Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:58 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 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 65 64 17 2755 2698 391 Max 66 65 18 2760 2717 396 Sum 2347 2327 645 99261 97517 14185 bravais-lattice index = 14 lattice parameter (alat) = 9.4071 a.u. unit-cell volume = 1008.4575 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.407056 celldm(2)= 1.033146 celldm(3)= 1.172559 celldm(4)= 0.000000 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 1.033146 0.000000 ) a(3) = ( 0.000000 0.000000 1.172559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.967918 -0.000000 ) b(3) = ( 0.000000 0.000000 0.852835 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5862796 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5165729 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5165729 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5862796 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5862796 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5165729 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5165729 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5862796 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2132088), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4264177), wk = 0.0100000 k( 4) = ( 0.0000000 0.1935835 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1935835 0.2132088), wk = 0.0400000 k( 6) = ( 0.0000000 0.1935835 -0.4264177), wk = 0.0200000 k( 7) = ( 0.0000000 0.3871670 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3871670 0.2132088), wk = 0.0400000 k( 9) = ( 0.0000000 0.3871670 -0.4264177), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2132088), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.4264177), wk = 0.0200000 k( 13) = ( 0.2000000 0.1935835 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1935835 0.2132088), wk = 0.0800000 k( 15) = ( 0.2000000 0.1935835 -0.4264177), wk = 0.0400000 k( 16) = ( 0.2000000 0.3871670 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3871670 0.2132088), wk = 0.0800000 k( 18) = ( 0.2000000 0.3871670 -0.4264177), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2132088), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.4264177), wk = 0.0200000 k( 22) = ( 0.4000000 0.1935835 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1935835 0.2132088), wk = 0.0800000 k( 24) = ( 0.4000000 0.1935835 -0.4264177), wk = 0.0400000 k( 25) = ( 0.4000000 0.3871670 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3871670 0.2132088), wk = 0.0800000 k( 27) = ( 0.4000000 0.3871670 -0.4264177), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 99261 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 97517 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 696, 76) NL pseudopotentials 1.25 Mb ( 348, 236) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2757) G-vector shells 0.01 Mb ( 1382) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 696, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.55 Mb ( 236, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.92360, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 87.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 17.1 secs total energy = -313.22656085 Ry Harris-Foulkes estimate = -314.45081629 Ry estimated scf accuracy < 1.66019441 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.4 secs total energy = -313.62429370 Ry Harris-Foulkes estimate = -314.44266844 Ry estimated scf accuracy < 1.67023989 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.1 total cpu time spent up to now is 35.2 secs total energy = -313.68271249 Ry Harris-Foulkes estimate = -313.78572151 Ry estimated scf accuracy < 0.18464540 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 4.7 total cpu time spent up to now is 48.4 secs total energy = -313.94469262 Ry Harris-Foulkes estimate = -314.07781502 Ry estimated scf accuracy < 0.37882769 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.6 total cpu time spent up to now is 55.5 secs total energy = -313.92927366 Ry Harris-Foulkes estimate = -313.96241614 Ry estimated scf accuracy < 0.10863101 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.1 secs total energy = -313.97050592 Ry Harris-Foulkes estimate = -313.97101681 Ry estimated scf accuracy < 0.00126553 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 7.6 total cpu time spent up to now is 80.6 secs total energy = -313.97109592 Ry Harris-Foulkes estimate = -313.97121569 Ry estimated scf accuracy < 0.00023238 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.1 total cpu time spent up to now is 90.4 secs total energy = -313.97115223 Ry Harris-Foulkes estimate = -313.97117713 Ry estimated scf accuracy < 0.00003892 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-08, avg # of iterations = 4.1 total cpu time spent up to now is 102.2 secs total energy = -313.97116999 Ry Harris-Foulkes estimate = -313.97118208 Ry estimated scf accuracy < 0.00003410 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 109.1 secs total energy = -313.97116798 Ry Harris-Foulkes estimate = -313.97117179 Ry estimated scf accuracy < 0.00000878 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.1 total cpu time spent up to now is 119.4 secs total energy = -313.97117282 Ry Harris-Foulkes estimate = -313.97117329 Ry estimated scf accuracy < 0.00000142 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.3 total cpu time spent up to now is 126.4 secs total energy = -313.97117273 Ry Harris-Foulkes estimate = -313.97117291 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 138.0 secs total energy = -313.97117296 Ry Harris-Foulkes estimate = -313.97117297 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.1 total cpu time spent up to now is 145.4 secs total energy = -313.97117295 Ry Harris-Foulkes estimate = -313.97117296 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 154.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12171 PWs) bands (ev): -22.1148 -22.1148 -22.0328 -22.0328 -16.0340 -16.0340 -16.0049 -16.0049 -15.9949 -15.9949 -15.8368 -15.8368 -12.8430 -12.8430 -12.5814 -12.5814 -4.1983 -4.1983 -4.1747 -4.1747 -4.0582 -4.0582 -3.5091 -3.5091 -2.5255 -2.5255 -2.4494 -2.4494 -2.4230 -2.4230 -2.3705 -2.3705 -1.4903 -1.4903 -1.2447 -1.2447 -0.4412 -0.4412 -0.0223 -0.0223 -0.0103 -0.0103 0.3709 0.3709 2.5226 2.5226 2.8367 2.8367 2.9649 2.9649 3.0398 3.0398 3.2389 3.2389 3.3440 3.3440 3.4883 3.4883 3.7589 3.7589 5.0289 5.0289 5.1371 5.1371 9.1006 9.1006 9.6174 9.6174 11.3882 11.3882 11.8467 11.8467 12.1001 12.1001 12.1110 12.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2132 ( 12213 PWs) bands (ev): -22.1025 -22.1025 -22.0445 -22.0445 -16.0289 -16.0289 -16.0007 -16.0007 -15.9847 -15.9847 -15.8673 -15.8673 -12.7965 -12.7965 -12.6115 -12.6115 -4.2538 -4.2538 -4.1939 -4.1939 -4.0873 -4.0873 -3.6182 -3.6182 -2.6190 -2.6190 -2.5135 -2.5135 -2.3436 -2.3436 -2.2872 -2.2872 -1.3606 -1.3606 -1.1308 -1.1308 -0.2163 -0.2163 0.0483 0.0483 0.1365 0.1365 0.3827 0.3827 2.7175 2.7175 2.8359 2.8359 2.8922 2.8922 2.9092 2.9092 3.0838 3.0838 3.1759 3.1759 3.2904 3.2904 3.5835 3.5835 4.9162 4.9162 4.9981 4.9981 9.1741 9.1741 9.5098 9.5098 11.7308 11.7308 12.3046 12.3046 12.3629 12.3629 12.4916 12.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4264 ( 12204 PWs) bands (ev): -22.0732 -22.0732 -22.0732 -22.0732 -16.0148 -16.0148 -16.0148 -16.0148 -15.9315 -15.9315 -15.9315 -15.9315 -12.6959 -12.6959 -12.6959 -12.6959 -4.3065 -4.3065 -4.3065 -4.3065 -3.8641 -3.8641 -3.8641 -3.8641 -2.6243 -2.6243 -2.6243 -2.6243 -2.2754 -2.2754 -2.2754 -2.2754 -1.1209 -1.1209 -1.1209 -1.1209 0.1522 0.1522 0.1522 0.1522 0.2932 0.2932 0.2932 0.2932 2.6921 2.6921 2.6921 2.6921 2.9673 2.9673 2.9673 2.9673 3.0284 3.0284 3.0284 3.0284 3.1620 3.1620 3.1620 3.1620 4.8463 4.8463 4.8463 4.8463 9.3328 9.3328 9.3328 9.3328 12.2635 12.2635 12.2635 12.2635 13.0149 13.0150 13.0150 13.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1936-0.0000 ( 12180 PWs) bands (ev): -22.1065 -22.1065 -22.0402 -22.0402 -16.0297 -16.0297 -15.9983 -15.9983 -15.9886 -15.9886 -15.8530 -15.8530 -12.8210 -12.8210 -12.6098 -12.6098 -4.3181 -4.3181 -4.2302 -4.2302 -3.8525 -3.8525 -3.5442 -3.5442 -2.5194 -2.5194 -2.4486 -2.4486 -2.4067 -2.4067 -2.3648 -2.3648 -1.5337 -1.5337 -1.2770 -1.2770 -0.4420 -0.4420 -0.1749 -0.1749 0.0720 0.0720 0.2879 0.2879 2.6695 2.6695 2.9468 2.9468 3.0316 3.0316 3.0807 3.0807 3.2449 3.2449 3.3730 3.3730 3.5020 3.5020 3.7311 3.7311 5.0243 5.0243 5.1311 5.1311 9.0652 9.0652 9.3978 9.3978 11.6319 11.6319 12.0599 12.0599 12.3152 12.3152 12.5583 12.5583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1936 0.2132 ( 12169 PWs) bands (ev): -22.0964 -22.0964 -22.0495 -22.0495 -16.0251 -16.0251 -16.0026 -16.0026 -15.9743 -15.9743 -15.8789 -15.8789 -12.7809 -12.7809 -12.6315 -12.6315 -4.3519 -4.3519 -4.2988 -4.2988 -3.8805 -3.8805 -3.6262 -3.6262 -2.6095 -2.6095 -2.4980 -2.4980 -2.3522 -2.3522 -2.3222 -2.3222 -1.3986 -1.3986 -1.1288 -1.1288 -0.2334 -0.2334 -0.0182 -0.0182 0.1518 0.1518 0.3351 0.3351 2.7240 2.7240 2.8257 2.8257 2.9727 2.9727 3.0764 3.0764 3.1483 3.1483 3.1847 3.1847 3.3397 3.3397 3.6142 3.6142 4.9036 4.9036 4.9888 4.9888 9.1137 9.1137 9.3209 9.3209 11.9460 11.9460 12.3617 12.3617 12.4997 12.4997 13.0185 13.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1936-0.4264 ( 12226 PWs) bands (ev): -22.0726 -22.0726 -22.0726 -22.0726 -16.0137 -16.0137 -16.0136 -16.0136 -15.9325 -15.9325 -15.9325 -15.9325 -12.6971 -12.6971 -12.6971 -12.6971 -4.3894 -4.3894 -4.3796 -4.3796 -3.7921 -3.7921 -3.7822 -3.7822 -2.6277 -2.6277 -2.5973 -2.5973 -2.3186 -2.3186 -2.3092 -2.3092 -1.2232 -1.2232 -1.0285 -1.0285 0.0051 0.0051 0.1246 0.1246 0.3172 0.3172 0.3797 0.3797 2.6929 2.6929 2.7025 2.7025 2.8266 2.8266 2.8372 2.8372 3.1629 3.1629 3.1718 3.1718 3.3372 3.3372 3.3607 3.3607 4.8262 4.8262 4.8322 4.8322 9.2066 9.2066 9.2125 9.2125 12.4615 12.4615 12.4671 12.4671 13.0906 13.0906 13.0927 13.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3872-0.0000 ( 12212 PWs) bands (ev): -22.0853 -22.0853 -22.0600 -22.0600 -16.0190 -16.0190 -16.0070 -16.0070 -15.9469 -15.9469 -15.8951 -15.8951 -12.7607 -12.7607 -12.6803 -12.6803 -4.3692 -4.3692 -4.3158 -4.3158 -3.6677 -3.6677 -3.5969 -3.5969 -2.5149 -2.5149 -2.4323 -2.4323 -2.3948 -2.3948 -2.3781 -2.3781 -1.5059 -1.5059 -1.3818 -1.3818 -0.4372 -0.4372 -0.3346 -0.3346 0.1010 0.1010 0.1676 0.1676 2.8770 2.8770 2.9497 2.9497 3.1863 3.1863 3.2633 3.2633 3.3258 3.3258 3.4402 3.4402 3.5121 3.5121 3.6341 3.6341 5.0433 5.0433 5.0962 5.0962 9.0272 9.0272 9.1199 9.1199 12.0769 12.0769 12.4565 12.4565 12.6496 12.6496 13.3520 13.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3872 0.2132 ( 12202 PWs) bands (ev): -22.0811 -22.0811 -22.0632 -22.0632 -16.0166 -16.0166 -16.0082 -16.0082 -15.9458 -15.9458 -15.9092 -15.9092 -12.7383 -12.7383 -12.6814 -12.6814 -4.4269 -4.4269 -4.3877 -4.3877 -3.7053 -3.7053 -3.6441 -3.6441 -2.5735 -2.5735 -2.4814 -2.4814 -2.4058 -2.4058 -2.3790 -2.3790 -1.3557 -1.3557 -1.1954 -1.1954 -0.2517 -0.2517 -0.0617 -0.0617 0.1164 0.1164 0.2481 0.2481 2.7790 2.7790 2.8158 2.8158 3.0388 3.0388 3.1256 3.1256 3.3394 3.3394 3.4017 3.4017 3.4345 3.4345 3.5936 3.5936 4.9012 4.9012 4.9510 4.9510 9.0247 9.0247 9.0752 9.0752 12.3531 12.3531 12.6560 12.6560 12.7433 12.7433 13.3267 13.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3872-0.4264 ( 12162 PWs) bands (ev): -22.0716 -22.0716 -22.0716 -22.0716 -16.0118 -16.0118 -16.0118 -16.0118 -15.9340 -15.9340 -15.9340 -15.9340 -12.6992 -12.6992 -12.6992 -12.6992 -4.4774 -4.4774 -4.4718 -4.4718 -3.7032 -3.7032 -3.6964 -3.6964 -2.5994 -2.5994 -2.5667 -2.5667 -2.4110 -2.4110 -2.3869 -2.3869 -1.1783 -1.1783 -1.0663 -1.0663 -0.0229 -0.0229 0.0448 0.0448 0.3298 0.3298 0.3676 0.3676 2.7141 2.7141 2.7321 2.7321 2.7523 2.7523 2.7700 2.7700 3.3631 3.3631 3.3800 3.3800 3.5070 3.5070 3.5302 3.5302 4.7924 4.7924 4.7965 4.7965 9.0266 9.0266 9.0307 9.0307 12.7368 12.7368 12.7377 12.7377 13.1832 13.1832 13.1961 13.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12187 PWs) bands (ev): -22.1119 -22.1119 -22.0311 -22.0311 -16.0560 -16.0560 -16.0050 -16.0050 -16.0022 -16.0022 -15.8365 -15.8365 -12.8143 -12.8143 -12.5747 -12.5747 -4.2769 -4.2769 -4.1248 -4.1248 -4.0057 -4.0057 -3.4804 -3.4804 -2.8028 -2.8028 -2.5328 -2.5328 -2.3481 -2.3481 -2.3112 -2.3112 -1.4223 -1.4223 -1.1810 -1.1810 -0.4424 -0.4424 -0.0085 -0.0085 0.1162 0.1162 0.3203 0.3203 2.5422 2.5422 2.7817 2.7817 2.9574 2.9574 3.0936 3.0936 3.1487 3.1487 3.3601 3.3601 3.4103 3.4103 3.7413 3.7413 5.0704 5.0704 5.1121 5.1121 8.9436 8.9436 9.6203 9.6203 11.7549 11.7549 11.8311 11.8311 12.3342 12.3342 12.4417 12.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2132 ( 12200 PWs) bands (ev): -22.0999 -22.0999 -22.0427 -22.0427 -16.0478 -16.0478 -16.0109 -16.0109 -15.9827 -15.9827 -15.8655 -15.8655 -12.7769 -12.7769 -12.6076 -12.6076 -4.2646 -4.2646 -4.1022 -4.1022 -4.0333 -4.0333 -3.5847 -3.5847 -2.7341 -2.7341 -2.5948 -2.5948 -2.3518 -2.3518 -2.2731 -2.2731 -1.3761 -1.3761 -1.1410 -1.1410 -0.2964 -0.2964 0.0304 0.0304 0.1048 0.1048 0.3824 0.3824 2.6603 2.6603 2.7248 2.7248 2.8879 2.8879 2.9699 2.9699 3.1312 3.1312 3.3113 3.3113 3.3820 3.3820 3.5746 3.5746 4.9819 4.9819 5.0132 5.0132 9.0544 9.0544 9.5120 9.5120 12.1160 12.1160 12.2583 12.2583 12.5656 12.5656 12.6685 12.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4264 ( 12174 PWs) bands (ev): -22.0710 -22.0710 -22.0710 -22.0710 -16.0285 -16.0285 -16.0285 -16.0285 -15.9285 -15.9285 -15.9285 -15.9285 -12.6900 -12.6900 -12.6900 -12.6900 -4.2121 -4.2121 -4.2121 -4.2121 -3.8203 -3.8203 -3.8203 -3.8203 -2.6854 -2.6854 -2.6854 -2.6854 -2.2928 -2.2928 -2.2928 -2.2928 -1.1945 -1.1945 -1.1945 -1.1945 0.0243 0.0243 0.0243 0.0243 0.1807 0.1807 0.1807 0.1807 2.7229 2.7229 2.7229 2.7229 3.0229 3.0229 3.0229 3.0229 3.1168 3.1168 3.1168 3.1168 3.2703 3.2703 3.2703 3.2703 4.9150 4.9150 4.9150 4.9150 9.2899 9.2899 9.2899 9.2899 12.5614 12.5614 12.5614 12.5614 13.0197 13.0197 13.0197 13.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1936-0.0000 ( 12193 PWs) bands (ev): -22.1039 -22.1039 -22.0385 -22.0385 -16.0493 -16.0493 -16.0074 -16.0074 -15.9872 -15.9872 -15.8525 -15.8525 -12.7967 -12.7967 -12.6032 -12.6032 -4.3265 -4.3265 -4.2566 -4.2566 -3.8047 -3.8047 -3.5211 -3.5211 -2.7478 -2.7478 -2.5290 -2.5290 -2.3817 -2.3817 -2.3332 -2.3332 -1.4338 -1.4338 -1.1847 -1.1847 -0.4186 -0.4186 -0.0355 -0.0355 0.0939 0.0939 0.2442 0.2442 2.6705 2.6705 2.8698 2.8698 2.9503 2.9503 3.0907 3.0907 3.2331 3.2331 3.3731 3.3731 3.4056 3.4056 3.7222 3.7222 5.0665 5.0665 5.1095 5.1095 8.9390 8.9390 9.4588 9.4588 11.9458 11.9458 11.9942 11.9942 12.6631 12.6631 12.7357 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1936 0.2132 ( 12182 PWs) bands (ev): -22.0939 -22.0939 -22.0477 -22.0477 -16.0422 -16.0422 -16.0124 -16.0124 -15.9721 -15.9721 -15.8771 -15.8771 -12.7653 -12.7653 -12.6285 -12.6285 -4.3104 -4.3104 -4.2448 -4.2448 -3.8481 -3.8481 -3.6195 -3.6195 -2.6909 -2.6909 -2.5696 -2.5696 -2.3821 -2.3821 -2.3168 -2.3168 -1.3979 -1.3979 -1.1268 -1.1268 -0.2862 -0.2862 0.0002 0.0002 0.1085 0.1085 0.3628 0.3628 2.6727 2.6727 2.7572 2.7572 2.9322 2.9322 3.0683 3.0683 3.1644 3.1644 3.3117 3.3117 3.4039 3.4039 3.5899 3.5899 4.9726 4.9726 5.0081 5.0081 9.0348 9.0348 9.3813 9.3813 12.2205 12.2205 12.3019 12.3019 12.8012 12.8012 13.0540 13.0540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1936-0.4264 ( 12196 PWs) bands (ev): -22.0705 -22.0705 -22.0705 -22.0705 -16.0263 -16.0263 -16.0263 -16.0263 -15.9293 -15.9293 -15.9293 -15.9293 -12.6939 -12.6939 -12.6939 -12.6939 -4.2704 -4.2704 -4.2609 -4.2609 -3.8007 -3.8007 -3.7863 -3.7863 -2.6570 -2.6570 -2.6318 -2.6318 -2.3489 -2.3489 -2.3323 -2.3323 -1.2845 -1.2845 -1.1053 -1.1053 -0.1174 -0.1174 0.0150 0.0150 0.2623 0.2623 0.2973 0.2973 2.7306 2.7306 2.7553 2.7553 2.9138 2.9138 2.9220 2.9220 3.1876 3.1876 3.1942 3.1942 3.3737 3.3737 3.4070 3.4070 4.9009 4.9009 4.9055 4.9055 9.2201 9.2201 9.2242 9.2242 12.7177 12.7177 12.7240 12.7240 12.9585 12.9585 12.9708 12.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3872-0.0000 ( 12211 PWs) bands (ev): -22.0831 -22.0831 -22.0581 -22.0581 -16.0334 -16.0334 -16.0174 -16.0174 -15.9458 -15.9458 -15.8943 -15.8943 -12.7457 -12.7457 -12.6720 -12.6720 -4.3803 -4.3803 -4.3446 -4.3446 -3.6431 -3.6431 -3.5774 -3.5774 -2.6185 -2.6185 -2.5043 -2.5043 -2.4655 -2.4655 -2.4024 -2.4024 -1.3716 -1.3716 -1.2570 -1.2570 -0.3401 -0.3401 -0.1669 -0.1669 0.0787 0.0787 0.1499 0.1499 2.8532 2.8532 2.9174 2.9174 3.0895 3.0895 3.1527 3.1527 3.2973 3.2973 3.3593 3.3593 3.4679 3.4679 3.6239 3.6239 5.0708 5.0708 5.0950 5.0950 8.9953 8.9953 9.1847 9.1847 12.3287 12.3287 12.5288 12.5288 12.7410 12.7410 13.2961 13.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3872 0.2132 ( 12195 PWs) bands (ev): -22.0789 -22.0789 -22.0613 -22.0613 -16.0297 -16.0297 -16.0183 -16.0183 -15.9436 -15.9436 -15.9071 -15.9071 -12.7305 -12.7305 -12.6784 -12.6784 -4.3644 -4.3644 -4.3316 -4.3316 -3.7231 -3.7231 -3.6681 -3.6681 -2.6059 -2.6059 -2.5078 -2.5078 -2.4617 -2.4617 -2.3999 -2.3999 -1.3462 -1.3462 -1.1756 -1.1756 -0.2419 -0.2419 -0.0644 -0.0644 0.1520 0.1520 0.2662 0.2662 2.7369 2.7369 2.7764 2.7764 3.0444 3.0444 3.1457 3.1457 3.2875 3.2875 3.3378 3.3378 3.4416 3.4416 3.5646 3.5646 4.9643 4.9643 4.9895 4.9895 9.0454 9.0454 9.1677 9.1677 12.3963 12.3963 12.6818 12.6818 12.7847 12.7847 13.3581 13.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3872-0.4264 ( 12170 PWs) bands (ev): -22.0696 -22.0696 -22.0696 -22.0696 -16.0226 -16.0226 -16.0226 -16.0226 -15.9307 -15.9307 -15.9307 -15.9307 -12.7001 -12.7001 -12.7001 -12.7001 -4.3341 -4.3341 -4.3282 -4.3282 -3.7771 -3.7771 -3.7688 -3.7688 -2.5861 -2.5861 -2.5455 -2.5455 -2.4552 -2.4552 -2.4168 -2.4168 -1.2343 -1.2343 -1.1349 -1.1349 -0.1221 -0.1221 -0.0651 -0.0651 0.3256 0.3256 0.3639 0.3639 2.7555 2.7555 2.7732 2.7732 2.8660 2.8660 2.8752 2.8752 3.2998 3.2998 3.3076 3.3076 3.4865 3.4865 3.5084 3.5084 4.8778 4.8778 4.8807 4.8807 9.1222 9.1222 9.1251 9.1251 12.6364 12.6364 12.6390 12.6390 13.1760 13.1760 13.1903 13.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12170 PWs) bands (ev): -22.1074 -22.1074 -22.0284 -22.0284 -16.0910 -16.0910 -16.0188 -16.0188 -16.0004 -16.0004 -15.8360 -15.8360 -12.7682 -12.7682 -12.5638 -12.5638 -4.4129 -4.4129 -4.0184 -4.0184 -3.9325 -3.9325 -3.4347 -3.4347 -3.0317 -3.0317 -2.5918 -2.5918 -2.3429 -2.3429 -2.3198 -2.3198 -1.4564 -1.4564 -1.0946 -1.0946 -0.3996 -0.3996 0.1524 0.1524 0.2531 0.2531 0.3028 0.3028 2.4759 2.4759 2.5755 2.5755 2.7164 2.7164 2.8474 2.8474 3.3055 3.3055 3.5030 3.5030 3.5862 3.5862 3.7113 3.7113 5.0418 5.0418 5.1776 5.1776 8.6821 8.6821 9.6225 9.6225 11.6160 11.6160 12.4915 12.4915 13.0163 13.0163 13.1890 13.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2132 ( 12162 PWs) bands (ev): -22.0956 -22.0956 -22.0398 -22.0398 -16.0782 -16.0782 -16.0270 -16.0270 -15.9791 -15.9791 -15.8629 -15.8629 -12.7454 -12.7454 -12.6014 -12.6014 -4.2898 -4.2898 -3.9423 -3.9423 -3.9232 -3.9232 -3.5291 -3.5291 -2.9225 -2.9225 -2.6749 -2.6749 -2.3540 -2.3540 -2.3115 -2.3115 -1.4361 -1.4361 -1.1712 -1.1712 -0.3795 -0.3795 -0.0054 -0.0054 0.0998 0.0998 0.3304 0.3304 2.5246 2.5246 2.7382 2.7382 2.7434 2.7434 2.9262 2.9262 3.3357 3.3357 3.4966 3.4966 3.5464 3.5464 3.5902 3.5902 5.0115 5.0115 5.1068 5.1068 8.8511 8.8511 9.5114 9.5114 12.0997 12.0997 12.6603 12.6603 13.1055 13.1055 13.2548 13.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4264 ( 12210 PWs) bands (ev): -22.0675 -22.0675 -22.0675 -22.0675 -16.0503 -16.0503 -16.0503 -16.0503 -15.9238 -15.9238 -15.9238 -15.9238 -12.6807 -12.6807 -12.6807 -12.6807 -4.0370 -4.0370 -4.0370 -4.0370 -3.7434 -3.7434 -3.7434 -3.7434 -2.7924 -2.7924 -2.7924 -2.7924 -2.3351 -2.3351 -2.3351 -2.3351 -1.3225 -1.3225 -1.3225 -1.3225 -0.1961 -0.1961 -0.1961 -0.1961 0.0578 0.0578 0.0578 0.0578 2.7581 2.7581 2.7581 2.7581 3.1192 3.1192 3.1192 3.1192 3.1361 3.1361 3.1361 3.1361 3.5466 3.5466 3.5466 3.5466 5.0115 5.0115 5.0115 5.0115 9.2105 9.2105 9.2105 9.2105 12.8274 12.8274 12.8274 12.8274 13.2070 13.2070 13.2070 13.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1936-0.0000 ( 12186 PWs) bands (ev): -22.0995 -22.0995 -22.0356 -22.0356 -16.0805 -16.0805 -16.0220 -16.0220 -15.9848 -15.9848 -15.8518 -15.8518 -12.7577 -12.7577 -12.5926 -12.5926 -4.4370 -4.4370 -4.2283 -4.2283 -3.7338 -3.7338 -3.4387 -3.4387 -2.9589 -2.9589 -2.5571 -2.5571 -2.4072 -2.4072 -2.3669 -2.3669 -1.3864 -1.3864 -1.1027 -1.1027 -0.3769 -0.3769 0.0923 0.0923 0.2119 0.2119 0.3116 0.3116 2.6043 2.6043 2.6731 2.6731 2.7543 2.7543 2.8610 2.8610 3.3095 3.3095 3.4135 3.4135 3.5282 3.5282 3.7041 3.7041 5.0586 5.0586 5.1633 5.1633 8.7353 8.7353 9.5453 9.5453 11.7733 11.7733 12.6313 12.6313 12.8793 12.8793 13.3231 13.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1936 0.2132 ( 12168 PWs) bands (ev): -22.0899 -22.0899 -22.0447 -22.0447 -16.0695 -16.0695 -16.0281 -16.0281 -15.9684 -15.9684 -15.8743 -15.8743 -12.7401 -12.7401 -12.6238 -12.6238 -4.3101 -4.3101 -4.1215 -4.1215 -3.7797 -3.7797 -3.5488 -3.5488 -2.8585 -2.8585 -2.6112 -2.6112 -2.4224 -2.4224 -2.3701 -2.3701 -1.4084 -1.4084 -1.1498 -1.1498 -0.3560 -0.3560 -0.0246 -0.0246 0.0860 0.0860 0.3997 0.3997 2.6277 2.6277 2.7004 2.7004 2.8439 2.8439 2.9647 2.9647 3.2756 3.2756 3.4548 3.4548 3.5254 3.5254 3.5564 3.5564 5.0226 5.0226 5.0963 5.0963 8.9016 8.9016 9.4720 9.4720 12.0559 12.0559 12.7504 12.7504 12.9582 12.9582 13.3770 13.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1936-0.4264 ( 12168 PWs) bands (ev): -22.0671 -22.0671 -22.0671 -22.0671 -16.0464 -16.0464 -16.0464 -16.0464 -15.9244 -15.9244 -15.9244 -15.9244 -12.6887 -12.6887 -12.6887 -12.6887 -4.0460 -4.0460 -4.0387 -4.0387 -3.8091 -3.8091 -3.7853 -3.7853 -2.7286 -2.7286 -2.7030 -2.7030 -2.4276 -2.4276 -2.3891 -2.3891 -1.3855 -1.3855 -1.2265 -1.2265 -0.2958 -0.2958 -0.1237 -0.1237 0.1597 0.1597 0.1794 0.1794 2.8006 2.8006 2.8370 2.8370 3.0290 3.0290 3.0384 3.0384 3.1838 3.1838 3.1847 3.1847 3.4820 3.4820 3.5332 3.5332 5.0097 5.0097 5.0117 5.0117 9.2330 9.2330 9.2340 9.2340 12.6650 12.6650 12.6685 12.6685 13.2798 13.2798 13.3089 13.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3872-0.0000 ( 12174 PWs) bands (ev): -22.0793 -22.0793 -22.0549 -22.0549 -16.0565 -16.0565 -16.0341 -16.0341 -15.9439 -15.9439 -15.8930 -15.8930 -12.7214 -12.7214 -12.6586 -12.6586 -4.4574 -4.4574 -4.3969 -4.3969 -3.5795 -3.5795 -3.4808 -3.4808 -2.7681 -2.7681 -2.5514 -2.5514 -2.5013 -2.5013 -2.4488 -2.4488 -1.2635 -1.2635 -1.1548 -1.1548 -0.2648 -0.2648 -0.0683 -0.0683 0.1982 0.1982 0.2786 0.2786 2.8072 2.8072 2.8310 2.8310 2.9262 2.9262 2.9587 2.9587 3.1615 3.1615 3.3209 3.3209 3.4329 3.4329 3.6091 3.6091 5.0931 5.0931 5.1303 5.1303 8.9394 8.9394 9.2799 9.2799 12.3409 12.3409 12.5190 12.5190 12.8227 12.8227 13.2720 13.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3872 0.2132 ( 12180 PWs) bands (ev): -22.0754 -22.0754 -22.0581 -22.0581 -16.0505 -16.0505 -16.0348 -16.0348 -15.9399 -15.9399 -15.9039 -15.9039 -12.7180 -12.7180 -12.6737 -12.6737 -4.3235 -4.3235 -4.2643 -4.2643 -3.6857 -3.6857 -3.6033 -3.6033 -2.7356 -2.7356 -2.5947 -2.5947 -2.4853 -2.4853 -2.4356 -2.4356 -1.3328 -1.3328 -1.1707 -1.1707 -0.2546 -0.2546 -0.1292 -0.1292 0.1787 0.1787 0.3996 0.3996 2.7287 2.7287 2.8143 2.8143 3.0063 3.0063 3.0764 3.0764 3.1439 3.1439 3.3189 3.3189 3.4406 3.4406 3.5175 3.5175 5.0454 5.0454 5.0717 5.0717 9.0726 9.0726 9.3155 9.3155 12.1996 12.1996 12.3849 12.3849 12.9690 12.9690 13.1672 13.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3872-0.4264 ( 12184 PWs) bands (ev): -22.0664 -22.0664 -22.0664 -22.0664 -16.0400 -16.0400 -16.0399 -16.0399 -15.9253 -15.9253 -15.9253 -15.9253 -12.7017 -12.7017 -12.7017 -12.7017 -4.0453 -4.0453 -4.0393 -4.0393 -3.8831 -3.8831 -3.8718 -3.8718 -2.6796 -2.6796 -2.6546 -2.6546 -2.4755 -2.4755 -2.4419 -2.4419 -1.3215 -1.3215 -1.2389 -1.2389 -0.2426 -0.2426 -0.1843 -0.1843 0.3083 0.3083 0.3326 0.3326 2.8398 2.8398 2.8709 2.8709 3.0337 3.0337 3.0444 3.0444 3.1997 3.1997 3.2147 3.2147 3.4120 3.4120 3.4432 3.4432 5.0071 5.0071 5.0081 5.0081 9.2795 9.2795 9.2802 9.2802 12.4069 12.4069 12.4074 12.4074 12.7614 12.7614 12.7789 12.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7393 ev ! total energy = -313.97117296 Ry Harris-Foulkes estimate = -313.97117296 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.74658969 Ry hartree contribution = 108.06369576 Ry xc contribution = -69.40340933 Ry ewald contribution = -203.88486969 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsNO3.save init_run : 2.88s CPU 3.02s WALL ( 1 calls) electrons : 145.22s CPU 151.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.50s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.20s CPU 132.70s WALL ( 15 calls) sum_band : 14.89s CPU 15.07s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 3.09s CPU 3.10s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.75s WALL ( 837 calls) cegterg : 116.27s CPU 120.58s WALL ( 405 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.51s WALL ( 405 calls) addusdens : 0.16s CPU 0.19s WALL ( 15 calls) Called by *egterg: h_psi : 76.33s CPU 77.32s WALL ( 1788 calls) s_psi : 4.54s CPU 4.44s WALL ( 1788 calls) g_psi : 0.23s CPU 0.25s WALL ( 1356 calls) cdiaghg : 20.88s CPU 21.12s WALL ( 1761 calls) cegterg:over : 6.08s CPU 6.06s WALL ( 1356 calls) cegterg:upda : 5.32s CPU 5.33s WALL ( 1356 calls) cegterg:last : 1.65s CPU 1.68s WALL ( 406 calls) cdiaghg:chol : 1.21s CPU 1.25s WALL ( 1761 calls) cdiaghg:inve : 0.90s CPU 0.86s WALL ( 1761 calls) cdiaghg:para : 1.60s CPU 1.57s WALL ( 3522 calls) Called by h_psi: h_psi:vloc : 62.37s CPU 63.18s WALL ( 1788 calls) h_psi:vnl : 13.72s CPU 13.86s WALL ( 1788 calls) add_vuspsi : 7.66s CPU 7.74s WALL ( 1788 calls) General routines calbec : 8.11s CPU 8.19s WALL ( 2193 calls) fft : 0.14s CPU 0.14s WALL ( 480 calls) ffts : 0.03s CPU 0.04s WALL ( 124 calls) fftw : 69.75s CPU 70.65s WALL ( 417616 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 23.06s CPU 23.37s WALL ( 418220 calls) PWSCF : 2m32.60s CPU 2m41.30s WALL This run was terminated on: 17:30:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=