Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:53:53 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 99 37 10 15081 3409 483 Max 100 38 12 15096 3442 492 Sum 7171 2669 727 1086365 246639 35127 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 2502.7116 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 9.123597 celldm(2)= 1.243579 celldm(3)= 2.649959 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 1.243579 0.000000 ) a(3) = ( 0.000000 0.000000 2.649959 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.804131 -0.000000 ) b(3) = ( 0.000000 0.000000 0.377364 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 F 7.00 18.99840 F( 1.00) Be 4.00 9.01220 Be( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3249793 ) 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 ) ( 0.6217896 ) ( 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6217896 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3249793 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3249793 ) 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 ) ( -0.6217896 ) ( 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6217896 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3249793 ) 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1257881), wk = 0.0333333 k( 3) = ( 0.0000000 0.2010326 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2010326 0.1257881), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4020653 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4020653 0.1257881), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1257881), wk = 0.0666667 k( 9) = ( 0.2000000 0.2010326 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2010326 0.1257881), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4020653 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4020653 0.1257881), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1257881), wk = 0.0666667 k( 15) = ( 0.4000000 0.2010326 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2010326 0.1257881), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4020653 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4020653 0.1257881), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 1086365 G-vectors FFT dimensions: ( 90, 108, 240) Smooth grid: 246639 G-vectors FFT dimensions: ( 54, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.27 Mb ( 906, 164) NL pseudopotentials 3.26 Mb ( 453, 472) Each V/rho on FFT grid 0.59 Mb ( 38880) Each G-vector array 0.12 Mb ( 15092) G-vector shells 0.06 Mb ( 7536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.07 Mb ( 906, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.36 Mb ( 472, 2, 164) Arrays for rho mixing 4.75 Mb ( 38880, 8) Initial potential from superposition of free atoms starting charge 135.84663, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 166.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 40.0 secs total energy = -861.69888846 Ry Harris-Foulkes estimate = -863.50297770 Ry estimated scf accuracy < 2.41644952 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 4.4 total cpu time spent up to now is 69.4 secs total energy = -862.27211388 Ry Harris-Foulkes estimate = -863.31920645 Ry estimated scf accuracy < 2.08996085 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 92.2 secs total energy = -862.73839669 Ry Harris-Foulkes estimate = -862.75107423 Ry estimated scf accuracy < 0.03281392 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 7.4 total cpu time spent up to now is 129.0 secs total energy = -862.74854399 Ry Harris-Foulkes estimate = -862.75392283 Ry estimated scf accuracy < 0.01171879 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-06, avg # of iterations = 2.6 total cpu time spent up to now is 152.4 secs total energy = -862.75106989 Ry Harris-Foulkes estimate = -862.75114424 Ry estimated scf accuracy < 0.00030751 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 5.2 total cpu time spent up to now is 183.1 secs total energy = -862.75120634 Ry Harris-Foulkes estimate = -862.75120092 Ry estimated scf accuracy < 0.00001703 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.9 total cpu time spent up to now is 211.2 secs total energy = -862.75121274 Ry Harris-Foulkes estimate = -862.75121294 Ry estimated scf accuracy < 0.00000161 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.8 total cpu time spent up to now is 236.1 secs total energy = -862.75121333 Ry Harris-Foulkes estimate = -862.75121339 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.1 total cpu time spent up to now is 261.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30823 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6186 -20.6186 -20.6166 -20.6166 -20.0945 -20.0945 -20.0943 -20.0943 -19.1524 -19.1524 -19.1229 -19.1229 -19.0463 -19.0463 -19.0175 -19.0175 -18.8977 -18.8977 -18.8876 -18.8876 -18.8848 -18.8848 -18.8749 -18.8749 -15.3745 -15.3745 -15.3644 -15.3644 -15.3341 -15.3341 -15.3293 -15.3293 -4.4430 -4.4430 -4.2824 -4.2824 -4.2633 -4.2633 -4.1548 -4.1548 -4.1392 -4.1392 -4.0686 -4.0686 -3.4479 -3.4479 -3.3593 -3.3593 -3.1866 -3.1866 -2.9572 -2.9572 -2.8952 -2.8952 -2.8476 -2.8476 -2.7987 -2.7987 -2.7090 -2.7090 -2.6714 -2.6714 -2.5785 -2.5785 -2.3854 -2.3854 -2.3008 -2.3008 -2.2616 -2.2616 -2.1612 -2.1612 -1.7987 -1.7987 -1.7914 -1.7914 -1.2962 -1.2962 -1.2616 -1.2616 -1.0367 -1.0367 -1.0339 -1.0339 -0.9476 -0.9476 -0.8194 -0.8194 -0.8143 -0.8143 -0.7112 -0.7112 -0.1699 -0.1699 -0.1089 -0.1089 -0.1037 -0.1037 -0.0201 -0.0201 -0.0159 -0.0159 0.0223 0.0223 0.0385 0.0385 0.1118 0.1118 0.1455 0.1455 0.2501 0.2501 0.3192 0.3192 0.3852 0.3852 0.4131 0.4131 0.4514 0.4514 0.4949 0.4949 0.5401 0.5401 0.5641 0.5641 0.6059 0.6059 7.5664 7.5664 8.7256 8.7256 8.9216 8.9216 9.1529 9.1529 9.3652 9.3652 9.5876 9.5876 9.7921 9.7921 9.8300 9.8300 10.1550 10.1550 10.4160 10.4160 10.4305 10.4305 10.4619 10.4619 10.5628 10.5628 10.8671 10.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 0.1258 ( 30759 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6181 -20.6181 -20.6171 -20.6171 -20.0945 -20.0945 -20.0944 -20.0944 -19.1463 -19.1463 -19.1320 -19.1320 -19.0374 -19.0374 -19.0234 -19.0234 -18.8962 -18.8962 -18.8921 -18.8921 -18.8804 -18.8804 -18.8763 -18.8763 -15.3722 -15.3722 -15.3673 -15.3673 -15.3326 -15.3326 -15.3302 -15.3302 -4.4169 -4.4169 -4.3511 -4.3511 -4.2115 -4.2115 -4.1761 -4.1761 -4.1128 -4.1128 -4.0812 -4.0812 -3.4318 -3.4318 -3.3902 -3.3902 -3.1318 -3.1318 -3.0084 -3.0084 -2.9209 -2.9209 -2.8483 -2.8483 -2.7855 -2.7855 -2.7486 -2.7486 -2.6235 -2.6235 -2.5845 -2.5845 -2.3249 -2.3249 -2.2855 -2.2855 -2.2772 -2.2772 -2.2038 -2.2038 -1.7950 -1.7950 -1.7915 -1.7915 -1.2869 -1.2869 -1.2696 -1.2696 -1.0458 -1.0458 -1.0430 -1.0430 -0.9162 -0.9162 -0.8527 -0.8527 -0.7749 -0.7749 -0.7266 -0.7266 -0.1410 -0.1410 -0.1037 -0.1037 -0.0846 -0.0846 -0.0416 -0.0416 -0.0124 -0.0124 0.0130 0.0130 0.0264 0.0264 0.0602 0.0602 0.1805 0.1805 0.2252 0.2252 0.3421 0.3421 0.3740 0.3740 0.4265 0.4265 0.4637 0.4637 0.4853 0.4853 0.5390 0.5390 0.5670 0.5670 0.5948 0.5948 7.7858 7.7858 8.3557 8.3557 8.8059 8.8059 9.0021 9.0021 9.7139 9.7139 9.8021 9.8021 9.8556 9.8556 9.9825 9.9825 10.0754 10.0754 10.1652 10.1652 10.1867 10.1867 10.2440 10.2440 10.9752 10.9752 11.0552 11.0555 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 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 0.0000 0.0000 k = 0.0000 0.2010-0.0000 ( 30767 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6169 -20.6169 -20.6156 -20.6156 -20.0942 -20.0942 -20.0941 -20.0941 -19.1360 -19.1360 -19.1134 -19.1134 -19.0321 -19.0321 -19.0081 -19.0081 -18.9130 -18.9130 -18.9023 -18.9023 -18.8988 -18.8988 -18.8899 -18.8899 -15.3713 -15.3713 -15.3642 -15.3642 -15.3325 -15.3325 -15.3291 -15.3291 -4.4244 -4.4244 -4.2797 -4.2797 -4.2403 -4.2403 -4.1948 -4.1948 -4.1346 -4.1346 -4.0772 -4.0772 -3.4117 -3.4117 -3.3339 -3.3339 -3.1903 -3.1903 -2.9875 -2.9875 -2.9321 -2.9321 -2.8768 -2.8768 -2.8209 -2.8209 -2.7558 -2.7558 -2.7017 -2.7017 -2.6634 -2.6634 -2.2688 -2.2688 -2.2579 -2.2579 -2.2208 -2.2208 -2.1750 -2.1750 -1.6574 -1.6574 -1.6348 -1.6348 -1.2199 -1.2199 -1.2078 -1.2078 -1.0751 -1.0751 -1.0673 -1.0673 -0.8667 -0.8667 -0.7965 -0.7965 -0.7796 -0.7796 -0.7134 -0.7134 -0.2707 -0.2707 -0.2464 -0.2464 -0.2035 -0.2035 -0.1454 -0.1454 -0.1270 -0.1270 -0.0495 -0.0495 0.0625 0.0625 0.0653 0.0653 0.0951 0.0951 0.1635 0.1635 0.3291 0.3291 0.4120 0.4120 0.4141 0.4141 0.4914 0.4914 0.5216 0.5216 0.5661 0.5661 0.5950 0.5950 0.6266 0.6266 7.9960 7.9960 8.9052 8.9052 9.2020 9.2020 9.3101 9.3101 9.3850 9.3850 9.7036 9.7037 9.8943 9.8943 10.0626 10.0626 10.0890 10.0890 10.2545 10.2545 10.3322 10.3322 10.4503 10.4503 10.4889 10.4889 11.0701 11.0701 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 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 0.0000 0.0000 k = 0.0000 0.2010 0.1258 ( 30797 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6166 -20.6166 -20.6159 -20.6159 -20.0942 -20.0942 -20.0941 -20.0941 -19.1312 -19.1312 -19.1201 -19.1201 -19.0250 -19.0250 -19.0132 -19.0132 -18.9114 -18.9114 -18.9068 -18.9068 -18.8947 -18.8947 -18.8912 -18.8912 -15.3697 -15.3697 -15.3661 -15.3661 -15.3314 -15.3314 -15.3298 -15.3298 -4.4095 -4.4095 -4.3312 -4.3312 -4.1971 -4.1971 -4.1883 -4.1883 -4.1377 -4.1377 -4.0854 -4.0854 -3.4003 -3.4003 -3.3532 -3.3532 -3.1536 -3.1536 -3.0651 -3.0651 -2.9147 -2.9147 -2.8600 -2.8600 -2.7949 -2.7949 -2.7700 -2.7700 -2.6958 -2.6958 -2.6678 -2.6678 -2.2744 -2.2744 -2.2554 -2.2554 -2.2127 -2.2127 -2.1824 -2.1824 -1.6525 -1.6525 -1.6386 -1.6386 -1.2162 -1.2162 -1.2102 -1.2102 -1.0751 -1.0751 -1.0696 -1.0696 -0.8607 -0.8607 -0.8066 -0.8066 -0.7604 -0.7604 -0.7245 -0.7245 -0.2514 -0.2514 -0.2349 -0.2349 -0.1918 -0.1918 -0.1606 -0.1606 -0.1269 -0.1269 -0.0831 -0.0831 0.0629 0.0629 0.0724 0.0724 0.1020 0.1020 0.1399 0.1399 0.3493 0.3493 0.3876 0.3876 0.4332 0.4332 0.4738 0.4738 0.5378 0.5378 0.5792 0.5792 0.5897 0.5897 0.6172 0.6172 8.1743 8.1743 8.6292 8.6292 9.0677 9.0677 9.2532 9.2532 9.5798 9.5798 9.7148 9.7148 9.8031 9.8031 10.0636 10.0636 10.1297 10.1297 10.2634 10.2634 10.3646 10.3646 10.4808 10.4808 10.7368 10.7368 11.1182 11.1182 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 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 0.0000 0.0000 k = 0.0000-0.4021 0.0000 ( 30768 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6149 -20.6149 -20.6149 -20.6149 -20.0939 -20.0939 -20.0939 -20.0939 -19.1100 -19.1100 -19.1100 -19.1100 -19.0046 -19.0046 -19.0046 -19.0046 -18.9264 -18.9264 -18.9264 -18.9264 -18.9106 -18.9106 -18.9106 -18.9106 -15.3660 -15.3660 -15.3660 -15.3660 -15.3299 -15.3299 -15.3299 -15.3299 -4.3553 -4.3553 -4.3553 -4.3553 -4.2061 -4.2061 -4.2061 -4.2061 -4.1136 -4.1136 -4.1136 -4.1136 -3.3340 -3.3340 -3.3340 -3.3340 -3.1431 -3.1431 -3.1431 -3.1431 -2.8821 -2.8821 -2.8821 -2.8821 -2.8306 -2.8306 -2.8306 -2.8306 -2.7392 -2.7392 -2.7392 -2.7392 -2.2155 -2.2155 -2.2155 -2.2155 -2.1645 -2.1645 -2.1645 -2.1645 -1.4621 -1.4621 -1.4621 -1.4621 -1.2046 -1.2046 -1.2046 -1.2046 -1.0006 -1.0006 -1.0006 -1.0006 -0.7942 -0.7942 -0.7942 -0.7942 -0.7472 -0.7472 -0.7472 -0.7472 -0.4156 -0.4156 -0.4156 -0.4156 -0.3494 -0.3494 -0.3494 -0.3494 -0.1751 -0.1751 -0.1751 -0.1751 0.0855 0.0855 0.0855 0.0855 0.1885 0.1885 0.1885 0.1885 0.2726 0.2726 0.2726 0.2726 0.4021 0.4021 0.4021 0.4021 0.5590 0.5590 0.5590 0.5590 0.7108 0.7108 0.7108 0.7108 8.7283 8.7283 8.7283 8.7283 9.5621 9.5621 9.5621 9.5621 9.5886 9.5886 9.5886 9.5886 9.9675 9.9675 9.9675 9.9675 10.4699 10.4699 10.4699 10.4699 10.6826 10.6826 10.6826 10.6827 10.8539 10.8539 10.8539 10.8539 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 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 0.0000 0.0000 k = 0.0000-0.4021 0.1258 ( 30772 PWs) bands (ev): -94.8416 -94.8416 -94.8416 -94.8416 -94.8413 -94.8413 -94.8413 -94.8413 -20.6149 -20.6149 -20.6149 -20.6149 -20.0939 -20.0939 -20.0939 -20.0939 -19.1101 -19.1101 -19.1101 -19.1101 -19.0043 -19.0043 -19.0043 -19.0043 -18.9270 -18.9270 -18.9270 -18.9270 -18.9102 -18.9102 -18.9102 -18.9102 -15.3660 -15.3660 -15.3660 -15.3660 -15.3298 -15.3298 -15.3298 -15.3298 -4.3652 -4.3652 -4.3621 -4.3621 -4.1875 -4.1875 -4.1758 -4.1758 -4.1331 -4.1331 -4.1248 -4.1248 -3.3357 -3.3357 -3.3269 -3.3269 -3.1588 -3.1588 -3.1431 -3.1431 -2.8766 -2.8766 -2.8713 -2.8713 -2.8303 -2.8303 -2.8237 -2.8237 -2.7503 -2.7503 -2.7439 -2.7439 -2.2216 -2.2216 -2.2195 -2.2195 -2.1599 -2.1599 -2.1581 -2.1581 -1.4664 -1.4664 -1.4662 -1.4662 -1.1998 -1.1998 -1.1990 -1.1990 -1.0005 -1.0005 -1.0001 -1.0001 -0.8065 -0.8065 -0.8030 -0.8030 -0.7386 -0.7386 -0.7348 -0.7348 -0.4128 -0.4128 -0.4117 -0.4117 -0.3498 -0.3498 -0.3495 -0.3495 -0.1726 -0.1726 -0.1719 -0.1719 0.0716 0.0716 0.0735 0.0735 0.1795 0.1795 0.1805 0.1805 0.2815 0.2815 0.2831 0.2831 0.4054 0.4054 0.4093 0.4093 0.5574 0.5574 0.5596 0.5596 0.7107 0.7107 0.7111 0.7111 8.7369 8.7369 8.7369 8.7369 9.4549 9.4549 9.4557 9.4557 9.6719 9.6719 9.6727 9.6727 9.9664 9.9664 9.9670 9.9670 10.4669 10.4669 10.4677 10.4677 10.5800 10.5800 10.5801 10.5801 10.8551 10.8551 10.8557 10.8558 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 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 30816 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5725 -20.5725 -20.5708 -20.5708 -20.1497 -20.1497 -20.1493 -20.1493 -19.1327 -19.1327 -19.1088 -19.1088 -19.0476 -19.0476 -19.0243 -19.0243 -18.8946 -18.8946 -18.8864 -18.8864 -18.8842 -18.8842 -18.8761 -18.8761 -15.3777 -15.3777 -15.3687 -15.3687 -15.3448 -15.3448 -15.3400 -15.3400 -4.4319 -4.4319 -4.2893 -4.2893 -4.2649 -4.2649 -4.1828 -4.1828 -4.0408 -4.0408 -4.0146 -4.0146 -3.4443 -3.4443 -3.3827 -3.3827 -3.2003 -3.2003 -3.0946 -3.0946 -3.0142 -3.0142 -2.9589 -2.9589 -2.9213 -2.9213 -2.8861 -2.8861 -2.8212 -2.8212 -2.7176 -2.7176 -2.2834 -2.2834 -2.0826 -2.0826 -2.0287 -2.0287 -2.0193 -2.0193 -1.4881 -1.4881 -1.4588 -1.4588 -1.3699 -1.3699 -1.2376 -1.2376 -1.1296 -1.1296 -1.1033 -1.1033 -0.9497 -0.9497 -0.8836 -0.8836 -0.8655 -0.8655 -0.8202 -0.8202 -0.2383 -0.2383 -0.1793 -0.1793 -0.1354 -0.1354 -0.1030 -0.1030 -0.0410 -0.0410 0.0467 0.0467 0.0835 0.0835 0.1691 0.1691 0.2073 0.2073 0.2494 0.2494 0.3221 0.3221 0.4008 0.4008 0.4266 0.4266 0.4453 0.4453 0.4923 0.4923 0.5105 0.5105 0.5373 0.5373 0.6186 0.6186 7.9840 7.9840 8.8089 8.8089 8.8636 8.8636 9.0116 9.0116 9.4103 9.4103 9.5849 9.5849 9.7333 9.7333 10.1734 10.1734 10.2484 10.2484 10.2504 10.2504 10.3256 10.3256 10.5313 10.5313 10.7621 10.7621 10.9912 10.9913 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 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 0.0000 0.0000 k = 0.2000-0.0000 0.1258 ( 30795 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5721 -20.5721 -20.5712 -20.5712 -20.1496 -20.1496 -20.1494 -20.1494 -19.1278 -19.1278 -19.1162 -19.1162 -19.0403 -19.0403 -19.0290 -19.0290 -18.8934 -18.8934 -18.8900 -18.8900 -18.8806 -18.8806 -18.8773 -18.8773 -15.3758 -15.3758 -15.3713 -15.3713 -15.3433 -15.3433 -15.3410 -15.3410 -4.4089 -4.4089 -4.3500 -4.3500 -4.2187 -4.2187 -4.1900 -4.1900 -4.0341 -4.0341 -4.0209 -4.0209 -3.4313 -3.4313 -3.4015 -3.4015 -3.1586 -3.1586 -3.0701 -3.0701 -3.0634 -3.0634 -2.9962 -2.9962 -2.9230 -2.9230 -2.9188 -2.9188 -2.7667 -2.7667 -2.7278 -2.7278 -2.2261 -2.2261 -2.1251 -2.1251 -2.0298 -2.0298 -2.0258 -2.0258 -1.4787 -1.4787 -1.4645 -1.4645 -1.3335 -1.3335 -1.2676 -1.2676 -1.1292 -1.1292 -1.1178 -1.1178 -0.9184 -0.9184 -0.8807 -0.8807 -0.8681 -0.8681 -0.8393 -0.8393 -0.2071 -0.2071 -0.1667 -0.1667 -0.1372 -0.1372 -0.0976 -0.0976 -0.0607 -0.0607 0.0101 0.0101 0.1009 0.1009 0.1443 0.1443 0.2124 0.2124 0.2347 0.2347 0.3582 0.3582 0.4111 0.4111 0.4253 0.4253 0.4510 0.4510 0.4658 0.4658 0.4905 0.4905 0.5695 0.5695 0.6048 0.6048 8.1561 8.1561 8.5631 8.5631 8.8662 8.8662 8.9725 8.9725 9.5688 9.5688 9.6114 9.6114 9.7933 9.7933 9.9825 9.9825 10.1604 10.1604 10.2045 10.2045 10.4593 10.4593 10.5086 10.5086 10.6348 10.6348 11.1464 11.1466 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 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 0.0000 0.0000 k = 0.2000 0.2010-0.0000 ( 30769 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5711 -20.5711 -20.5699 -20.5699 -20.1493 -20.1493 -20.1490 -20.1490 -19.1185 -19.1185 -19.1002 -19.1002 -19.0346 -19.0346 -19.0157 -19.0157 -18.9080 -18.9080 -18.8998 -18.8998 -18.8963 -18.8963 -18.8893 -18.8893 -15.3754 -15.3754 -15.3690 -15.3690 -15.3439 -15.3439 -15.3405 -15.3405 -4.4072 -4.4072 -4.2894 -4.2894 -4.2587 -4.2587 -4.1979 -4.1979 -4.0499 -4.0499 -4.0124 -4.0124 -3.4391 -3.4391 -3.3970 -3.3970 -3.1976 -3.1976 -3.0541 -3.0541 -3.0231 -3.0231 -2.9538 -2.9538 -2.8957 -2.8957 -2.8850 -2.8850 -2.8081 -2.8081 -2.6753 -2.6753 -2.1850 -2.1850 -2.1049 -2.1049 -2.0821 -2.0821 -2.0577 -2.0577 -1.5058 -1.5058 -1.4923 -1.4923 -1.4619 -1.4619 -1.3810 -1.3810 -0.9878 -0.9878 -0.9613 -0.9613 -0.9347 -0.9347 -0.8672 -0.8672 -0.8074 -0.8074 -0.7384 -0.7384 -0.3540 -0.3540 -0.2978 -0.2978 -0.1741 -0.1741 -0.1247 -0.1247 -0.0538 -0.0538 0.0102 0.0102 0.0882 0.0882 0.1241 0.1241 0.1683 0.1683 0.2333 0.2333 0.3206 0.3206 0.3701 0.3701 0.3974 0.3974 0.4556 0.4556 0.5038 0.5038 0.5679 0.5679 0.5805 0.5805 0.6130 0.6130 8.3433 8.3433 8.9904 8.9904 9.1469 9.1469 9.1839 9.1839 9.4139 9.4139 9.7165 9.7165 9.8520 9.8520 9.8927 9.8927 9.9193 9.9193 10.1789 10.1789 10.3047 10.3047 10.6829 10.6829 10.8341 10.8341 11.1519 11.1519 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 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 0.0000 0.0000 k = 0.2000 0.2010 0.1258 ( 30813 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5708 -20.5708 -20.5702 -20.5702 -20.1493 -20.1493 -20.1491 -20.1491 -19.1146 -19.1146 -19.1056 -19.1056 -19.0290 -19.0290 -19.0198 -19.0198 -18.9067 -18.9067 -18.9031 -18.9031 -18.8932 -18.8932 -18.8903 -18.8903 -15.3740 -15.3740 -15.3708 -15.3708 -15.3429 -15.3429 -15.3412 -15.3412 -4.3907 -4.3907 -4.3358 -4.3358 -4.2232 -4.2232 -4.2016 -4.2016 -4.0499 -4.0499 -4.0127 -4.0127 -3.4292 -3.4292 -3.4082 -3.4082 -3.1682 -3.1682 -3.0925 -3.0925 -3.0244 -3.0244 -2.9675 -2.9675 -2.9137 -2.9137 -2.8841 -2.8841 -2.7483 -2.7483 -2.6914 -2.6914 -2.1710 -2.1710 -2.1310 -2.1310 -2.0743 -2.0743 -2.0612 -2.0612 -1.5038 -1.5038 -1.4961 -1.4961 -1.4392 -1.4392 -1.3974 -1.3974 -0.9911 -0.9911 -0.9739 -0.9739 -0.9061 -0.9061 -0.8763 -0.8763 -0.7980 -0.7980 -0.7527 -0.7527 -0.3337 -0.3337 -0.3050 -0.3050 -0.1501 -0.1501 -0.1103 -0.1103 -0.0736 -0.0736 -0.0348 -0.0348 0.1010 0.1010 0.1168 0.1168 0.1832 0.1832 0.2152 0.2152 0.3385 0.3385 0.3712 0.3712 0.3959 0.3959 0.4355 0.4355 0.5257 0.5257 0.5658 0.5658 0.5827 0.5827 0.6058 0.6058 8.4892 8.4892 8.8532 8.8532 9.0332 9.0332 9.1146 9.1146 9.6212 9.6212 9.7400 9.7400 9.8109 9.8109 9.8205 9.8205 9.9415 9.9415 10.0848 10.0848 10.4655 10.4655 10.7370 10.7370 10.8630 10.8630 11.1699 11.1699 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 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 0.0000 0.0000 k = 0.2000-0.4021 0.0000 ( 30832 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5693 -20.5693 -20.5693 -20.5693 -20.1489 -20.1489 -20.1489 -20.1489 -19.0965 -19.0965 -19.0965 -19.0965 -19.0117 -19.0117 -19.0117 -19.0117 -18.9200 -18.9200 -18.9200 -18.9200 -18.9069 -18.9069 -18.9069 -18.9069 -15.3712 -15.3712 -15.3712 -15.3712 -15.3420 -15.3420 -15.3420 -15.3420 -4.3418 -4.3418 -4.3418 -4.3418 -4.2301 -4.2301 -4.2301 -4.2301 -4.0318 -4.0318 -4.0318 -4.0318 -3.4177 -3.4177 -3.4177 -3.4177 -3.1458 -3.1458 -3.1458 -3.1458 -2.9506 -2.9506 -2.9506 -2.9506 -2.8680 -2.8680 -2.8680 -2.8680 -2.7318 -2.7318 -2.7318 -2.7318 -2.1386 -2.1386 -2.1386 -2.1386 -2.0604 -2.0604 -2.0604 -2.0604 -1.5344 -1.5344 -1.5344 -1.5344 -1.4961 -1.4961 -1.4961 -1.4961 -0.8957 -0.8957 -0.8957 -0.8957 -0.8669 -0.8669 -0.8669 -0.8669 -0.6763 -0.6763 -0.6763 -0.6763 -0.4399 -0.4399 -0.4399 -0.4399 -0.1650 -0.1650 -0.1650 -0.1650 -0.1136 -0.1136 -0.1136 -0.1136 0.0831 0.0831 0.0831 0.0831 0.2452 0.2452 0.2452 0.2452 0.2712 0.2712 0.2712 0.2712 0.4056 0.4056 0.4056 0.4056 0.5435 0.5435 0.5435 0.5435 0.6603 0.6603 0.6603 0.6603 8.9921 8.9921 8.9921 8.9921 9.2563 9.2563 9.2563 9.2563 9.5356 9.5356 9.5356 9.5356 10.1065 10.1065 10.1065 10.1065 10.1480 10.1480 10.1480 10.1480 10.5971 10.5971 10.5971 10.5971 10.8545 10.8545 10.8545 10.8545 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 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 0.0000 0.0000 k = 0.2000-0.4021 0.1258 ( 30822 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.5693 -20.5693 -20.5693 -20.5693 -20.1489 -20.1489 -20.1489 -20.1489 -19.0965 -19.0965 -19.0965 -19.0965 -19.0116 -19.0116 -19.0116 -19.0116 -18.9202 -18.9202 -18.9202 -18.9202 -18.9067 -18.9067 -18.9067 -18.9067 -15.3712 -15.3712 -15.3712 -15.3712 -15.3420 -15.3420 -15.3420 -15.3420 -4.3472 -4.3472 -4.3447 -4.3447 -4.2266 -4.2266 -4.2228 -4.2228 -4.0329 -4.0329 -4.0319 -4.0319 -3.4181 -3.4181 -3.4148 -3.4148 -3.1565 -3.1565 -3.1497 -3.1497 -2.9577 -2.9577 -2.9417 -2.9417 -2.8705 -2.8705 -2.8420 -2.8420 -2.7410 -2.7410 -2.7319 -2.7319 -2.1497 -2.1497 -2.1488 -2.1488 -2.0541 -2.0541 -2.0533 -2.0533 -1.5423 -1.5423 -1.5409 -1.5409 -1.4888 -1.4888 -1.4878 -1.4878 -0.8947 -0.8947 -0.8865 -0.8865 -0.8749 -0.8749 -0.8670 -0.8670 -0.6778 -0.6778 -0.6766 -0.6766 -0.4358 -0.4358 -0.4355 -0.4355 -0.1630 -0.1630 -0.1619 -0.1619 -0.1168 -0.1168 -0.1158 -0.1158 0.0750 0.0750 0.0755 0.0755 0.2333 0.2333 0.2342 0.2342 0.2823 0.2823 0.2844 0.2844 0.4083 0.4083 0.4108 0.4108 0.5420 0.5420 0.5437 0.5437 0.6608 0.6608 0.6612 0.6612 8.9875 8.9875 8.9875 8.9875 9.2430 9.2430 9.2433 9.2433 9.5810 9.5810 9.5812 9.5812 9.9921 9.9921 9.9928 9.9928 10.1775 10.1775 10.1780 10.1780 10.6746 10.6746 10.6752 10.6752 10.7948 10.7948 10.7957 10.7957 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 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 30826 PWs) bands (ev): -94.8415 -94.8415 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0.3861 0.3890 0.3890 0.4823 0.4823 0.5622 0.5622 0.5757 0.5757 0.6469 0.6469 0.6612 0.6612 8.6958 8.6958 8.8302 8.8302 8.8599 8.8599 8.9238 8.9238 9.0379 9.0379 9.6898 9.6898 9.8339 9.8339 9.9740 9.9740 9.9887 9.9887 10.4005 10.4005 10.5389 10.5390 10.8857 10.8858 11.3524 11.3525 11.3790 11.3796 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 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 0.0000 0.0000 k = 0.4000-0.0000 0.1258 ( 30851 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.4483 -20.4483 -20.4477 -20.4477 -20.2875 -20.2875 -20.2872 -20.2872 -19.0869 -19.0869 -19.0823 -19.0823 -19.0537 -19.0537 -19.0496 -19.0496 -18.8870 -18.8870 -18.8856 -18.8856 -18.8819 -18.8819 -18.8806 -18.8806 -15.3776 -15.3776 -15.3745 -15.3745 -15.3643 -15.3643 -15.3620 -15.3620 -4.3903 -4.3903 -4.3579 -4.3579 -4.3025 -4.3025 -4.2963 -4.2963 -3.7844 -3.7844 -3.7702 -3.7702 -3.5321 -3.5321 -3.5203 -3.5203 -3.2223 -3.2223 -3.2072 -3.2072 -3.1699 -3.1699 -3.1361 -3.1361 -3.0098 -3.0098 -2.9712 -2.9712 -2.8715 -2.8715 -2.8549 -2.8549 -1.9690 -1.9690 -1.8696 -1.8696 -1.7520 -1.7520 -1.7326 -1.7326 -1.6057 -1.6057 -1.5163 -1.5163 -1.4146 -1.4146 -1.3955 -1.3955 -1.0931 -1.0931 -1.0686 -1.0686 -1.0039 -1.0039 -0.9819 -0.9819 -0.6271 -0.6271 -0.5905 -0.5905 -0.3562 -0.3562 -0.3164 -0.3164 -0.2623 -0.2623 -0.2143 -0.2143 -0.1378 -0.1378 -0.1014 -0.1014 0.1469 0.1469 0.1666 0.1666 0.2045 0.2045 0.2273 0.2273 0.3122 0.3122 0.3530 0.3530 0.4115 0.4115 0.4513 0.4513 0.5897 0.5897 0.6022 0.6022 0.6327 0.6327 0.6458 0.6458 8.6173 8.6173 8.6828 8.6828 8.9661 8.9661 9.0091 9.0091 9.2433 9.2433 9.7009 9.7009 9.8587 9.8587 10.0350 10.0350 10.1692 10.1692 10.1735 10.1735 10.2964 10.2964 10.5668 10.5668 11.2285 11.2285 11.2874 11.2874 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 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 0.0000 0.0000 k = 0.4000 0.2010-0.0000 ( 30830 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.4476 -20.4476 -20.4468 -20.4468 -20.2871 -20.2871 -20.2867 -20.2867 -19.0788 -19.0788 -19.0717 -19.0717 -19.0468 -19.0468 -19.0400 -19.0400 -18.8975 -18.8975 -18.8945 -18.8945 -18.8930 -18.8930 -18.8902 -18.8902 -15.3783 -15.3783 -15.3736 -15.3736 -15.3662 -15.3662 -15.3626 -15.3626 -4.3833 -4.3833 -4.3281 -4.3281 -4.3089 -4.3089 -4.2964 -4.2964 -3.7813 -3.7813 -3.7613 -3.7613 -3.5626 -3.5626 -3.5270 -3.5270 -3.2126 -3.2126 -3.1299 -3.1299 -3.1196 -3.1196 -3.0692 -3.0692 -3.0115 -3.0115 -2.9355 -2.9355 -2.8698 -2.8698 -2.8200 -2.8200 -2.0029 -2.0029 -1.8796 -1.8796 -1.8458 -1.8458 -1.7975 -1.7975 -1.6745 -1.6745 -1.5674 -1.5674 -1.4329 -1.4329 -1.3909 -1.3909 -1.1843 -1.1843 -1.1233 -1.1233 -1.1147 -1.1147 -1.0907 -1.0907 -0.5171 -0.5171 -0.4507 -0.4507 -0.4118 -0.4118 -0.3806 -0.3806 -0.1885 -0.1885 -0.1560 -0.1560 -0.0592 -0.0592 -0.0161 -0.0161 0.1484 0.1484 0.1694 0.1694 0.2257 0.2257 0.2858 0.2858 0.3501 0.3501 0.3878 0.3878 0.4058 0.4058 0.4454 0.4454 0.5279 0.5279 0.5491 0.5491 0.6053 0.6053 0.6117 0.6117 8.7896 8.7896 8.9649 8.9649 8.9710 8.9710 9.0556 9.0556 9.2748 9.2748 9.8133 9.8133 9.8558 9.8558 9.9597 9.9597 10.1004 10.1004 10.1685 10.1685 10.4716 10.4716 10.7058 10.7058 10.8271 10.8271 10.8860 10.8860 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 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 0.0000 0.0000 k = 0.4000 0.2010 0.1258 ( 30817 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.4474 -20.4474 -20.4470 -20.4470 -20.2870 -20.2870 -20.2868 -20.2868 -19.0773 -19.0773 -19.0738 -19.0738 -19.0448 -19.0448 -19.0415 -19.0415 -18.8970 -18.8970 -18.8957 -18.8957 -18.8918 -18.8918 -18.8906 -18.8906 -15.3773 -15.3773 -15.3750 -15.3750 -15.3650 -15.3650 -15.3633 -15.3633 -4.3727 -4.3727 -4.3470 -4.3470 -4.3017 -4.3017 -4.2963 -4.2963 -3.7780 -3.7780 -3.7621 -3.7621 -3.5589 -3.5589 -3.5290 -3.5290 -3.1936 -3.1936 -3.1508 -3.1508 -3.1220 -3.1220 -3.0845 -3.0845 -2.9929 -2.9929 -2.9577 -2.9577 -2.8455 -2.8455 -2.8240 -2.8240 -1.9807 -1.9807 -1.9211 -1.9211 -1.8258 -1.8258 -1.8044 -1.8044 -1.6524 -1.6524 -1.5890 -1.5890 -1.4308 -1.4308 -1.3899 -1.3899 -1.1773 -1.1773 -1.1393 -1.1393 -1.1072 -1.1072 -1.0933 -1.0933 -0.5021 -0.5021 -0.4662 -0.4662 -0.3970 -0.3970 -0.3819 -0.3819 -0.1620 -0.1620 -0.1308 -0.1308 -0.0865 -0.0865 -0.0517 -0.0517 0.1528 0.1528 0.1624 0.1624 0.2432 0.2432 0.2724 0.2724 0.3575 0.3575 0.3771 0.3771 0.4104 0.4104 0.4311 0.4311 0.5487 0.5487 0.5648 0.5648 0.5950 0.5950 0.6010 0.6010 8.7912 8.7912 8.8683 8.8683 9.0588 9.0588 9.1009 9.1009 9.3601 9.3601 9.6514 9.6514 9.8636 9.8636 10.0206 10.0206 10.0740 10.0740 10.2351 10.2351 10.2691 10.2691 10.5280 10.5281 11.0525 11.0525 11.1792 11.1792 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 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 0.0000 0.0000 k = 0.4000-0.4021 0.0000 ( 30844 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.4464 -20.4464 -20.4464 -20.4464 -20.2865 -20.2865 -20.2865 -20.2865 -19.0653 -19.0653 -19.0653 -19.0653 -19.0333 -19.0333 -19.0333 -19.0333 -18.9076 -18.9076 -18.9076 -18.9076 -18.9024 -18.9024 -18.9024 -18.9024 -15.3762 -15.3762 -15.3762 -15.3762 -15.3652 -15.3652 -15.3652 -15.3652 -4.3387 -4.3387 -4.3387 -4.3387 -4.3064 -4.3064 -4.3064 -4.3064 -3.7639 -3.7639 -3.7639 -3.7639 -3.5549 -3.5549 -3.5549 -3.5549 -3.1520 -3.1520 -3.1520 -3.1520 -3.0068 -3.0068 -3.0068 -3.0068 -2.9766 -2.9766 -2.9766 -2.9766 -2.8148 -2.8148 -2.8148 -2.8148 -1.9156 -1.9156 -1.9156 -1.9156 -1.8587 -1.8587 -1.8587 -1.8587 -1.7521 -1.7521 -1.7521 -1.7521 -1.5728 -1.5728 -1.5728 -1.5728 -1.1596 -1.1596 -1.1596 -1.1596 -1.0744 -1.0744 -1.0744 -1.0744 -0.4350 -0.4350 -0.4350 -0.4350 -0.4244 -0.4244 -0.4244 -0.4244 -0.0844 -0.0844 -0.0844 -0.0844 -0.0253 -0.0253 -0.0253 -0.0253 0.2449 0.2449 0.2449 0.2449 0.2768 0.2768 0.2768 0.2768 0.3477 0.3477 0.3477 0.3477 0.4065 0.4065 0.4065 0.4065 0.5162 0.5162 0.5162 0.5162 0.5653 0.5653 0.5653 0.5653 8.9478 8.9478 8.9478 8.9478 9.0871 9.0871 9.0871 9.0871 9.7333 9.7333 9.7333 9.7333 10.0090 10.0090 10.0090 10.0090 10.2492 10.2492 10.2492 10.2492 10.3835 10.3835 10.3835 10.3835 11.0893 11.0893 11.0893 11.0893 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 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 0.0000 0.0000 k = 0.4000-0.4021 0.1258 ( 30794 PWs) bands (ev): -94.8415 -94.8415 -94.8415 -94.8415 -94.8414 -94.8414 -94.8414 -94.8414 -20.4464 -20.4464 -20.4464 -20.4464 -20.2865 -20.2865 -20.2865 -20.2865 -19.0654 -19.0654 -19.0654 -19.0654 -19.0333 -19.0333 -19.0333 -19.0333 -18.9076 -18.9076 -18.9076 -18.9076 -18.9024 -18.9024 -18.9024 -18.9024 -15.3763 -15.3763 -15.3763 -15.3763 -15.3651 -15.3651 -15.3651 -15.3651 -4.3400 -4.3400 -4.3389 -4.3389 -4.3067 -4.3067 -4.3056 -4.3056 -3.7623 -3.7623 -3.7623 -3.7623 -3.5547 -3.5547 -3.5545 -3.5545 -3.1522 -3.1522 -3.1501 -3.1501 -3.0536 -3.0536 -3.0449 -3.0449 -2.9370 -2.9370 -2.9272 -2.9272 -2.8168 -2.8168 -2.8135 -2.8135 -1.9328 -1.9328 -1.9321 -1.9321 -1.8434 -1.8434 -1.8423 -1.8423 -1.7570 -1.7570 -1.7569 -1.7569 -1.5728 -1.5728 -1.5725 -1.5725 -1.1575 -1.1575 -1.1571 -1.1571 -1.0769 -1.0769 -1.0766 -1.0766 -0.4336 -0.4336 -0.4324 -0.4324 -0.4217 -0.4217 -0.4214 -0.4214 -0.0803 -0.0803 -0.0772 -0.0772 -0.0387 -0.0387 -0.0387 -0.0387 0.2440 0.2440 0.2450 0.2450 0.2779 0.2779 0.2786 0.2786 0.3505 0.3505 0.3532 0.3532 0.4047 0.4047 0.4075 0.4075 0.5147 0.5147 0.5157 0.5157 0.5662 0.5662 0.5669 0.5669 8.9766 8.9766 8.9767 8.9767 9.1581 9.1581 9.1583 9.1583 9.5636 9.5636 9.5647 9.5647 9.7261 9.7261 9.7265 9.7265 10.5192 10.5192 10.5217 10.5217 10.6864 10.6864 10.6891 10.6891 11.0669 11.0669 11.0672 11.0672 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 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 0.0000 0.0000 the Fermi energy is 4.7646 ev ! total energy = -862.75121342 Ry Harris-Foulkes estimate = -862.75121342 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -615.28040064 Ry hartree contribution = 358.08402225 Ry xc contribution = -164.69027576 Ry ewald contribution = -440.86455928 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsBeF3.save init_run : 8.43s CPU 8.64s WALL ( 1 calls) electrons : 250.26s CPU 252.23s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 6.84s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 216.58s CPU 218.11s WALL ( 9 calls) sum_band : 28.93s CPU 29.18s WALL ( 9 calls) v_of_rho : 0.43s CPU 0.47s WALL ( 10 calls) v_h : 0.04s CPU 0.04s WALL ( 10 calls) v_xc : 0.39s CPU 0.43s WALL ( 10 calls) newd : 4.21s CPU 4.25s WALL ( 10 calls) mix_rho : 0.22s CPU 0.30s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.80s WALL ( 342 calls) cegterg : 204.93s CPU 206.35s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 162 calls) addusdens : 0.76s CPU 0.77s WALL ( 9 calls) Called by *egterg: h_psi : 127.14s CPU 128.40s WALL ( 862 calls) s_psi : 10.16s CPU 10.07s WALL ( 862 calls) g_psi : 0.22s CPU 0.28s WALL ( 682 calls) cdiaghg : 40.08s CPU 40.19s WALL ( 844 calls) cegterg:over : 12.52s CPU 12.56s WALL ( 682 calls) cegterg:upda : 10.82s CPU 10.82s WALL ( 682 calls) cegterg:last : 3.51s CPU 3.52s WALL ( 162 calls) cdiaghg:chol : 2.04s CPU 2.06s WALL ( 844 calls) cdiaghg:inve : 1.58s CPU 1.60s WALL ( 844 calls) cdiaghg:para : 3.37s CPU 3.25s WALL ( 1688 calls) Called by h_psi: h_psi:vloc : 97.45s CPU 98.66s WALL ( 862 calls) h_psi:vnl : 28.96s CPU 29.05s WALL ( 862 calls) add_vuspsi : 15.35s CPU 15.35s WALL ( 862 calls) General routines calbec : 18.23s CPU 18.31s WALL ( 1024 calls) fft : 0.97s CPU 1.15s WALL ( 294 calls) ffts : 0.05s CPU 0.06s WALL ( 76 calls) fftw : 104.90s CPU 106.10s WALL ( 361860 calls) interpolate : 0.32s CPU 0.36s WALL ( 76 calls) Parallel routines fft_scatter : 56.51s CPU 57.76s WALL ( 362230 calls) PWSCF : 4m33.19s CPU 4m39.88s WALL This run was terminated on: 22:58:33 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=