 -3.1566 -3.1566 -3.0380 -3.0380 -2.5654 -2.5654 -2.4664 -2.4664 -2.2841 -2.2841 -2.0636 -2.0636 -1.7428 -1.7428 -1.6591 -1.6591 1.0630 1.0630 1.1303 1.1303 1.3813 1.3813 1.4487 1.4487 1.5824 1.5824 1.6400 1.6400 1.7508 1.7508 1.8217 1.8217 2.1132 2.1132 2.1415 2.1415 2.2336 2.2336 2.2750 2.2750 8.0546 8.0546 8.3710 8.3710 8.9766 8.9766 9.5716 9.5716 9.8343 9.8343 9.9685 9.9685 9.9867 9.9868 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 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 k = 0.0000-0.4117 0.3374 ( 25033 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3539 -17.3539 -17.2958 -17.2958 -16.3514 -16.3514 -16.3437 -16.3437 -15.6769 -15.6769 -15.6187 -15.6187 -14.7897 -14.7897 -14.7139 -14.7139 -4.6307 -4.6307 -4.5254 -4.5254 -3.3976 -3.3976 -3.2818 -3.2818 -3.1843 -3.1843 -3.0294 -3.0294 -2.4739 -2.4739 -2.4048 -2.4048 -2.2760 -2.2760 -2.0416 -2.0416 -1.8128 -1.8128 -1.6649 -1.6649 0.9962 0.9962 1.1569 1.1569 1.4244 1.4244 1.4444 1.4444 1.5571 1.5571 1.5830 1.5830 1.7547 1.7547 1.9088 1.9088 1.9773 1.9773 2.1109 2.1109 2.2202 2.2202 2.2841 2.2841 7.9008 7.9008 8.1858 8.1858 9.4144 9.4144 9.6722 9.6722 9.8969 9.8969 9.9315 9.9315 10.1437 10.1437 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 0.0000 0.0000 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 = 0.0000-0.4117-0.2968 ( 25066 PWs) bands (ev): -39.4508 -39.4508 -39.4301 -39.4301 -39.4124 -39.4124 -39.3946 -39.3946 -17.3460 -17.3460 -17.3008 -17.3008 -16.3511 -16.3511 -16.3434 -16.3434 -15.6696 -15.6696 -15.6328 -15.6328 -14.7987 -14.7987 -14.7046 -14.7046 -4.6392 -4.6392 -4.5106 -4.5106 -3.4280 -3.4280 -3.2341 -3.2341 -3.2334 -3.2334 -3.0247 -3.0247 -2.4202 -2.4202 -2.2902 -2.2902 -2.2634 -2.2634 -2.0712 -2.0712 -1.8605 -1.8605 -1.6700 -1.6700 0.9498 0.9498 1.1558 1.1558 1.3710 1.3710 1.4784 1.4784 1.4912 1.4912 1.7132 1.7132 1.8231 1.8231 1.8838 1.8838 1.9285 1.9285 2.0230 2.0230 2.1911 2.1911 2.2358 2.2358 7.8180 7.8180 8.0829 8.0829 9.6110 9.6110 9.8729 9.8729 9.9234 9.9234 10.0967 10.0967 10.3297 10.3297 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 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 25064 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3558 -17.3558 -17.2962 -17.2962 -16.4216 -16.4216 -16.2754 -16.2754 -15.6924 -15.6924 -15.5769 -15.5769 -14.7751 -14.7751 -14.7347 -14.7347 -4.7651 -4.7651 -4.5464 -4.5464 -3.6372 -3.6372 -3.4309 -3.4309 -3.2791 -3.2791 -3.1252 -3.1252 -2.5546 -2.5546 -2.4897 -2.4897 -2.0637 -2.0637 -1.9957 -1.9957 -1.5657 -1.5657 -1.4961 -1.4961 1.1495 1.1495 1.3768 1.3768 1.4524 1.4524 1.5718 1.5718 1.6081 1.6081 1.7620 1.7620 1.8975 1.8975 1.9693 1.9693 2.0051 2.0051 2.0992 2.0992 2.2129 2.2129 2.4138 2.4138 7.5353 7.5353 7.9805 7.9805 8.9181 8.9181 9.3136 9.3136 9.4714 9.4714 9.8990 9.8990 10.0594 10.0595 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 0.0000 0.0000 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 = 0.2000-0.0000 0.2114 ( 25072 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3475 -17.3475 -17.2989 -17.2989 -16.4282 -16.4282 -16.2752 -16.2752 -15.6871 -15.6871 -15.5834 -15.5834 -14.7854 -14.7854 -14.7259 -14.7259 -4.7647 -4.7647 -4.5387 -4.5387 -3.6657 -3.6657 -3.3930 -3.3930 -3.2653 -3.2653 -3.1014 -3.1014 -2.5286 -2.5286 -2.4042 -2.4042 -2.1097 -2.1097 -1.9706 -1.9706 -1.6389 -1.6389 -1.5099 -1.5099 1.1126 1.1126 1.3041 1.3041 1.4325 1.4325 1.6182 1.6182 1.6783 1.6783 1.7575 1.7575 1.8196 1.8196 1.9112 1.9112 2.0755 2.0755 2.0929 2.0929 2.1552 2.1552 2.3434 2.3434 7.8824 7.8824 8.1669 8.1669 8.7819 8.7819 9.2009 9.2009 9.5977 9.5977 9.6392 9.6392 9.9756 9.9756 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 0.0000 0.0000 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 = 0.2000-0.0000-0.4228 ( 25068 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3375 -17.3375 -17.3033 -17.3033 -16.4347 -16.4347 -16.2751 -16.2751 -15.6812 -15.6812 -15.5905 -15.5905 -14.7931 -14.7931 -14.7195 -14.7195 -4.7646 -4.7646 -4.5320 -4.5320 -3.6839 -3.6839 -3.3603 -3.3603 -3.2539 -3.2539 -3.0851 -3.0851 -2.4861 -2.4861 -2.2967 -2.2967 -2.1408 -2.1408 -1.9637 -1.9637 -1.7192 -1.7192 -1.5462 -1.5462 1.0819 1.0819 1.2550 1.2550 1.4310 1.4310 1.6467 1.6467 1.6658 1.6658 1.7512 1.7512 1.7649 1.7649 1.8742 1.8742 2.0453 2.0453 2.1109 2.1109 2.2117 2.2117 2.2560 2.2560 8.2912 8.2912 8.4742 8.4742 8.6143 8.6143 9.2351 9.2351 9.4487 9.4487 9.5083 9.5083 9.9675 9.9677 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 0.0000 0.0000 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 0.2059-0.0630 ( 25053 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3532 -17.3532 -17.2958 -17.2958 -16.3923 -16.3923 -16.2844 -16.2844 -15.6992 -15.6992 -15.6027 -15.6027 -14.7763 -14.7763 -14.7356 -14.7356 -4.7048 -4.7048 -4.5413 -4.5413 -3.5241 -3.5241 -3.3775 -3.3775 -3.2413 -3.2413 -3.1093 -3.1093 -2.5215 -2.5215 -2.4478 -2.4478 -2.1648 -2.1648 -2.0225 -2.0225 -1.6695 -1.6695 -1.5685 -1.5685 1.1436 1.1436 1.2053 1.2053 1.4045 1.4045 1.5525 1.5525 1.6177 1.6177 1.6964 1.6964 1.8664 1.8664 1.9563 1.9563 2.0647 2.0647 2.1005 2.1005 2.1333 2.1333 2.3624 2.3624 7.8603 7.8603 8.2620 8.2620 9.1248 9.1248 9.4296 9.4296 9.5860 9.5860 9.7326 9.7326 10.0279 10.0279 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 0.0000 0.0000 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 0.2059 0.1484 ( 25057 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3476 -17.3476 -17.2983 -17.2983 -16.3923 -16.3923 -16.2837 -16.2837 -15.7005 -15.7005 -15.6075 -15.6075 -14.7868 -14.7868 -14.7258 -14.7258 -4.7119 -4.7119 -4.5275 -4.5275 -3.5635 -3.5635 -3.3664 -3.3664 -3.2129 -3.2129 -3.0923 -3.0923 -2.4746 -2.4746 -2.3649 -2.3649 -2.2450 -2.2450 -2.0139 -2.0139 -1.6714 -1.6714 -1.5771 -1.5771 1.1185 1.1185 1.2535 1.2535 1.3998 1.3998 1.5370 1.5370 1.5959 1.5959 1.6640 1.6640 1.7716 1.7716 2.0003 2.0003 2.0199 2.0199 2.1005 2.1005 2.1477 2.1477 2.3293 2.3293 7.8364 7.8364 8.1451 8.1451 9.1240 9.1240 9.4436 9.4436 9.7285 9.7285 9.8993 9.8993 10.1486 10.1486 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 0.0000 0.0000 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 0.2059-0.4858 ( 25046 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3379 -17.3379 -17.3024 -17.3024 -16.4000 -16.4000 -16.2827 -16.2827 -15.6908 -15.6908 -15.6182 -15.6182 -14.7947 -14.7947 -14.7193 -14.7193 -4.7055 -4.7055 -4.5242 -4.5242 -3.5783 -3.5783 -3.3318 -3.3318 -3.2142 -3.2142 -3.0765 -3.0765 -2.4288 -2.4288 -2.2725 -2.2725 -2.2276 -2.2276 -2.0412 -2.0412 -1.7660 -1.7660 -1.5928 -1.5928 1.0836 1.0836 1.1833 1.1833 1.3952 1.3952 1.5649 1.5649 1.6248 1.6248 1.6824 1.6824 1.7379 1.7379 1.9209 1.9209 1.9748 1.9748 2.1243 2.1243 2.1754 2.1754 2.2603 2.2603 8.1833 8.1833 8.2873 8.2873 9.0293 9.0293 9.5639 9.5639 9.7422 9.7422 9.7937 9.7937 10.1037 10.1037 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 0.0000 0.0000 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 0.2059-0.2744 ( 25052 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3449 -17.3449 -17.2986 -17.2986 -16.3999 -16.3999 -16.2833 -16.2833 -15.6902 -15.6902 -15.6127 -15.6127 -14.7868 -14.7868 -14.7265 -14.7265 -4.6979 -4.6979 -4.5378 -4.5378 -3.5474 -3.5474 -3.3385 -3.3385 -3.2417 -3.2417 -3.0905 -3.0905 -2.4693 -2.4693 -2.3988 -2.3988 -2.1443 -2.1443 -2.0030 -2.0030 -1.7802 -1.7802 -1.5819 -1.5819 1.0906 1.0906 1.1625 1.1625 1.3954 1.3954 1.5989 1.5989 1.6343 1.6343 1.6943 1.6943 1.8698 1.8698 1.9152 1.9152 1.9469 1.9469 2.0959 2.0959 2.2051 2.2051 2.2833 2.2833 8.2675 8.2675 8.6222 8.6222 8.6636 8.6636 9.3833 9.3833 9.7283 9.7283 9.7966 9.7967 9.9257 9.9257 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 0.0000 0.0000 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 = 0.2000-0.4117 0.1260 ( 25020 PWs) bands (ev): -39.4471 -39.4471 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3507 -17.3507 -17.2953 -17.2953 -16.3314 -16.3314 -16.3252 -16.3252 -15.6977 -15.6977 -15.6364 -15.6364 -14.7774 -14.7774 -14.7365 -14.7365 -4.6263 -4.6263 -4.5569 -4.5569 -3.3942 -3.3942 -3.3080 -3.3080 -3.1919 -3.1919 -3.0873 -3.0873 -2.5273 -2.5273 -2.4033 -2.4033 -2.2421 -2.2421 -2.0619 -2.0619 -1.7619 -1.7619 -1.6727 -1.6727 1.0277 1.0277 1.1431 1.1431 1.3311 1.3311 1.5355 1.5355 1.6352 1.6352 1.6855 1.6855 1.8024 1.8024 1.9644 1.9644 1.9956 1.9956 2.0880 2.0880 2.2330 2.2330 2.2618 2.2618 8.3735 8.3735 8.6336 8.6336 8.9137 8.9137 9.5089 9.5089 9.7436 9.7436 9.8313 9.8313 10.0493 10.0494 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 0.0000 0.0000 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 = 0.2000-0.4117 0.3374 ( 25023 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3450 -17.3450 -17.2979 -17.2979 -16.3308 -16.3308 -16.3252 -16.3252 -15.6950 -15.6950 -15.6453 -15.6453 -14.7882 -14.7882 -14.7265 -14.7265 -4.6337 -4.6337 -4.5410 -4.5410 -3.4103 -3.4103 -3.3047 -3.3047 -3.2020 -3.2020 -3.0686 -3.0686 -2.4553 -2.4553 -2.3625 -2.3625 -2.2534 -2.2534 -2.0533 -2.0533 -1.8121 -1.8121 -1.6663 -1.6663 1.0827 1.0827 1.1212 1.1212 1.3459 1.3459 1.4857 1.4857 1.5912 1.5912 1.6264 1.6264 1.7620 1.7620 1.9238 1.9238 2.0166 2.0166 2.1295 2.1295 2.1932 2.1932 2.2665 2.2665 8.1830 8.1830 8.3776 8.3776 9.3712 9.3712 9.6388 9.6388 9.8430 9.8430 9.8988 9.8988 10.2022 10.2022 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 0.0000 0.0000 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 = 0.2000-0.4117-0.2968 ( 25046 PWs) bands (ev): -39.4472 -39.4472 -39.4269 -39.4269 -39.4160 -39.4160 -39.3980 -39.3980 -17.3383 -17.3383 -17.3015 -17.3015 -16.3317 -16.3317 -16.3236 -16.3236 -15.6894 -15.6894 -15.6571 -15.6571 -14.7962 -14.7962 -14.7192 -14.7192 -4.6388 -4.6388 -4.5274 -4.5274 -3.4280 -3.4280 -3.2896 -3.2896 -3.2124 -3.2124 -3.0524 -3.0524 -2.4061 -2.4061 -2.2865 -2.2865 -2.2470 -2.2470 -2.1194 -2.1194 -1.8212 -1.8212 -1.6612 -1.6612 1.0862 1.0862 1.1396 1.1396 1.3317 1.3317 1.4984 1.4984 1.5525 1.5525 1.6101 1.6101 1.6845 1.6845 1.9001 1.9001 2.0557 2.0557 2.1019 2.1019 2.1978 2.1978 2.2199 2.2199 8.0809 8.0809 8.2638 8.2638 9.5697 9.5697 9.7097 9.7097 10.0382 10.0382 10.0673 10.0673 10.2853 10.2853 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 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 25028 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3311 -17.3311 -17.3086 -17.3086 -16.3553 -16.3553 -16.2940 -16.2940 -15.6893 -15.6893 -15.6398 -15.6398 -14.7700 -14.7700 -14.7545 -14.7545 -4.7181 -4.7181 -4.6352 -4.6352 -3.5971 -3.5971 -3.5090 -3.5090 -3.3022 -3.3022 -3.2473 -3.2473 -2.4920 -2.4920 -2.4443 -2.4443 -1.9956 -1.9956 -1.9708 -1.9708 -1.5650 -1.5650 -1.5314 -1.5314 1.2909 1.2909 1.3522 1.3522 1.4410 1.4410 1.6465 1.6465 1.6549 1.6549 1.7251 1.7251 1.8512 1.8512 1.9301 1.9301 2.0972 2.0972 2.1074 2.1074 2.2601 2.2601 2.3455 2.3455 8.1177 8.1177 8.1960 8.1960 8.9688 8.9688 9.1023 9.1023 9.3630 9.3630 9.4118 9.4118 10.4099 10.4099 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 0.0000 0.0000 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 = 0.4000-0.0000 0.2114 ( 25067 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3265 -17.3265 -17.3080 -17.3080 -16.3589 -16.3589 -16.2952 -16.2952 -15.6877 -15.6877 -15.6430 -15.6430 -14.7751 -14.7751 -14.7523 -14.7523 -4.7135 -4.7135 -4.6265 -4.6265 -3.6109 -3.6109 -3.4810 -3.4810 -3.3052 -3.3052 -3.2002 -3.2002 -2.4507 -2.4507 -2.3881 -2.3881 -2.0613 -2.0613 -1.9816 -1.9816 -1.5957 -1.5957 -1.5274 -1.5274 1.2575 1.2575 1.3258 1.3258 1.4279 1.4279 1.5059 1.5059 1.6947 1.6947 1.7741 1.7741 1.8533 1.8533 1.9561 1.9561 2.0652 2.0652 2.1358 2.1358 2.1875 2.1875 2.2929 2.2929 8.2474 8.2474 8.4048 8.4048 8.9627 8.9627 9.1209 9.1209 9.3511 9.3511 9.5260 9.5260 10.3277 10.3278 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 0.0000 0.0000 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 = 0.4000-0.0000-0.4228 ( 25106 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3214 -17.3214 -17.3080 -17.3080 -16.3624 -16.3624 -16.2963 -16.2963 -15.6859 -15.6859 -15.6464 -15.6464 -14.7793 -14.7793 -14.7510 -14.7510 -4.7094 -4.7094 -4.6191 -4.6191 -3.6105 -3.6105 -3.4745 -3.4745 -3.2694 -3.2694 -3.1841 -3.1841 -2.3938 -2.3938 -2.3247 -2.3247 -2.0955 -2.0955 -2.0312 -2.0312 -1.6163 -1.6163 -1.5481 -1.5481 1.2570 1.2570 1.2693 1.2693 1.3892 1.3892 1.4415 1.4415 1.6680 1.6680 1.8389 1.8389 1.8519 1.8519 1.9503 1.9503 2.0813 2.0813 2.1056 2.1056 2.1529 2.1529 2.2526 2.2526 8.3298 8.3298 8.7399 8.7399 8.8315 8.8315 9.1594 9.1594 9.5057 9.5057 9.6700 9.6700 10.1152 10.1152 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 0.0000 0.0000 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 0.2059-0.0630 ( 25052 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3296 -17.3296 -17.3078 -17.3078 -16.3324 -16.3324 -16.2864 -16.2864 -15.7065 -15.7065 -15.6648 -15.6648 -14.7712 -14.7712 -14.7557 -14.7557 -4.6745 -4.6745 -4.6096 -4.6096 -3.5042 -3.5042 -3.4289 -3.4289 -3.2959 -3.2959 -3.2024 -3.2024 -2.4609 -2.4609 -2.4180 -2.4180 -2.0579 -2.0579 -2.0140 -2.0140 -1.6666 -1.6666 -1.6153 -1.6153 1.1403 1.1403 1.1966 1.1966 1.4497 1.4497 1.6348 1.6348 1.6933 1.6933 1.7743 1.7743 1.8307 1.8307 1.8826 1.8826 2.0542 2.0542 2.1268 2.1268 2.2166 2.2166 2.3021 2.3021 8.3644 8.3644 8.4396 8.4396 9.1656 9.1656 9.3189 9.3189 9.4690 9.4690 9.5472 9.5472 10.3276 10.3277 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 0.0000 0.0000 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 0.2059 0.1484 ( 25064 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3264 -17.3264 -17.3077 -17.3077 -16.3322 -16.3322 -16.2859 -16.2859 -15.7084 -15.7084 -15.6681 -15.6681 -14.7763 -14.7763 -14.7529 -14.7529 -4.6730 -4.6730 -4.6000 -4.6000 -3.5217 -3.5217 -3.4055 -3.4055 -3.2789 -3.2789 -3.2031 -3.2031 -2.3983 -2.3983 -2.3439 -2.3439 -2.1679 -2.1679 -2.0558 -2.0558 -1.6412 -1.6412 -1.5924 -1.5924 1.2220 1.2220 1.2613 1.2613 1.4004 1.4004 1.5017 1.5017 1.6383 1.6383 1.7592 1.7592 1.8223 1.8223 1.8462 1.8462 2.0450 2.0450 2.1176 2.1176 2.2341 2.2341 2.2856 2.2856 8.2864 8.2864 8.3704 8.3704 9.1598 9.1598 9.3307 9.3307 9.6752 9.6752 9.7282 9.7282 10.5801 10.5801 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 0.0000 0.0000 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 0.2059-0.4858 ( 25103 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3214 -17.3214 -17.3076 -17.3076 -16.3361 -16.3361 -16.2867 -16.2867 -15.7050 -15.7050 -15.6729 -15.6729 -14.7807 -14.7807 -14.7515 -14.7515 -4.6656 -4.6656 -4.5930 -4.5930 -3.5182 -3.5182 -3.4059 -3.4059 -3.2445 -3.2445 -3.1688 -3.1688 -2.3559 -2.3559 -2.2919 -2.2919 -2.1908 -2.1908 -2.1200 -2.1200 -1.6643 -1.6643 -1.5961 -1.5961 1.1882 1.1882 1.2748 1.2748 1.3326 1.3326 1.4605 1.4605 1.5967 1.5967 1.7908 1.7908 1.8273 1.8273 1.8654 1.8654 2.0142 2.0142 2.1253 2.1253 2.1824 2.1824 2.2558 2.2558 8.4156 8.4156 8.5837 8.5837 9.2040 9.2040 9.3891 9.3891 9.6647 9.6647 9.8447 9.8447 10.3468 10.3468 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 0.0000 0.0000 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 0.2059-0.2744 ( 25046 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3250 -17.3250 -17.3072 -17.3072 -16.3362 -16.3362 -16.2872 -16.2872 -15.7034 -15.7034 -15.6693 -15.6693 -14.7766 -14.7766 -14.7533 -14.7533 -4.6669 -4.6669 -4.6021 -4.6021 -3.5110 -3.5110 -3.4128 -3.4128 -3.2786 -3.2786 -3.1604 -3.1604 -2.4339 -2.4339 -2.3828 -2.3828 -2.0962 -2.0962 -2.0194 -2.0194 -1.7066 -1.7066 -1.6113 -1.6113 1.0991 1.0991 1.2090 1.2090 1.4188 1.4188 1.5152 1.5152 1.6828 1.6828 1.8097 1.8097 1.8604 1.8604 1.9009 1.9009 2.0457 2.0457 2.1198 2.1198 2.1617 2.1617 2.2581 2.2581 8.6192 8.6192 8.8394 8.8394 8.9351 8.9351 9.0851 9.0851 9.5160 9.5160 9.6947 9.6947 10.2852 10.2852 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 0.0000 0.0000 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 = 0.4000-0.4117 0.1260 ( 25026 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3281 -17.3281 -17.3070 -17.3070 -16.2934 -16.2934 -16.2929 -16.2929 -15.7203 -15.7203 -15.6949 -15.6949 -14.7724 -14.7724 -14.7570 -14.7570 -4.6239 -4.6239 -4.5929 -4.5929 -3.4090 -3.4090 -3.3546 -3.3546 -3.2292 -3.2292 -3.1754 -3.1754 -2.4445 -2.4445 -2.3865 -2.3865 -2.1142 -2.1142 -2.0627 -2.0627 -1.7734 -1.7734 -1.7199 -1.7199 0.9707 0.9707 1.0885 1.0885 1.4494 1.4494 1.6279 1.6279 1.7092 1.7092 1.7605 1.7605 1.8388 1.8388 1.8567 1.8567 2.0302 2.0302 2.1433 2.1433 2.1800 2.1800 2.2589 2.2589 8.8141 8.8141 8.8414 8.8414 8.9790 8.9790 9.2340 9.2340 9.7206 9.7206 9.8789 9.8789 10.4487 10.4488 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 0.0000 0.0000 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 = 0.4000-0.4117 0.3374 ( 25064 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3249 -17.3249 -17.3069 -17.3069 -16.2940 -16.2940 -16.2913 -16.2913 -15.7208 -15.7208 -15.6998 -15.6998 -14.7778 -14.7778 -14.7540 -14.7540 -4.6221 -4.6221 -4.5826 -4.5826 -3.4080 -3.4080 -3.3465 -3.3465 -3.2225 -3.2225 -3.1526 -3.1526 -2.4077 -2.4077 -2.3500 -2.3500 -2.1848 -2.1848 -2.0967 -2.0967 -1.7616 -1.7616 -1.6879 -1.6879 1.0480 1.0480 1.1441 1.1441 1.4336 1.4336 1.4679 1.4679 1.6345 1.6345 1.7388 1.7388 1.8066 1.8066 1.8681 1.8681 2.0126 2.0126 2.1391 2.1391 2.2020 2.2020 2.2580 2.2580 8.5867 8.5867 8.6565 8.6565 9.3205 9.3205 9.5299 9.5299 9.7732 9.7732 9.8096 9.8096 10.5023 10.5024 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 0.0000 0.0000 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 = 0.4000-0.4117-0.2968 ( 25072 PWs) bands (ev): -39.4377 -39.4377 -39.4262 -39.4262 -39.4174 -39.4174 -39.4068 -39.4068 -17.3214 -17.3214 -17.3072 -17.3072 -16.2945 -16.2945 -16.2900 -16.2900 -15.7201 -15.7201 -15.7059 -15.7059 -14.7820 -14.7820 -14.7521 -14.7521 -4.6195 -4.6195 -4.5731 -4.5731 -3.4021 -3.4021 -3.3454 -3.3454 -3.2035 -3.2035 -3.1329 -3.1329 -2.3637 -2.3637 -2.2990 -2.2990 -2.2279 -2.2279 -2.2065 -2.2065 -1.7239 -1.7239 -1.6599 -1.6599 1.1678 1.1678 1.1874 1.1874 1.3404 1.3404 1.4210 1.4210 1.5557 1.5557 1.6985 1.6985 1.7899 1.7899 1.8627 1.8627 1.9612 1.9612 2.1274 2.1274 2.2338 2.2338 2.2411 2.2411 8.5226 8.5226 8.5447 8.5447 9.4878 9.4878 9.6218 9.6218 9.9123 9.9123 9.9321 9.9321 10.5746 10.5746 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 0.0000 0.0000 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 4.3467 ev ! total energy = -339.55260631 Ry Harris-Foulkes estimate = -339.55260632 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.01543401 Ry hartree contribution = 107.40957618 Ry xc contribution = -78.41116451 Ry ewald contribution = -208.53558397 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsLi2xHOx3.save init_run : 7.70s CPU 7.92s WALL ( 1 calls) electrons : 297.14s CPU 300.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.92s CPU 7.06s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 260.01s CPU 262.70s WALL ( 15 calls) sum_band : 33.80s CPU 34.10s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.15s CPU 0.15s WALL ( 16 calls) newd : 3.16s CPU 3.18s WALL ( 16 calls) mix_rho : 0.12s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.98s WALL ( 930 calls) cegterg : 243.32s CPU 245.45s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.81s WALL ( 450 calls) addusdens : 0.24s CPU 0.25s WALL ( 15 calls) Called by *egterg: h_psi : 178.48s CPU 180.52s WALL ( 2168 calls) s_psi : 6.67s CPU 6.63s WALL ( 2168 calls) g_psi : 0.34s CPU 0.31s WALL ( 1688 calls) cdiaghg : 36.41s CPU 36.25s WALL ( 2138 calls) cegterg:over : 9.82s CPU 9.88s WALL ( 1688 calls) cegterg:upda : 8.52s CPU 8.70s WALL ( 1688 calls) cegterg:last : 2.70s CPU 2.72s WALL ( 453 calls) cdiaghg:chol : 1.62s CPU 1.67s WALL ( 2138 calls) cdiaghg:inve : 1.16s CPU 1.11s WALL ( 2138 calls) cdiaghg:para : 2.23s CPU 2.19s WALL ( 4276 calls) Called by h_psi: h_psi:vloc : 156.90s CPU 158.93s WALL ( 2168 calls) h_psi:vnl : 21.20s CPU 21.16s WALL ( 2168 calls) add_vuspsi : 11.23s CPU 11.29s WALL ( 2168 calls) General routines calbec : 13.23s CPU 13.19s WALL ( 2618 calls) fft : 0.22s CPU 0.24s WALL ( 300 calls) fftw : 176.08s CPU 178.49s WALL ( 510636 calls) Parallel routines fft_scatter : 88.08s CPU 89.35s WALL ( 510936 calls) PWSCF : 5m15.77s CPU 5m22.31s WALL This run was terminated on: 14:37:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=