Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:52:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 22 6 2509 1082 158 Max 40 23 7 2514 1103 165 Sum 2815 1625 451 180811 78829 11533 bravais-lattice index = 14 lattice parameter (alat) = 9.9230 a.u. unit-cell volume = 1810.6623 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.922951 celldm(2)= 1.097315 celldm(3)= 1.688821 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 1.097315 0.000000 ) a(3) = ( 0.000000 0.000000 1.688821 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.911316 -0.000000 ) b(3) = ( 0.000000 0.000000 0.592129 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5486574 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8444106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5486574 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8444106 ) isym = 4 180 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 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5486574 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8444106 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5486574 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8444106 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1973763), wk = 0.0266667 k( 3) = ( 0.0000000 0.1822631 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1822631 0.1973763), wk = 0.0533333 k( 5) = ( 0.0000000 0.3645262 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3645262 0.1973763), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1973763), wk = 0.0533333 k( 9) = ( 0.2000000 0.1822631 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1822631 0.1973763), wk = 0.1066667 k( 11) = ( 0.2000000 0.3645262 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3645262 0.1973763), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1973763), wk = 0.0533333 k( 15) = ( 0.4000000 0.1822631 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1822631 0.1973763), wk = 0.1066667 k( 17) = ( 0.4000000 0.3645262 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3645262 0.1973763), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 180811 G-vectors FFT dimensions: ( 60, 64, 100) Smooth grid: 78829 G-vectors FFT dimensions: ( 45, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 296, 154) NL pseudopotentials 0.82 Mb ( 148, 364) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2514) G-vector shells 0.01 Mb ( 1277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 296, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.71 Mb ( 364, 2, 154) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.93166, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 29.6 secs total energy = -689.41128843 Ry Harris-Foulkes estimate = -692.02349431 Ry estimated scf accuracy < 3.67725016 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 4.3 total cpu time spent up to now is 49.2 secs total energy = -690.25617161 Ry Harris-Foulkes estimate = -692.24478408 Ry estimated scf accuracy < 4.18097362 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 2.6 total cpu time spent up to now is 60.4 secs total energy = -690.45498114 Ry Harris-Foulkes estimate = -690.68540778 Ry estimated scf accuracy < 0.44306965 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 4.8 total cpu time spent up to now is 84.8 secs total energy = -691.08599726 Ry Harris-Foulkes estimate = -691.34149988 Ry estimated scf accuracy < 0.76705679 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.2 total cpu time spent up to now is 95.2 secs total energy = -691.05143627 Ry Harris-Foulkes estimate = -691.11592772 Ry estimated scf accuracy < 0.24986874 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 111.2 secs total energy = -691.12555434 Ry Harris-Foulkes estimate = -691.12451858 Ry estimated scf accuracy < 0.00449840 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 9.5 total cpu time spent up to now is 143.5 secs total energy = -691.12554816 Ry Harris-Foulkes estimate = -691.12798055 Ry estimated scf accuracy < 0.01273944 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 153.6 secs total energy = -691.12337049 Ry Harris-Foulkes estimate = -691.12573786 Ry estimated scf accuracy < 0.00711215 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 3.0 total cpu time spent up to now is 169.5 secs total energy = -691.12457042 Ry Harris-Foulkes estimate = -691.12462589 Ry estimated scf accuracy < 0.00017327 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 182.1 secs total energy = -691.12457330 Ry Harris-Foulkes estimate = -691.12459019 Ry estimated scf accuracy < 0.00005758 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 197.6 secs total energy = -691.12458984 Ry Harris-Foulkes estimate = -691.12459091 Ry estimated scf accuracy < 0.00000571 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.4 total cpu time spent up to now is 213.4 secs total energy = -691.12458875 Ry Harris-Foulkes estimate = -691.12459165 Ry estimated scf accuracy < 0.00000699 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 1.7 total cpu time spent up to now is 224.1 secs total energy = -691.12458907 Ry Harris-Foulkes estimate = -691.12458936 Ry estimated scf accuracy < 0.00000089 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 245.1 secs total energy = -691.12458995 Ry Harris-Foulkes estimate = -691.12459003 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 1.1 total cpu time spent up to now is 255.2 secs total energy = -691.12458990 Ry Harris-Foulkes estimate = -691.12458996 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 271.8 secs total energy = -691.12458995 Ry Harris-Foulkes estimate = -691.12458995 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 1.1 total cpu time spent up to now is 282.0 secs total energy = -691.12458994 Ry Harris-Foulkes estimate = -691.12458995 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 298.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9827 PWs) bands (ev): -17.9970 -17.9970 -17.8180 -17.8180 -17.7490 -17.7490 -17.7095 -17.7095 -15.7332 -15.7332 -15.5171 -15.5171 -15.4794 -15.4794 -15.4724 -15.4724 -12.3264 -12.3264 -12.3262 -12.3262 -12.3175 -12.3175 -12.2810 -12.2810 -11.1714 -11.1714 -11.0956 -11.0956 -10.8592 -10.8592 -10.8512 -10.8512 -4.9113 -4.9113 -4.5256 -4.5256 -4.4858 -4.4858 -4.3471 -4.3471 -3.3774 -3.3774 -3.1586 -3.1586 -2.8267 -2.8267 -2.7097 -2.7097 -2.6641 -2.6641 -2.5706 -2.5706 -2.4612 -2.4612 -2.3035 -2.3035 -0.9420 -0.9420 -0.8264 -0.8264 -0.1684 -0.1684 -0.1154 -0.1154 -0.0777 -0.0777 0.6336 0.6336 0.7674 0.7674 0.8130 0.8130 0.8660 0.8660 1.1506 1.1506 1.1896 1.1896 1.3552 1.3552 1.3639 1.3639 1.6635 1.6635 1.9029 1.9029 1.9887 1.9887 4.3111 4.3111 4.5687 4.5687 4.6743 4.6743 4.7721 4.7721 4.9485 4.9485 5.1348 5.1348 5.2116 5.2116 5.2468 5.2468 5.2717 5.2717 5.4246 5.4246 5.4460 5.4460 5.4614 5.4614 5.7489 5.7489 5.8218 5.8218 6.2106 6.2106 6.2372 6.2372 6.3025 6.3025 6.7200 6.7200 6.8724 6.8724 6.9396 6.9396 11.1584 11.1584 11.9320 11.9320 12.2339 12.2339 12.5738 12.5738 12.8131 12.8131 13.3153 13.3153 13.3326 13.3326 13.7216 13.7216 13.7912 13.7912 14.4281 14.4281 14.4714 14.4714 14.6943 14.6944 14.7874 14.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974 ( 9834 PWs) bands (ev): -17.9614 -17.9614 -17.8779 -17.8779 -17.7258 -17.7258 -17.7120 -17.7120 -15.6817 -15.6817 -15.5780 -15.5780 -15.4731 -15.4731 -15.4655 -15.4655 -12.3465 -12.3465 -12.3362 -12.3362 -12.2928 -12.2928 -12.2764 -12.2764 -11.1536 -11.1536 -11.1159 -11.1159 -10.8561 -10.8561 -10.8523 -10.8523 -4.8276 -4.8276 -4.6430 -4.6430 -4.4378 -4.4378 -4.3713 -4.3713 -3.2642 -3.2642 -3.0802 -3.0802 -2.9423 -2.9423 -2.8338 -2.8338 -2.6459 -2.6459 -2.5195 -2.5195 -2.5089 -2.5089 -2.4071 -2.4071 -0.6940 -0.6940 -0.6311 -0.6311 -0.2804 -0.2804 -0.2529 -0.2529 -0.0185 -0.0185 0.3191 0.3191 0.8878 0.8878 0.9450 0.9450 1.0210 1.0210 1.1118 1.1118 1.1918 1.1918 1.2863 1.2863 1.3083 1.3083 1.5520 1.5520 1.9138 1.9138 1.9582 1.9582 4.5446 4.5446 4.7549 4.7549 4.7599 4.7599 4.8595 4.8595 4.9387 4.9387 4.9826 4.9826 5.0148 5.0148 5.2831 5.2831 5.3590 5.3590 5.4009 5.4009 5.4248 5.4248 5.4598 5.4598 5.5138 5.5138 5.6766 5.6766 6.2358 6.2358 6.2816 6.2816 6.4190 6.4190 6.7251 6.7251 6.7950 6.7950 6.9060 6.9060 11.4003 11.4003 11.9203 11.9203 12.1250 12.1250 12.4451 12.4451 12.9561 12.9561 13.3516 13.3516 13.4727 13.4727 13.4833 13.4833 13.9418 13.9418 14.2602 14.2602 14.3900 14.3900 14.5334 14.5334 14.8166 14.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823-0.0000 ( 9838 PWs) bands (ev): -17.9707 -17.9707 -17.8117 -17.8117 -17.7546 -17.7546 -17.7368 -17.7368 -15.7099 -15.7099 -15.5126 -15.5126 -15.5076 -15.5076 -15.4733 -15.4733 -12.3530 -12.3530 -12.3445 -12.3445 -12.2919 -12.2919 -12.2703 -12.2703 -11.1440 -11.1440 -11.0717 -11.0717 -10.8952 -10.8952 -10.8702 -10.8702 -4.8689 -4.8689 -4.5373 -4.5373 -4.4868 -4.4868 -4.3982 -4.3982 -3.3195 -3.3195 -3.1061 -3.1061 -2.8634 -2.8634 -2.7593 -2.7593 -2.6397 -2.6397 -2.5631 -2.5631 -2.4928 -2.4928 -2.4043 -2.4043 -0.7870 -0.7870 -0.7518 -0.7518 -0.1415 -0.1415 -0.0820 -0.0820 -0.0045 -0.0045 0.6643 0.6643 0.8109 0.8109 0.8417 0.8417 0.9188 0.9188 1.1260 1.1260 1.2135 1.2135 1.3015 1.3015 1.3467 1.3467 1.6139 1.6139 1.7265 1.7265 1.8427 1.8427 4.3335 4.3335 4.4600 4.4600 4.8054 4.8054 4.8242 4.8242 4.9355 4.9355 4.9852 4.9852 5.2170 5.2170 5.2946 5.2946 5.3920 5.3920 5.4528 5.4528 5.4606 5.4606 5.5363 5.5363 5.7197 5.7197 5.7422 5.7422 6.0669 6.0669 6.1560 6.1560 6.3476 6.3476 6.6650 6.6650 6.8755 6.8755 6.9452 6.9452 11.3432 11.3432 12.0632 12.0632 12.1438 12.1438 12.5871 12.5871 12.8041 12.8041 13.2481 13.2481 13.6067 13.6067 13.6564 13.6564 13.8455 13.8455 14.2077 14.2077 14.3877 14.3877 14.6498 14.6499 14.6758 14.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823 0.1974 ( 9852 PWs) bands (ev): -17.9383 -17.9383 -17.8636 -17.8636 -17.7399 -17.7399 -17.7353 -17.7353 -15.6638 -15.6638 -15.5714 -15.5714 -15.4895 -15.4895 -15.4753 -15.4753 -12.3523 -12.3523 -12.3414 -12.3414 -12.2909 -12.2909 -12.2758 -12.2758 -11.1272 -11.1272 -11.0913 -11.0913 -10.8877 -10.8877 -10.8754 -10.8754 -4.7929 -4.7929 -4.6256 -4.6256 -4.4707 -4.4707 -4.4162 -4.4162 -3.2287 -3.2287 -3.0308 -3.0308 -2.9349 -2.9349 -2.7919 -2.7919 -2.6913 -2.6913 -2.6526 -2.6526 -2.4906 -2.4906 -2.3861 -2.3861 -0.6252 -0.6252 -0.5770 -0.5770 -0.2871 -0.2871 -0.2405 -0.2405 0.1139 0.1139 0.3997 0.3997 0.9286 0.9286 0.9894 0.9894 1.0208 1.0208 1.1411 1.1411 1.1759 1.1759 1.2540 1.2540 1.2810 1.2810 1.5097 1.5097 1.7452 1.7452 1.8034 1.8034 4.5219 4.5219 4.6567 4.6567 4.8187 4.8187 4.8809 4.8809 4.9768 4.9768 5.0317 5.0317 5.0808 5.0808 5.3033 5.3033 5.3715 5.3715 5.4248 5.4248 5.4418 5.4418 5.4731 5.4731 5.5048 5.5048 5.6067 5.6067 6.1071 6.1071 6.1579 6.1579 6.4732 6.4732 6.7261 6.7261 6.7680 6.7680 6.8938 6.8938 11.5162 11.5162 11.8989 11.8989 12.2279 12.2279 12.4857 12.4857 12.9622 12.9622 13.2964 13.2964 13.5946 13.5946 13.7190 13.7190 13.8400 13.8400 14.2118 14.2118 14.3943 14.3943 14.5009 14.5009 14.7440 14.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645-0.0000 ( 9852 PWs) bands (ev): -17.9013 -17.9013 -17.8185 -17.8185 -17.7849 -17.7849 -17.7696 -17.7696 -15.6485 -15.6485 -15.5715 -15.5715 -15.5004 -15.5004 -15.4851 -15.4851 -12.3713 -12.3713 -12.3674 -12.3674 -12.2714 -12.2714 -12.2637 -12.2637 -11.0707 -11.0707 -11.0089 -11.0089 -10.9765 -10.9765 -10.9311 -10.9311 -4.7540 -4.7540 -4.6105 -4.6105 -4.4883 -4.4883 -4.4733 -4.4733 -3.1604 -3.1604 -2.9672 -2.9672 -2.9542 -2.9542 -2.8006 -2.8006 -2.7677 -2.7677 -2.7292 -2.7292 -2.4324 -2.4324 -2.4210 -2.4210 -0.6285 -0.6285 -0.4135 -0.4135 -0.3460 -0.3460 -0.1384 -0.1384 0.4716 0.4716 0.7659 0.7659 0.8315 0.8315 0.9922 0.9922 1.0302 1.0302 1.0725 1.0725 1.1262 1.1262 1.1938 1.1938 1.3211 1.3211 1.3609 1.3609 1.4874 1.4874 1.5854 1.5854 4.3080 4.3080 4.3165 4.3165 4.8625 4.8625 4.9296 4.9296 5.0759 5.0759 5.1269 5.1269 5.3219 5.3219 5.3485 5.3485 5.3790 5.3790 5.4053 5.4053 5.4486 5.4486 5.6298 5.6298 5.7039 5.7039 5.7079 5.7079 5.7441 5.7441 5.9376 5.9376 6.4322 6.4322 6.5491 6.5491 6.9001 6.9001 6.9337 6.9337 11.7808 11.7808 12.0560 12.0560 12.1311 12.1311 12.4446 12.4446 12.8875 12.8875 13.1202 13.1202 13.6593 13.6593 13.9459 13.9459 13.9957 13.9957 14.1486 14.1486 14.2628 14.2628 14.5160 14.5160 14.6827 14.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645 0.1974 ( 9858 PWs) bands (ev): -17.8781 -17.8781 -17.8302 -17.8302 -17.7932 -17.7932 -17.7753 -17.7753 -15.6177 -15.6177 -15.5712 -15.5712 -15.5153 -15.5153 -15.4988 -15.4988 -12.3579 -12.3579 -12.3529 -12.3529 -12.2850 -12.2850 -12.2785 -12.2785 -11.0576 -11.0576 -11.0285 -11.0285 -10.9612 -10.9612 -10.9403 -10.9403 -4.6984 -4.6984 -4.5878 -4.5878 -4.5584 -4.5584 -4.5017 -4.5017 -3.1176 -3.1176 -2.9772 -2.9772 -2.9187 -2.9187 -2.8421 -2.8421 -2.7857 -2.7857 -2.6068 -2.6068 -2.5375 -2.5375 -2.4286 -2.4286 -0.5146 -0.5146 -0.4039 -0.4039 -0.3743 -0.3743 -0.2496 -0.2496 0.5020 0.5020 0.6347 0.6347 0.9463 0.9463 1.0333 1.0333 1.0647 1.0647 1.0932 1.0932 1.1269 1.1269 1.1823 1.1823 1.2647 1.2647 1.3736 1.3736 1.4403 1.4403 1.5237 1.5237 4.4635 4.4635 4.5146 4.5146 4.8822 4.8822 4.9876 4.9876 5.1206 5.1206 5.1653 5.1653 5.2645 5.2645 5.3125 5.3125 5.3731 5.3731 5.3889 5.3889 5.4475 5.4475 5.5065 5.5065 5.5193 5.5193 5.5603 5.5603 5.8000 5.8000 5.8920 5.8920 6.5571 6.5571 6.6534 6.6534 6.7962 6.7962 6.8524 6.8524 11.8287 11.8287 11.9785 11.9785 12.1868 12.1868 12.3475 12.3475 12.9962 12.9962 13.0884 13.0884 13.8239 13.8239 13.9772 13.9772 14.0263 14.0263 14.1272 14.1272 14.5502 14.5502 14.6195 14.6195 14.7796 14.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9828 PWs) bands (ev): -17.9537 -17.9537 -17.7950 -17.7950 -17.7473 -17.7473 -17.7062 -17.7062 -15.7659 -15.7659 -15.5852 -15.5852 -15.4969 -15.4969 -15.4931 -15.4931 -12.3209 -12.3209 -12.3117 -12.3117 -12.3097 -12.3097 -12.2736 -12.2736 -11.1467 -11.1467 -11.0871 -11.0871 -10.8974 -10.8974 -10.8881 -10.8881 -4.8191 -4.8191 -4.5559 -4.5559 -4.4399 -4.4399 -4.3712 -4.3712 -3.2531 -3.2531 -3.0456 -3.0456 -2.8965 -2.8965 -2.6767 -2.6767 -2.6360 -2.6360 -2.5092 -2.5092 -2.4791 -2.4791 -2.3673 -2.3673 -0.7344 -0.7344 -0.6552 -0.6552 -0.1618 -0.1618 -0.1082 -0.1082 -0.0222 -0.0222 0.4945 0.4945 0.6357 0.6357 0.7826 0.7826 1.0161 1.0161 1.1083 1.1083 1.1941 1.1941 1.2709 1.2709 1.3308 1.3308 1.5051 1.5051 1.9272 1.9272 1.9884 1.9884 4.4155 4.4155 4.5953 4.5953 4.7062 4.7062 4.8275 4.8275 4.8946 4.8946 5.0729 5.0729 5.1374 5.1374 5.2012 5.2012 5.2337 5.2337 5.2583 5.2583 5.3471 5.3471 5.3987 5.3987 5.5419 5.5419 5.8056 5.8056 6.1706 6.1706 6.2590 6.2590 6.2949 6.2949 6.6318 6.6318 6.7581 6.7581 6.8018 6.8018 11.3246 11.3246 12.1284 12.1284 12.2203 12.2203 12.6031 12.6031 12.8125 12.8125 13.2945 13.2945 13.4334 13.4334 13.4502 13.4502 13.9272 13.9272 14.3363 14.3363 14.3859 14.3859 14.8917 14.8917 14.9286 14.9286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974 ( 9833 PWs) bands (ev): -17.9220 -17.9220 -17.8486 -17.8486 -17.7247 -17.7247 -17.7100 -17.7100 -15.7220 -15.7220 -15.6335 -15.6335 -15.4930 -15.4930 -15.4893 -15.4893 -12.3334 -12.3334 -12.3247 -12.3247 -12.2868 -12.2868 -12.2722 -12.2722 -11.1323 -11.1323 -11.1025 -11.1025 -10.8946 -10.8946 -10.8898 -10.8898 -4.7512 -4.7512 -4.6070 -4.6070 -4.4796 -4.4796 -4.3556 -4.3556 -3.1600 -3.1600 -3.0021 -3.0021 -2.8908 -2.8908 -2.7819 -2.7819 -2.7020 -2.7020 -2.5767 -2.5767 -2.4520 -2.4520 -2.3851 -2.3851 -0.5642 -0.5642 -0.4662 -0.4662 -0.2406 -0.2406 -0.1406 -0.1406 -0.0443 -0.0443 0.2371 0.2371 0.7454 0.7454 0.9464 0.9464 1.0092 1.0092 1.0721 1.0721 1.1789 1.1789 1.2308 1.2308 1.3090 1.3090 1.4581 1.4581 1.9267 1.9267 1.9588 1.9588 4.5977 4.5977 4.7159 4.7159 4.7944 4.7944 4.8354 4.8354 4.8920 4.8920 5.0002 5.0002 5.0922 5.0922 5.1289 5.1289 5.1840 5.1840 5.2588 5.2588 5.3284 5.3284 5.3700 5.3700 5.4287 5.4287 5.6570 5.6570 6.2002 6.2002 6.2634 6.2634 6.4365 6.4365 6.6915 6.6915 6.7126 6.7126 6.7902 6.7902 11.5279 11.5279 11.9681 11.9681 12.2632 12.2632 12.4951 12.4951 12.9287 12.9287 13.2074 13.2074 13.3831 13.3831 13.4897 13.4897 14.0811 14.0811 14.2925 14.2925 14.3937 14.3937 14.7200 14.7200 14.8870 14.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823-0.0000 ( 9853 PWs) bands (ev): -17.9306 -17.9306 -17.7907 -17.7907 -17.7509 -17.7509 -17.7292 -17.7292 -15.7410 -15.7410 -15.5766 -15.5766 -15.5263 -15.5263 -15.4993 -15.4993 -12.3418 -12.3418 -12.3276 -12.3276 -12.2904 -12.2904 -12.2661 -12.2661 -11.1243 -11.1243 -11.0682 -11.0682 -10.9245 -10.9245 -10.9056 -10.9056 -4.7887 -4.7887 -4.5595 -4.5595 -4.4427 -4.4427 -4.4137 -4.4137 -3.2211 -3.2211 -2.9783 -2.9783 -2.9055 -2.9055 -2.7154 -2.7154 -2.6716 -2.6716 -2.5547 -2.5547 -2.4420 -2.4420 -2.3764 -2.3764 -0.6994 -0.6994 -0.5704 -0.5704 -0.1136 -0.1136 -0.0499 -0.0499 0.0127 0.0127 0.5626 0.5626 0.6986 0.6986 0.7781 0.7781 1.0330 1.0330 1.1414 1.1414 1.1799 1.1799 1.2571 1.2571 1.2915 1.2915 1.4811 1.4811 1.7375 1.7375 1.8306 1.8306 4.4241 4.4241 4.4657 4.4657 4.7793 4.7793 4.8738 4.8738 4.9508 4.9508 4.9815 4.9815 5.1070 5.1070 5.2117 5.2117 5.2476 5.2476 5.3144 5.3144 5.3883 5.3883 5.5355 5.5355 5.5572 5.5572 5.7024 5.7024 6.0607 6.0607 6.1614 6.1614 6.3296 6.3296 6.5743 6.5743 6.7677 6.7677 6.8080 6.8080 11.5084 11.5084 12.1340 12.1340 12.2193 12.2193 12.6294 12.6294 12.8376 12.8376 13.3133 13.3133 13.4961 13.4961 13.6272 13.6272 13.9273 13.9273 14.3492 14.3492 14.3846 14.3846 14.7204 14.7204 14.7521 14.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823 0.1974 ( 9838 PWs) bands (ev): -17.9020 -17.9020 -17.8367 -17.8367 -17.7359 -17.7359 -17.7294 -17.7294 -15.7017 -15.7017 -15.6222 -15.6222 -15.5145 -15.5145 -15.5022 -15.5022 -12.3390 -12.3390 -12.3273 -12.3273 -12.2873 -12.2873 -12.2722 -12.2722 -11.1112 -11.1112 -11.0834 -11.0834 -10.9193 -10.9193 -10.9099 -10.9099 -4.7266 -4.7266 -4.5948 -4.5948 -4.5008 -4.5008 -4.3929 -4.3929 -3.1433 -3.1433 -2.9799 -2.9799 -2.8537 -2.8537 -2.7969 -2.7969 -2.7027 -2.7027 -2.6151 -2.6151 -2.4416 -2.4416 -2.3779 -2.3779 -0.5429 -0.5429 -0.4342 -0.4342 -0.2340 -0.2340 -0.1692 -0.1692 0.1064 0.1064 0.3427 0.3427 0.7928 0.7928 0.9545 0.9545 1.0207 1.0207 1.1054 1.1054 1.1699 1.1699 1.2192 1.2192 1.2817 1.2817 1.4216 1.4216 1.7481 1.7481 1.7972 1.7972 4.5480 4.5480 4.6491 4.6491 4.7607 4.7607 4.9128 4.9128 4.9591 4.9591 4.9844 4.9844 5.1191 5.1191 5.1722 5.1722 5.2258 5.2258 5.2694 5.2694 5.3486 5.3486 5.3936 5.3936 5.4740 5.4740 5.5810 5.5810 6.0959 6.0959 6.1543 6.1543 6.4626 6.4626 6.6633 6.6633 6.7041 6.7041 6.7871 6.7871 11.6447 11.6447 11.9486 11.9486 12.3349 12.3349 12.5302 12.5302 12.9741 12.9741 13.2505 13.2505 13.5740 13.5740 13.6421 13.6421 13.9309 13.9309 14.2241 14.2241 14.4925 14.4925 14.7247 14.7247 14.8644 14.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645-0.0000 ( 9864 PWs) bands (ev): -17.8701 -17.8701 -17.7985 -17.7985 -17.7707 -17.7707 -17.7609 -17.7609 -15.6754 -15.6754 -15.5936 -15.5936 -15.5536 -15.5536 -15.5239 -15.5239 -12.3560 -12.3560 -12.3498 -12.3498 -12.2725 -12.2725 -12.2636 -12.2636 -11.0650 -11.0650 -11.0184 -11.0184 -10.9890 -10.9890 -10.9557 -10.9557 -4.7060 -4.7060 -4.6026 -4.6026 -4.4790 -4.4790 -4.4468 -4.4468 -3.1256 -3.1256 -2.9836 -2.9836 -2.8216 -2.8216 -2.7839 -2.7839 -2.7175 -2.7175 -2.5726 -2.5726 -2.4882 -2.4882 -2.3788 -2.3788 -0.5453 -0.5453 -0.3590 -0.3590 -0.2803 -0.2803 -0.1456 -0.1456 0.4893 0.4893 0.7050 0.7050 0.7706 0.7706 0.9156 0.9156 1.0224 1.0224 1.1399 1.1399 1.1532 1.1532 1.1919 1.1919 1.2684 1.2684 1.2953 1.2953 1.4143 1.4143 1.5315 1.5315 4.3263 4.3263 4.3572 4.3572 4.8675 4.8675 4.9414 4.9414 5.0095 5.0095 5.0901 5.0901 5.1679 5.1679 5.1901 5.1901 5.2622 5.2622 5.3330 5.3330 5.5051 5.5051 5.5733 5.5733 5.6111 5.6111 5.6834 5.6834 5.7792 5.7792 5.9378 5.9378 6.3823 6.3823 6.4715 6.4715 6.7762 6.7762 6.8140 6.8140 11.9140 11.9140 12.1653 12.1653 12.1838 12.1838 12.5335 12.5335 12.9851 12.9851 13.2405 13.2405 13.5945 13.5945 13.7885 13.7885 14.1857 14.1857 14.2035 14.2035 14.4112 14.4112 14.5632 14.5632 14.6999 14.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645 0.1974 ( 9858 PWs) bands (ev): -17.8501 -17.8501 -17.8092 -17.8092 -17.7782 -17.7782 -17.7644 -17.7644 -15.6492 -15.6492 -15.6025 -15.6025 -15.5573 -15.5573 -15.5362 -15.5362 -12.3431 -12.3431 -12.3373 -12.3373 -12.2830 -12.2830 -12.2762 -12.2762 -11.0557 -11.0557 -11.0337 -11.0337 -10.9786 -10.9786 -10.9632 -10.9632 -4.6614 -4.6614 -4.5896 -4.5896 -4.5296 -4.5296 -4.4690 -4.4690 -3.0757 -3.0757 -2.9833 -2.9833 -2.8782 -2.8782 -2.8134 -2.8134 -2.6666 -2.6666 -2.5365 -2.5365 -2.4797 -2.4797 -2.4166 -2.4166 -0.4543 -0.4543 -0.3415 -0.3415 -0.3077 -0.3077 -0.2376 -0.2376 0.5190 0.5190 0.6156 0.6156 0.8955 0.8955 0.9516 0.9516 1.0087 1.0087 1.0732 1.0732 1.1604 1.1604 1.1936 1.1936 1.2384 1.2384 1.3088 1.3088 1.4061 1.4061 1.4828 1.4828 4.4692 4.4692 4.5238 4.5238 4.8311 4.8311 4.9228 4.9228 5.0530 5.0530 5.1060 5.1060 5.1535 5.1535 5.2190 5.2190 5.2398 5.2398 5.3094 5.3094 5.4178 5.4178 5.4643 5.4643 5.5113 5.5113 5.5767 5.5767 5.8210 5.8210 5.8926 5.8926 6.5152 6.5152 6.5891 6.5891 6.7230 6.7230 6.7642 6.7642 11.9448 11.9448 12.0604 12.0604 12.2667 12.2667 12.4197 12.4197 13.0896 13.0896 13.2001 13.2001 13.7963 13.7963 13.8850 13.8850 14.0447 14.0447 14.1324 14.1324 14.4605 14.4605 14.6784 14.6784 14.7426 14.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9878 PWs) bands (ev): -17.8543 -17.8543 -17.7715 -17.7715 -17.7462 -17.7462 -17.7115 -17.7115 -15.7939 -15.7939 -15.7207 -15.7207 -15.5269 -15.5269 -15.5263 -15.5263 -12.3066 -12.3066 -12.3009 -12.3009 -12.2805 -12.2805 -12.2660 -12.2660 -11.1034 -11.1034 -11.0816 -11.0816 -10.9574 -10.9574 -10.9520 -10.9520 -4.6280 -4.6280 -4.5291 -4.5291 -4.4644 -4.4644 -4.4201 -4.4201 -2.9706 -2.9706 -2.8913 -2.8913 -2.8357 -2.8357 -2.6826 -2.6826 -2.6238 -2.6238 -2.5927 -2.5927 -2.4807 -2.4807 -2.4452 -2.4452 -0.5032 -0.5032 -0.2172 -0.2172 -0.1415 -0.1415 0.0136 0.0136 0.0236 0.0236 0.2820 0.2820 0.5796 0.5796 0.8010 0.8010 0.9141 0.9141 0.9333 0.9333 1.1948 1.1948 1.2393 1.2393 1.2766 1.2766 1.3058 1.3058 1.9724 1.9724 1.9886 1.9886 4.5751 4.5751 4.5857 4.5857 4.6810 4.6810 4.7374 4.7374 4.7382 4.7382 4.8028 4.8028 4.9616 4.9616 5.0126 5.0126 5.1607 5.1607 5.2260 5.2260 5.2771 5.2771 5.3384 5.3384 5.5123 5.5123 5.6985 5.6985 6.1806 6.1806 6.2420 6.2420 6.3800 6.3800 6.5277 6.5277 6.5434 6.5434 6.5979 6.5979 11.6365 11.6365 11.9879 11.9879 12.4541 12.4541 12.6080 12.6080 12.8854 12.8854 13.0888 13.0888 13.3734 13.3734 13.4730 13.4730 14.2120 14.2120 14.4901 14.4901 14.6400 14.6400 14.7889 14.7889 14.8517 14.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974 ( 9859 PWs) bands (ev): -17.8346 -17.8346 -17.7936 -17.7936 -17.7370 -17.7370 -17.7200 -17.7200 -15.7749 -15.7749 -15.7385 -15.7385 -15.5264 -15.5264 -15.5258 -15.5258 -12.3089 -12.3089 -12.3053 -12.3053 -12.2739 -12.2739 -12.2674 -12.2674 -11.0971 -11.0971 -11.0862 -11.0862 -10.9565 -10.9565 -10.9537 -10.9537 -4.6089 -4.6089 -4.5334 -4.5334 -4.5032 -4.5032 -4.3983 -4.3983 -2.9555 -2.9555 -2.8965 -2.8965 -2.8178 -2.8178 -2.6848 -2.6848 -2.6215 -2.6215 -2.5775 -2.5775 -2.5485 -2.5485 -2.4503 -2.4503 -0.4273 -0.4273 -0.2781 -0.2781 -0.0647 -0.0647 0.0209 0.0209 0.0617 0.0617 0.1968 0.1968 0.5968 0.5968 0.7510 0.7510 0.9349 0.9349 1.0555 1.0555 1.1390 1.1390 1.1523 1.1523 1.3007 1.3007 1.3535 1.3535 1.9568 1.9568 1.9648 1.9648 4.5778 4.5778 4.6076 4.6076 4.6644 4.6644 4.6874 4.6874 4.6987 4.6987 4.7564 4.7564 5.0019 5.0019 5.0729 5.0729 5.1643 5.1643 5.1704 5.1704 5.2510 5.2510 5.3790 5.3790 5.4056 5.4056 5.5708 5.5708 6.1986 6.1986 6.2298 6.2298 6.5122 6.5122 6.6046 6.6046 6.6250 6.6250 6.6376 6.6376 11.7269 11.7269 11.9080 11.9080 12.4781 12.4781 12.5405 12.5405 12.9647 12.9647 13.0450 13.0450 13.2816 13.2816 13.3378 13.3378 14.3140 14.3140 14.4644 14.4644 14.7236 14.7236 14.7885 14.7885 14.8044 14.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823-0.0000 ( 9863 PWs) bands (ev): -17.8401 -17.8401 -17.7682 -17.7682 -17.7482 -17.7482 -17.7242 -17.7242 -15.7692 -15.7692 -15.7032 -15.7032 -15.5546 -15.5546 -15.5447 -15.5447 -12.3142 -12.3142 -12.2935 -12.2935 -12.2910 -12.2910 -12.2669 -12.2669 -11.0901 -11.0901 -11.0701 -11.0701 -10.9722 -10.9722 -10.9653 -10.9653 -4.6172 -4.6172 -4.5267 -4.5267 -4.4763 -4.4763 -4.4318 -4.4318 -2.9820 -2.9820 -2.8885 -2.8885 -2.7969 -2.7969 -2.7196 -2.7196 -2.6310 -2.6310 -2.5782 -2.5782 -2.4385 -2.4385 -2.4167 -2.4167 -0.4860 -0.4860 -0.2248 -0.2248 -0.1606 -0.1606 -0.0029 -0.0029 0.1709 0.1709 0.4250 0.4250 0.6319 0.6319 0.8022 0.8022 0.9323 0.9323 0.9707 0.9707 1.1753 1.1753 1.2150 1.2150 1.2486 1.2486 1.2825 1.2825 1.7718 1.7718 1.8066 1.8066 4.4685 4.4685 4.5826 4.5826 4.6868 4.6868 4.7535 4.7535 4.8107 4.8107 4.9167 4.9167 4.9506 4.9506 5.0119 5.0119 5.1350 5.1350 5.2315 5.2315 5.2448 5.2448 5.4111 5.4111 5.5518 5.5518 5.6473 5.6473 6.0980 6.0980 6.1539 6.1539 6.3848 6.3848 6.4896 6.4896 6.5581 6.5581 6.5935 6.5935 11.7985 11.7985 12.0190 12.0190 12.4923 12.4923 12.6428 12.6428 12.9600 12.9600 13.2522 13.2522 13.4358 13.4358 13.5587 13.5587 14.0922 14.0922 14.5644 14.5644 14.6730 14.6730 14.7042 14.7042 14.8705 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823 0.1974 ( 9854 PWs) bands (ev): -17.8230 -17.8230 -17.7874 -17.7874 -17.7415 -17.7415 -17.7299 -17.7299 -15.7525 -15.7525 -15.7197 -15.7197 -15.5517 -15.5517 -15.5467 -15.5467 -12.3111 -12.3111 -12.3026 -12.3026 -12.2798 -12.2798 -12.2701 -12.2701 -11.0853 -11.0853 -11.0753 -11.0753 -10.9716 -10.9716 -10.9681 -10.9681 -4.6000 -4.6000 -4.5336 -4.5336 -4.5055 -4.5055 -4.4164 -4.4164 -2.9615 -2.9615 -2.9031 -2.9031 -2.8224 -2.8224 -2.6963 -2.6963 -2.6154 -2.6154 -2.5656 -2.5656 -2.4727 -2.4727 -2.4293 -2.4293 -0.4184 -0.4184 -0.2841 -0.2841 -0.0982 -0.0982 -0.0125 -0.0125 0.2172 0.2172 0.3426 0.3426 0.6487 0.6487 0.7925 0.7925 0.9512 0.9512 1.0588 1.0588 1.1123 1.1123 1.1619 1.1619 1.2604 1.2604 1.3025 1.3025 1.7674 1.7674 1.7876 1.7876 4.5322 4.5322 4.6073 4.6073 4.6807 4.6807 4.6990 4.6990 4.7352 4.7352 4.8320 4.8320 5.0152 5.0152 5.0550 5.0550 5.1461 5.1461 5.1687 5.1687 5.2576 5.2576 5.3975 5.3975 5.4504 5.4504 5.5461 5.5461 6.1156 6.1156 6.1438 6.1438 6.5047 6.5047 6.5854 6.5854 6.6122 6.6122 6.6373 6.6373 11.8420 11.8420 11.9515 11.9515 12.5109 12.5109 12.5756 12.5756 13.0513 13.0513 13.1705 13.1705 13.4510 13.4510 13.5083 13.5083 14.1617 14.1617 14.3938 14.3938 14.6466 14.6466 14.7381 14.7381 14.8641 14.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645-0.0000 ( 9860 PWs) bands (ev): -17.8038 -17.8038 -17.7615 -17.7615 -17.7603 -17.7603 -17.7505 -17.7505 -15.7040 -15.7040 -15.6562 -15.6562 -15.6221 -15.6221 -15.5956 -15.5956 -12.3177 -12.3177 -12.3085 -12.3085 -12.2840 -12.2840 -12.2740 -12.2740 -11.0550 -11.0550 -11.0392 -11.0392 -11.0098 -11.0098 -10.9993 -10.9993 -4.5904 -4.5904 -4.5332 -4.5332 -4.4997 -4.4997 -4.4452 -4.4452 -2.9740 -2.9740 -2.8961 -2.8961 -2.8003 -2.8003 -2.7572 -2.7572 -2.5906 -2.5906 -2.5110 -2.5110 -2.4302 -2.4302 -2.3798 -2.3798 -0.3654 -0.3654 -0.2412 -0.2412 -0.1912 -0.1912 -0.1405 -0.1405 0.5826 0.5826 0.7442 0.7442 0.7946 0.7946 0.8158 0.8158 0.9610 0.9610 1.0450 1.0450 1.0995 1.0995 1.1634 1.1634 1.1875 1.1875 1.2416 1.2416 1.2861 1.2861 1.4090 1.4090 4.4057 4.4057 4.4953 4.4953 4.7207 4.7207 4.7612 4.7612 4.9132 4.9132 4.9648 4.9648 4.9820 4.9820 5.0224 5.0224 5.1338 5.1338 5.2751 5.2751 5.3184 5.3184 5.4172 5.4172 5.6375 5.6375 5.6870 5.6870 5.8734 5.8734 5.9295 5.9295 6.4003 6.4003 6.4421 6.4421 6.5582 6.5582 6.5925 6.5925 12.1238 12.1238 12.2575 12.2575 12.3981 12.3981 12.5885 12.5885 13.2066 13.2066 13.4765 13.4765 13.5596 13.5596 13.6528 13.6528 14.2089 14.2089 14.4437 14.4437 14.4842 14.4842 14.5227 14.5227 14.6257 14.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3645 0.1974 ( 9860 PWs) bands (ev): -17.7935 -17.7935 -17.7728 -17.7728 -17.7570 -17.7570 -17.7530 -17.7530 -15.6930 -15.6930 -15.6697 -15.6697 -15.6144 -15.6144 -15.6017 -15.6017 -12.3099 -12.3099 -12.3034 -12.3034 -12.2851 -12.2851 -12.2783 -12.2783 -11.0532 -11.0532 -11.0454 -11.0454 -11.0088 -11.0088 -11.0037 -11.0037 -4.5786 -4.5786 -4.5455 -4.5455 -4.4970 -4.4970 -4.4532 -4.4532 -2.9534 -2.9534 -2.9187 -2.9187 -2.8259 -2.8259 -2.7764 -2.7764 -2.5228 -2.5228 -2.4901 -2.4901 -2.4293 -2.4293 -2.4089 -2.4089 -0.3282 -0.3282 -0.2587 -0.2587 -0.1814 -0.1814 -0.1508 -0.1508 0.6187 0.6187 0.6808 0.6808 0.8091 0.8091 0.8859 0.8859 0.9461 0.9461 1.0412 1.0412 1.0890 1.0890 1.1327 1.1327 1.1816 1.1816 1.2067 1.2067 1.3227 1.3227 1.3844 1.3844 4.5003 4.5003 4.5598 4.5598 4.6820 4.6820 4.7098 4.7098 4.8908 4.8908 4.9451 4.9451 5.0116 5.0116 5.0333 5.0333 5.1403 5.1403 5.2185 5.2185 5.2464 5.2464 5.3276 5.3276 5.6073 5.6073 5.6322 5.6322 5.8759 5.8759 5.9022 5.9022 6.5163 6.5163 6.5515 6.5515 6.6060 6.6060 6.6292 6.6292 12.1202 12.1202 12.1805 12.1805 12.4221 12.4221 12.5041 12.5041 13.2760 13.2760 13.3850 13.3850 13.6650 13.6650 13.7224 13.7224 14.1691 14.1691 14.3335 14.3335 14.4553 14.4553 14.5165 14.5165 14.7018 14.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.8333 ev ! total energy = -691.12458994 Ry Harris-Foulkes estimate = -691.12458995 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.67416766 Ry hartree contribution = 176.39819232 Ry xc contribution = -191.02269873 Ry ewald contribution = -477.82591587 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file BaCO3.save init_run : 4.55s CPU 4.68s WALL ( 1 calls) electrons : 289.12s CPU 291.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 4.16s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 256.33s CPU 258.55s WALL ( 18 calls) sum_band : 30.81s CPU 31.12s WALL ( 18 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.16s CPU 0.15s WALL ( 19 calls) newd : 1.66s CPU 1.69s WALL ( 19 calls) mix_rho : 0.12s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.27s WALL ( 666 calls) cegterg : 252.75s CPU 254.72s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.51s WALL ( 324 calls) addusdens : 0.87s CPU 0.89s WALL ( 18 calls) Called by *egterg: h_psi : 145.70s CPU 147.56s WALL ( 1434 calls) s_psi : 11.36s CPU 11.39s WALL ( 1434 calls) g_psi : 0.16s CPU 0.15s WALL ( 1092 calls) cdiaghg : 74.02s CPU 74.00s WALL ( 1416 calls) cegterg:over : 10.96s CPU 11.02s WALL ( 1092 calls) cegterg:upda : 6.38s CPU 6.47s WALL ( 1092 calls) cegterg:last : 2.45s CPU 2.45s WALL ( 325 calls) cdiaghg:chol : 3.52s CPU 3.48s WALL ( 1416 calls) cdiaghg:inve : 2.90s CPU 2.85s WALL ( 1416 calls) cdiaghg:para : 5.74s CPU 5.75s WALL ( 2832 calls) Called by h_psi: h_psi:vloc : 123.74s CPU 125.59s WALL ( 1434 calls) h_psi:vnl : 21.64s CPU 21.71s WALL ( 1434 calls) add_vuspsi : 10.48s CPU 10.43s WALL ( 1434 calls) General routines calbec : 15.21s CPU 15.33s WALL ( 1758 calls) fft : 0.42s CPU 0.40s WALL ( 573 calls) ffts : 0.06s CPU 0.07s WALL ( 148 calls) fftw : 141.40s CPU 143.11s WALL ( 654096 calls) interpolate : 0.16s CPU 0.16s WALL ( 148 calls) Parallel routines fft_scatter : 95.20s CPU 96.44s WALL ( 654817 calls) PWSCF : 5m 2.64s CPU 5m 7.72s WALL This run was terminated on: 5:58: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=