Program PWSCF v.5.1.1 starts on 22Jul2015 at 5: 2:29 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 3996 1753 259 Max 47 28 8 4011 1779 270 Sum 3007 1745 493 256313 113257 16959 bravais-lattice index = 14 lattice parameter (alat) = 10.7525 a.u. unit-cell volume = 2602.9784 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.752541 celldm(2)= 1.008787 celldm(3)= 2.075571 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 1.008787 0.000000 ) a(3) = ( 0.000000 0.000000 2.075571 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.991289 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481795 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 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 ) ( 0.5043937 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0377856 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 ) ( 0.5043937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0377856 ) 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 ) ( -0.5043937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0377856 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 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 = 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 ) ( -0.5043937 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0377856 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1605984), wk = 0.0416667 k( 3) = ( 0.0000000 0.2478223 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2478223 0.1605984), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4956446 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4956446 0.1605984), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1605984), wk = 0.0833333 k( 9) = ( 0.2500000 0.2478223 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2478223 0.1605984), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4956446 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4956446 0.1605984), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1605984), wk = 0.0416667 k( 15) = ( -0.5000000 0.2478223 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2478223 0.1605984), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4956446 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4956446 0.1605984), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 256313 G-vectors FFT dimensions: ( 64, 64, 128) Smooth grid: 113257 G-vectors FFT dimensions: ( 48, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 466, 134) NL pseudopotentials 1.05 Mb ( 233, 296) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 4011) G-vector shells 0.02 Mb ( 2029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 466, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99311, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 77.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs total energy = -475.88237959 Ry Harris-Foulkes estimate = -479.76684910 Ry estimated scf accuracy < 8.88945117 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 2.8 total cpu time spent up to now is 35.7 secs total energy = -477.86064762 Ry Harris-Foulkes estimate = -477.90991592 Ry estimated scf accuracy < 0.27235184 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.5 total cpu time spent up to now is 62.1 secs total energy = -477.93135793 Ry Harris-Foulkes estimate = -477.97238666 Ry estimated scf accuracy < 0.12594197 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.9 total cpu time spent up to now is 74.0 secs total energy = -477.94726510 Ry Harris-Foulkes estimate = -477.94956459 Ry estimated scf accuracy < 0.02398358 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 5.6 total cpu time spent up to now is 99.0 secs total energy = -477.94142164 Ry Harris-Foulkes estimate = -477.96063076 Ry estimated scf accuracy < 0.05169661 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 114.5 secs total energy = -477.94556144 Ry Harris-Foulkes estimate = -477.94717442 Ry estimated scf accuracy < 0.00383094 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 5.1 total cpu time spent up to now is 139.6 secs total energy = -477.94901013 Ry Harris-Foulkes estimate = -477.95175664 Ry estimated scf accuracy < 0.00890863 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 149.7 secs total energy = -477.94914072 Ry Harris-Foulkes estimate = -477.94948508 Ry estimated scf accuracy < 0.00222000 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.2 total cpu time spent up to now is 166.3 secs total energy = -477.94979463 Ry Harris-Foulkes estimate = -477.94985829 Ry estimated scf accuracy < 0.00026769 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.2 total cpu time spent up to now is 177.7 secs total energy = -477.94977486 Ry Harris-Foulkes estimate = -477.94981262 Ry estimated scf accuracy < 0.00007212 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 198.1 secs total energy = -477.94979893 Ry Harris-Foulkes estimate = -477.94986029 Ry estimated scf accuracy < 0.00020001 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 3.9 total cpu time spent up to now is 211.5 secs total energy = -477.94981013 Ry Harris-Foulkes estimate = -477.94981706 Ry estimated scf accuracy < 0.00002173 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.8 total cpu time spent up to now is 228.4 secs total energy = -477.94982061 Ry Harris-Foulkes estimate = -477.94982090 Ry estimated scf accuracy < 0.00000138 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.4 total cpu time spent up to now is 242.6 secs total energy = -477.94982068 Ry Harris-Foulkes estimate = -477.94982093 Ry estimated scf accuracy < 0.00000122 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.7 total cpu time spent up to now is 255.3 secs total energy = -477.94982064 Ry Harris-Foulkes estimate = -477.94982084 Ry estimated scf accuracy < 0.00000052 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 270.2 secs total energy = -477.94982076 Ry Harris-Foulkes estimate = -477.94982077 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 291.7 secs total energy = -477.94982078 Ry Harris-Foulkes estimate = -477.94982079 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 301.7 secs total energy = -477.94982078 Ry Harris-Foulkes estimate = -477.94982078 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-12, avg # of iterations = 3.0 total cpu time spent up to now is 316.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14157 PWs) bands (ev): -13.9984 -13.9984 -13.6554 -13.6554 -13.4404 -13.4404 -12.7688 -12.7688 -12.6636 -12.6636 -12.5613 -12.5613 -12.4426 -12.4426 -12.3182 -12.3182 -12.1970 -12.1970 -12.1498 -12.1498 -11.8829 -11.8829 -11.8784 -11.8784 -5.6908 -5.6908 -5.5500 -5.5500 -5.4236 -5.4236 -5.3619 -5.3619 -5.3445 -5.3445 -4.5325 -4.5325 -3.7173 -3.7173 -2.7791 -2.7791 -0.8719 -0.8719 -0.3751 -0.3751 -0.1838 -0.1838 -0.1056 -0.1056 0.0837 0.0837 0.1128 0.1128 0.3607 0.3607 0.4866 0.4866 0.5063 0.5063 0.8192 0.8192 1.1046 1.1046 1.4123 1.4123 1.6487 1.6487 1.6827 1.6827 1.7659 1.7659 1.9508 1.9508 2.0315 2.0315 2.1598 2.1598 2.1741 2.1741 2.5017 2.5017 2.8247 2.8247 2.8874 2.8874 2.9541 2.9541 2.9902 2.9902 3.0545 3.0545 3.0814 3.0814 3.2018 3.2018 3.2103 3.2103 3.3030 3.3030 3.4010 3.4010 3.4266 3.4266 3.6041 3.6041 3.8249 3.8249 3.9055 3.9055 3.9612 3.9612 4.2709 4.2709 5.9040 5.9040 6.3657 6.3657 7.1080 7.1080 7.3286 7.3286 7.5697 7.5697 7.8450 7.8450 8.1361 8.1361 8.2037 8.2037 8.7761 8.7761 8.9240 8.9240 9.4401 9.4401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1606 ( 14197 PWs) bands (ev): -13.9478 -13.9478 -13.8049 -13.8049 -13.2356 -13.2356 -12.9458 -12.9458 -12.6438 -12.6438 -12.5944 -12.5944 -12.3277 -12.3277 -12.2793 -12.2793 -12.2236 -12.2236 -12.1930 -12.1930 -11.8815 -11.8815 -11.8793 -11.8793 -5.6618 -5.6618 -5.5946 -5.5946 -5.3994 -5.3994 -5.3716 -5.3716 -5.2056 -5.2056 -4.8394 -4.8394 -3.3763 -3.3763 -2.9465 -2.9465 -0.7677 -0.7677 -0.5178 -0.5178 -0.1760 -0.1760 -0.0718 -0.0718 0.0666 0.0666 0.1128 0.1128 0.3354 0.3354 0.4140 0.4140 0.5304 0.5304 0.6863 0.6863 1.2444 1.2444 1.4053 1.4053 1.6630 1.6630 1.7729 1.7729 1.8685 1.8685 2.0544 2.0544 2.1183 2.1183 2.1618 2.1618 2.3331 2.3331 2.3962 2.3962 2.5048 2.5048 2.6121 2.6121 2.9918 2.9918 3.0158 3.0158 3.0329 3.0329 3.1027 3.1027 3.1261 3.1261 3.2401 3.2401 3.3944 3.3944 3.4141 3.4141 3.5223 3.5223 3.6293 3.6293 3.7320 3.7320 3.7952 3.7952 4.1183 4.1183 4.2528 4.2528 6.1578 6.1578 6.5091 6.5091 6.8553 6.8553 7.2090 7.2090 7.5245 7.5245 7.8002 7.8002 8.0092 8.0092 8.1212 8.1212 8.9141 8.9141 9.1600 9.1600 9.3874 9.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2478-0.0000 ( 14158 PWs) bands (ev): -13.9150 -13.9150 -13.5482 -13.5482 -13.5164 -13.5164 -12.9328 -12.9328 -12.6089 -12.6089 -12.4987 -12.4987 -12.4210 -12.4210 -12.3685 -12.3685 -12.2359 -12.2359 -12.2142 -12.2142 -11.8801 -11.8801 -11.8707 -11.8707 -5.7463 -5.7463 -5.6283 -5.6283 -5.4926 -5.4926 -5.4560 -5.4560 -4.9957 -4.9957 -4.1504 -4.1504 -3.9066 -3.9066 -2.9417 -2.9417 -0.8440 -0.8440 -0.5133 -0.5133 -0.1804 -0.1804 -0.0176 -0.0176 0.0947 0.0947 0.2411 0.2411 0.3198 0.3198 0.3678 0.3678 0.5991 0.5991 0.7438 0.7438 1.0699 1.0699 1.4189 1.4189 1.5346 1.5346 1.6713 1.6713 1.8396 1.8396 1.8991 1.8991 2.0302 2.0302 2.1266 2.1266 2.3424 2.3424 2.6410 2.6410 2.6889 2.6889 2.7575 2.7575 2.8494 2.8494 2.9458 2.9458 3.0476 3.0476 3.0811 3.0811 3.1893 3.1893 3.2286 3.2286 3.2766 3.2766 3.3312 3.3312 3.4375 3.4375 3.5975 3.5975 3.8741 3.8741 3.9634 3.9634 3.9986 3.9986 4.1979 4.1979 6.3977 6.3977 6.7029 6.7029 6.9464 6.9464 7.3196 7.3196 7.4604 7.4604 7.6987 7.6987 8.1212 8.1212 8.2669 8.2669 8.7381 8.7381 8.8880 8.8880 9.1168 9.1168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2478 0.1606 ( 14140 PWs) bands (ev): -13.8691 -13.8691 -13.7365 -13.7365 -13.2863 -13.2863 -13.0502 -13.0502 -12.5892 -12.5892 -12.5359 -12.5359 -12.3671 -12.3671 -12.3385 -12.3385 -12.2544 -12.2544 -12.2313 -12.2313 -11.8783 -11.8783 -11.8735 -11.8735 -5.7182 -5.7182 -5.6592 -5.6592 -5.4892 -5.4892 -5.4725 -5.4725 -4.8597 -4.8597 -4.5175 -4.5175 -3.5064 -3.5064 -3.1028 -3.1028 -0.7546 -0.7546 -0.4873 -0.4873 -0.2441 -0.2441 -0.0493 -0.0493 0.0391 0.0391 0.1698 0.1698 0.3457 0.3457 0.4385 0.4385 0.5285 0.5285 0.6557 0.6557 1.1182 1.1182 1.3707 1.3707 1.5714 1.5714 1.8526 1.8526 1.9170 1.9170 1.9653 1.9653 2.1114 2.1114 2.1923 2.1923 2.4270 2.4270 2.4540 2.4540 2.5749 2.5749 2.7743 2.7743 2.7993 2.7993 2.8633 2.8633 3.0530 3.0530 3.0799 3.0799 3.1113 3.1113 3.2145 3.2145 3.3041 3.3041 3.3287 3.3287 3.4756 3.4756 3.5524 3.5524 3.8261 3.8261 3.9015 3.9015 4.1224 4.1224 4.2010 4.2010 6.5554 6.5554 6.7739 6.7739 7.0345 7.0345 7.2658 7.2658 7.3613 7.3613 7.7239 7.7239 7.9027 7.9027 8.2095 8.2095 8.7084 8.7084 8.9353 8.9353 9.0993 9.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4956 0.0000 ( 14120 PWs) bands (ev): -13.7127 -13.7127 -13.7127 -13.7127 -13.2655 -13.2655 -13.2655 -13.2655 -12.4849 -12.4849 -12.4849 -12.4849 -12.3607 -12.3607 -12.3607 -12.3607 -12.3349 -12.3349 -12.3349 -12.3349 -11.8730 -11.8730 -11.8730 -11.8730 -5.6517 -5.6517 -5.6517 -5.6517 -5.6101 -5.6101 -5.6101 -5.6101 -4.4022 -4.4022 -4.4022 -4.4022 -3.4536 -3.4536 -3.4536 -3.4536 -0.7356 -0.7356 -0.7356 -0.7356 -0.0585 -0.0585 -0.0585 -0.0585 0.1373 0.1373 0.1373 0.1373 0.4068 0.4068 0.4068 0.4068 0.6774 0.6774 0.6774 0.6774 1.0951 1.0951 1.0951 1.0951 1.6178 1.6178 1.6178 1.6178 1.9061 1.9061 1.9061 1.9061 2.2558 2.2558 2.2558 2.2558 2.5370 2.5370 2.5370 2.5370 2.6381 2.6381 2.6381 2.6381 2.7611 2.7611 2.7611 2.7611 3.0235 3.0235 3.0235 3.0235 3.1075 3.1075 3.1075 3.1075 3.2492 3.2492 3.2492 3.2492 3.5698 3.5698 3.5698 3.5698 4.0121 4.0121 4.0121 4.0121 4.0601 4.0601 4.0601 4.0601 6.9334 6.9334 6.9334 6.9334 7.2476 7.2476 7.2476 7.2476 7.6061 7.6061 7.6061 7.6061 7.8952 7.8952 7.8952 7.8952 8.8190 8.8190 8.8190 8.8190 9.1258 9.1258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4956 0.1606 ( 14200 PWs) bands (ev): -13.7127 -13.7127 -13.7122 -13.7122 -13.2666 -13.2666 -13.2655 -13.2655 -12.4865 -12.4865 -12.4655 -12.4655 -12.3960 -12.3960 -12.3889 -12.3889 -12.3176 -12.3176 -12.3038 -12.3038 -11.8746 -11.8746 -11.8735 -11.8735 -5.6813 -5.6813 -5.6783 -5.6783 -5.5890 -5.5890 -5.5880 -5.5880 -4.3759 -4.3759 -4.3670 -4.3670 -3.4958 -3.4958 -3.4806 -3.4806 -0.6954 -0.6954 -0.5752 -0.5752 -0.2599 -0.2599 0.0041 0.0041 0.0921 0.0921 0.1339 0.1339 0.3354 0.3354 0.3525 0.3525 0.5975 0.5975 0.6974 0.6974 1.0818 1.0818 1.1689 1.1689 1.7037 1.7037 1.7745 1.7745 1.9427 1.9427 1.9924 1.9924 2.1613 2.1613 2.1953 2.1953 2.5530 2.5530 2.6031 2.6031 2.6796 2.6796 2.6876 2.6876 2.7665 2.7665 2.7785 2.7785 2.9254 2.9254 2.9299 2.9299 3.1346 3.1346 3.1483 3.1483 3.1977 3.1977 3.2138 3.2138 3.4751 3.4751 3.5185 3.5185 4.0056 4.0056 4.0127 4.0127 4.0460 4.0460 4.0920 4.0920 6.8570 6.8570 6.9637 6.9637 7.3793 7.3793 7.4314 7.4314 7.5902 7.5902 7.6903 7.6903 7.8322 7.8322 8.0540 8.0540 8.5070 8.5070 8.6913 8.6913 9.0470 9.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 14145 PWs) bands (ev): -13.8443 -13.8443 -13.5185 -13.5185 -13.3036 -13.3036 -12.9235 -12.9235 -12.7494 -12.7494 -12.6868 -12.6868 -12.5228 -12.5228 -12.3567 -12.3567 -12.2797 -12.2797 -12.1084 -12.1084 -11.9512 -11.9512 -11.9098 -11.9098 -5.5980 -5.5980 -5.4361 -5.4361 -5.4066 -5.4066 -5.0977 -5.0977 -4.9984 -4.9984 -4.6632 -4.6632 -3.9229 -3.9229 -3.1456 -3.1456 -0.6539 -0.6539 -0.2214 -0.2214 -0.1646 -0.1646 -0.0100 -0.0100 0.0698 0.0698 0.2403 0.2403 0.4496 0.4496 0.6053 0.6053 0.6587 0.6587 0.9237 0.9237 0.9936 0.9936 1.2479 1.2479 1.4169 1.4169 1.7012 1.7012 1.7884 1.7884 1.8566 1.8566 1.9067 1.9067 2.1082 2.1082 2.1516 2.1516 2.3332 2.3332 2.4331 2.4331 2.8016 2.8016 2.8954 2.8954 2.9639 2.9639 2.9682 2.9682 2.9985 2.9985 3.1042 3.1042 3.2580 3.2580 3.3206 3.3206 3.4401 3.4401 3.5648 3.5648 3.6251 3.6251 3.7154 3.7154 3.8224 3.8224 4.0304 4.0304 4.1274 4.1274 6.3951 6.3951 6.6657 6.6657 7.0362 7.0362 7.2128 7.2128 7.5809 7.5809 7.8779 7.8779 7.9512 7.9512 8.2296 8.2296 8.7887 8.7887 9.0207 9.0207 9.2934 9.2934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1606 ( 14148 PWs) bands (ev): -13.7956 -13.7956 -13.6588 -13.6588 -13.1135 -13.1135 -12.8932 -12.8932 -12.8466 -12.8466 -12.8104 -12.8104 -12.4448 -12.4448 -12.3321 -12.3321 -12.2567 -12.2567 -12.1474 -12.1474 -11.9380 -11.9380 -11.9178 -11.9178 -5.5631 -5.5631 -5.4839 -5.4839 -5.2772 -5.2772 -5.0657 -5.0657 -5.0178 -5.0178 -4.9397 -4.9397 -3.6352 -3.6352 -3.2807 -3.2807 -0.5575 -0.5575 -0.3204 -0.3204 -0.1546 -0.1546 -0.0818 -0.0818 0.0618 0.0618 0.2301 0.2301 0.4673 0.4673 0.5562 0.5562 0.7097 0.7097 0.9105 0.9105 1.1535 1.1535 1.2318 1.2318 1.4542 1.4542 1.6040 1.6040 1.7378 1.7378 1.7623 1.7623 1.8564 1.8564 2.2041 2.2041 2.3075 2.3075 2.3422 2.3422 2.4812 2.4812 2.6073 2.6073 2.9252 2.9252 2.9460 2.9460 2.9672 2.9672 3.0226 3.0226 3.0704 3.0704 3.3517 3.3517 3.3852 3.3852 3.4486 3.4486 3.4782 3.4782 3.6530 3.6530 3.7454 3.7454 3.7860 3.7860 3.9563 3.9563 4.1722 4.1722 6.5077 6.5077 6.7274 6.7274 6.9289 6.9289 7.1632 7.1632 7.4688 7.4688 7.6506 7.6506 8.1735 8.1735 8.2803 8.2803 8.8277 8.8277 8.9873 8.9873 9.3163 9.3164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2478-0.0000 ( 14163 PWs) bands (ev): -13.7633 -13.7633 -13.4164 -13.4164 -13.3766 -13.3766 -12.8612 -12.8612 -12.8368 -12.8368 -12.6773 -12.6773 -12.5739 -12.5739 -12.3481 -12.3481 -12.3308 -12.3308 -12.1730 -12.1730 -11.9458 -11.9458 -11.9125 -11.9125 -5.6055 -5.6055 -5.4609 -5.4609 -5.2214 -5.2214 -5.0920 -5.0920 -5.0837 -5.0837 -4.3631 -4.3631 -4.1071 -4.1071 -3.3030 -3.3030 -0.6213 -0.6213 -0.3444 -0.3444 -0.1617 -0.1617 -0.0162 -0.0162 0.1665 0.1665 0.3122 0.3122 0.4442 0.4442 0.5567 0.5567 0.6592 0.6592 0.9898 0.9898 1.0268 1.0268 1.3110 1.3110 1.3957 1.3957 1.5861 1.5861 1.7426 1.7426 1.8262 1.8262 1.9227 1.9227 2.0682 2.0682 2.2584 2.2584 2.3157 2.3157 2.4231 2.4231 2.7742 2.7742 2.8209 2.8209 2.9031 2.9031 2.9625 2.9625 3.0715 3.0715 3.1253 3.1253 3.2377 3.2377 3.3365 3.3365 3.3854 3.3854 3.5539 3.5539 3.6191 3.6191 3.7511 3.7511 3.8191 3.8191 4.0066 4.0066 4.0880 4.0880 6.6505 6.6505 6.7505 6.7505 6.9913 6.9913 7.3564 7.3564 7.4181 7.4181 7.7426 7.7426 8.1448 8.1448 8.3212 8.3212 8.7404 8.7404 8.9020 8.9020 9.1470 9.1471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2478 0.1606 ( 14166 PWs) bands (ev): -13.7191 -13.7191 -13.5919 -13.5919 -13.1634 -13.1634 -12.9443 -12.9443 -12.8319 -12.8319 -12.7534 -12.7534 -12.4879 -12.4879 -12.3881 -12.3881 -12.2771 -12.2771 -12.2021 -12.2021 -11.9365 -11.9365 -11.9198 -11.9198 -5.5761 -5.5761 -5.5077 -5.5077 -5.1755 -5.1755 -5.1247 -5.1247 -4.9730 -4.9730 -4.6800 -4.6800 -3.7687 -3.7687 -3.4317 -3.4317 -0.5607 -0.5607 -0.3009 -0.3009 -0.2304 -0.2304 -0.0742 -0.0742 0.1445 0.1445 0.2240 0.2240 0.5225 0.5225 0.5884 0.5884 0.7387 0.7387 0.9165 0.9165 1.0618 1.0618 1.2763 1.2763 1.3977 1.3977 1.5186 1.5186 1.6751 1.6751 1.8048 1.8048 1.9270 1.9270 2.1399 2.1399 2.3639 2.3639 2.4601 2.4601 2.5301 2.5301 2.7217 2.7217 2.7926 2.7926 2.9064 2.9064 2.9506 2.9506 2.9865 2.9865 3.0989 3.0989 3.2246 3.2246 3.3159 3.3159 3.3661 3.3661 3.4478 3.4478 3.5962 3.5962 3.7733 3.7733 3.8701 3.8701 4.0106 4.0106 4.1104 4.1104 6.7552 6.7552 6.8377 6.8377 6.9917 6.9917 7.2585 7.2585 7.4269 7.4269 7.7372 7.7372 7.9285 7.9285 8.3259 8.3259 8.7422 8.7422 8.9167 8.9167 9.1906 9.1906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4956 0.0000 ( 14178 PWs) bands (ev): -13.5678 -13.5678 -13.5666 -13.5666 -13.1491 -13.1491 -13.1458 -13.1458 -12.7149 -12.7149 -12.7093 -12.7093 -12.5056 -12.5056 -12.5040 -12.5040 -12.2776 -12.2776 -12.2754 -12.2754 -11.9312 -11.9312 -11.9287 -11.9287 -5.4590 -5.4590 -5.4577 -5.4577 -5.3096 -5.3096 -5.3055 -5.3055 -4.5653 -4.5653 -4.5646 -4.5646 -3.7742 -3.7742 -3.7721 -3.7721 -0.5588 -0.5588 -0.4801 -0.4801 -0.1227 -0.1227 -0.1000 -0.1000 0.2670 0.2670 0.3047 0.3047 0.4728 0.4728 0.5699 0.5699 0.8193 0.8193 0.8960 0.8960 1.1404 1.1404 1.2092 1.2092 1.5591 1.5591 1.5869 1.5869 1.6203 1.6203 1.8083 1.8083 1.8746 1.8746 1.9233 1.9233 2.3602 2.3602 2.4180 2.4180 2.5835 2.5835 2.6173 2.6173 2.8256 2.8256 2.8321 2.8321 2.9819 2.9819 2.9872 2.9872 3.0951 3.0951 3.1110 3.1110 3.2998 3.2998 3.3105 3.3105 3.5758 3.5758 3.5962 3.5962 3.8512 3.8512 3.8980 3.8980 3.9623 3.9623 4.0238 4.0238 6.6451 6.6451 6.9901 6.9901 7.2014 7.2014 7.4403 7.4403 7.5878 7.5878 7.7970 7.7970 8.0365 8.0365 8.3360 8.3360 8.5252 8.5252 8.6048 8.6048 9.1439 9.1439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4956 0.1606 ( 14168 PWs) bands (ev): -13.5681 -13.5681 -13.5659 -13.5659 -13.1490 -13.1490 -13.1468 -13.1468 -12.7195 -12.7195 -12.7020 -12.7020 -12.5171 -12.5171 -12.4982 -12.4982 -12.2757 -12.2757 -12.2725 -12.2725 -11.9321 -11.9321 -11.9289 -11.9289 -5.5077 -5.5077 -5.4736 -5.4736 -5.2962 -5.2962 -5.2438 -5.2438 -4.5772 -4.5772 -4.5468 -4.5468 -3.7916 -3.7916 -3.7761 -3.7761 -0.5505 -0.5505 -0.3746 -0.3746 -0.2000 -0.2000 -0.0795 -0.0795 0.1624 0.1624 0.2633 0.2633 0.5509 0.5509 0.6359 0.6359 0.7963 0.7963 0.8750 0.8750 1.0603 1.0603 1.1155 1.1155 1.5068 1.5068 1.5805 1.5805 1.6384 1.6384 1.8348 1.8348 1.9902 1.9902 2.1062 2.1062 2.3876 2.3876 2.5140 2.5140 2.5436 2.5436 2.6603 2.6603 2.7911 2.7911 2.8961 2.8961 2.9631 2.9631 3.0023 3.0023 3.0120 3.0120 3.0932 3.0932 3.2113 3.2113 3.2884 3.2884 3.4176 3.4176 3.5154 3.5154 3.8767 3.8767 3.8958 3.8958 4.0212 4.0212 4.0872 4.0872 6.7410 6.7410 6.9950 6.9950 7.2304 7.2304 7.4912 7.4912 7.5933 7.5933 7.7562 7.7562 7.8907 7.8907 8.2745 8.2745 8.5640 8.5640 8.7324 8.7324 9.0716 9.0716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 14104 PWs) bands (ev): -13.4297 -13.4297 -13.4297 -13.4297 -13.1594 -13.1594 -13.1594 -13.1594 -12.9429 -12.9429 -12.9429 -12.9429 -12.4868 -12.4868 -12.4868 -12.4868 -12.1497 -12.1497 -12.1497 -12.1497 -12.0046 -12.0046 -12.0046 -12.0046 -5.5228 -5.5228 -5.5228 -5.5228 -5.0238 -5.0238 -5.0238 -5.0238 -4.4765 -4.4765 -4.4765 -4.4765 -4.0524 -4.0524 -4.0524 -4.0524 -0.2508 -0.2508 -0.2508 -0.2508 0.0387 0.0387 0.0387 0.0387 0.2902 0.2902 0.2902 0.2902 0.5537 0.5537 0.5537 0.5537 0.8602 0.8602 0.8602 0.8602 0.9895 0.9895 0.9895 0.9895 1.3640 1.3640 1.3640 1.3640 1.5736 1.5736 1.5736 1.5736 2.1469 2.1469 2.1469 2.1469 2.3855 2.3855 2.3855 2.3855 2.4934 2.4934 2.4934 2.4934 2.8376 2.8376 2.8376 2.8376 2.9064 2.9064 2.9064 2.9064 3.0648 3.0648 3.0648 3.0648 3.2956 3.2956 3.2956 3.2956 3.3317 3.3317 3.3317 3.3317 3.9826 3.9826 3.9826 3.9826 4.0250 4.0250 4.0250 4.0250 6.9350 6.9350 6.9350 6.9350 7.2966 7.2966 7.2966 7.2966 7.5396 7.5396 7.5396 7.5396 8.0049 8.0049 8.0049 8.0049 8.8246 8.8246 8.8246 8.8246 9.2978 9.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1606 ( 14164 PWs) bands (ev): -13.3880 -13.3880 -13.3868 -13.3868 -13.2717 -13.2717 -13.2695 -13.2695 -12.7998 -12.7998 -12.7944 -12.7944 -12.5958 -12.5958 -12.5899 -12.5899 -12.0990 -12.0990 -12.0935 -12.0935 -12.0312 -12.0312 -12.0273 -12.0273 -5.4325 -5.4325 -5.4279 -5.4279 -5.2009 -5.2009 -5.1949 -5.1949 -4.3222 -4.3222 -4.3198 -4.3198 -4.1267 -4.1267 -4.1257 -4.1257 -0.2036 -0.2036 -0.1712 -0.1712 -0.0670 -0.0670 -0.0155 -0.0155 0.2815 0.2815 0.4034 0.4034 0.4221 0.4221 0.5065 0.5065 0.9284 0.9284 1.0029 1.0029 1.0225 1.0225 1.0683 1.0683 1.3360 1.3360 1.3619 1.3619 1.4635 1.4635 1.5248 1.5248 2.0839 2.0839 2.1045 2.1045 2.1402 2.1402 2.1999 2.1999 2.5726 2.5726 2.5862 2.5862 2.7296 2.7296 2.7301 2.7301 3.0607 3.0607 3.0740 3.0740 3.1674 3.1674 3.1750 3.1750 3.3527 3.3527 3.3617 3.3617 3.5717 3.5717 3.5981 3.5981 3.7720 3.7720 3.7876 3.7876 3.9266 3.9266 3.9598 3.9598 6.8045 6.8045 6.9440 6.9440 6.9528 6.9528 7.1042 7.1042 7.8242 7.8242 7.8952 7.8952 8.0425 8.0425 8.1337 8.1337 8.7519 8.7519 8.8978 8.8978 8.9883 8.9883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2478 0.0000 ( 14188 PWs) bands (ev): -13.3560 -13.3560 -13.3560 -13.3560 -13.0708 -13.0708 -13.0708 -13.0708 -13.0076 -13.0076 -13.0076 -13.0076 -12.5956 -12.5956 -12.5956 -12.5956 -12.1378 -12.1378 -12.1378 -12.1378 -12.0396 -12.0396 -12.0396 -12.0396 -5.3876 -5.3876 -5.3876 -5.3876 -4.8663 -4.8663 -4.8663 -4.8663 -4.6652 -4.6652 -4.6652 -4.6652 -4.1639 -4.1639 -4.1639 -4.1639 -0.2283 -0.2283 -0.2283 -0.2283 0.0061 0.0061 0.0061 0.0061 0.3145 0.3145 0.3145 0.3145 0.5035 0.5035 0.5035 0.5035 0.9468 0.9468 0.9468 0.9468 1.1367 1.1367 1.1367 1.1367 1.3956 1.3956 1.3956 1.3956 1.5014 1.5014 1.5014 1.5014 2.1242 2.1242 2.1242 2.1242 2.2885 2.2885 2.2885 2.2885 2.4236 2.4236 2.4236 2.4236 2.8063 2.8063 2.8063 2.8063 2.8923 2.8923 2.8923 2.8923 3.1642 3.1642 3.1642 3.1642 3.2397 3.2397 3.2397 3.2397 3.4942 3.4942 3.4942 3.4942 3.9039 3.9039 3.9039 3.9039 3.9479 3.9479 3.9479 3.9479 6.9396 6.9396 6.9396 6.9396 7.3047 7.3047 7.3047 7.3047 7.5986 7.5986 7.5986 7.5986 8.0111 8.0111 8.0111 8.0111 8.8678 8.8678 8.8678 8.8678 9.2884 9.2884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2478 0.1606 ( 14174 PWs) bands (ev): -13.3181 -13.3181 -13.3169 -13.3169 -13.2089 -13.2089 -13.2067 -13.2067 -12.8469 -12.8469 -12.8422 -12.8422 -12.6752 -12.6752 -12.6711 -12.6711 -12.1078 -12.1078 -12.1041 -12.1041 -12.0599 -12.0599 -12.0571 -12.0571 -5.3076 -5.3076 -5.3036 -5.3036 -5.0894 -5.0894 -5.0835 -5.0835 -4.4518 -4.4518 -4.4481 -4.4481 -4.2414 -4.2414 -4.2399 -4.2399 -0.2275 -0.2275 -0.2185 -0.2185 -0.0158 -0.0158 0.0414 0.0414 0.2975 0.2975 0.3879 0.3879 0.4430 0.4430 0.5066 0.5066 0.8764 0.8764 0.9895 0.9895 1.1236 1.1236 1.1269 1.1269 1.4081 1.4081 1.4542 1.4542 1.4840 1.4840 1.4989 1.4989 2.0558 2.0558 2.0777 2.0777 2.1874 2.1874 2.2182 2.2182 2.5454 2.5454 2.5739 2.5739 2.7155 2.7155 2.7311 2.7311 2.9812 2.9812 2.9862 2.9862 3.1046 3.1046 3.1092 3.1092 3.2752 3.2752 3.2886 3.2886 3.6004 3.6004 3.6193 3.6193 3.7651 3.7651 3.7960 3.7960 3.9693 3.9693 3.9767 3.9767 6.9130 6.9130 6.9633 6.9633 7.1603 7.1603 7.2204 7.2204 7.5645 7.5645 7.7370 7.7370 8.0621 8.0621 8.0711 8.0711 8.8047 8.8047 9.0232 9.0232 9.0268 9.0268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4956 0.0000 ( 14196 PWs) bands (ev): -13.1803 -13.1803 -13.1803 -13.1803 -13.1774 -13.1774 -13.1774 -13.1774 -12.8447 -12.8447 -12.8447 -12.8447 -12.8395 -12.8395 -12.8395 -12.8395 -12.1014 -12.1014 -12.1014 -12.1014 -12.0979 -12.0979 -12.0979 -12.0979 -5.0498 -5.0498 -5.0498 -5.0498 -5.0484 -5.0484 -5.0484 -5.0484 -4.4985 -4.4985 -4.4985 -4.4985 -4.4949 -4.4949 -4.4949 -4.4949 -0.1634 -0.1634 -0.1634 -0.1634 -0.1186 -0.1186 -0.1186 -0.1186 0.4282 0.4282 0.4282 0.4282 0.4372 0.4372 0.4372 0.4372 1.0727 1.0727 1.0727 1.0727 1.2442 1.2442 1.2442 1.2442 1.4351 1.4351 1.4351 1.4351 1.5017 1.5017 1.5017 1.5017 2.0770 2.0770 2.0770 2.0770 2.1510 2.1510 2.1510 2.1510 2.5120 2.5120 2.5120 2.5120 2.5413 2.5413 2.5413 2.5413 2.9657 2.9657 2.9657 2.9657 2.9770 2.9770 2.9770 2.9770 3.5322 3.5322 3.5322 3.5322 3.5624 3.5624 3.5624 3.5624 3.8021 3.8021 3.8021 3.8021 3.8567 3.8567 3.8567 3.8567 6.9347 6.9347 6.9347 6.9347 7.3066 7.3066 7.3066 7.3066 7.9374 7.9374 7.9374 7.9374 7.9417 7.9417 7.9417 7.9417 8.8274 8.8274 8.8274 8.8274 9.1514 9.1514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4956 0.1606 ( 14144 PWs) bands (ev): -13.1824 -13.1824 -13.1824 -13.1824 -13.1749 -13.1749 -13.1749 -13.1749 -12.8475 -12.8475 -12.8475 -12.8475 -12.8374 -12.8374 -12.8374 -12.8374 -12.1008 -12.1008 -12.1008 -12.1008 -12.0982 -12.0982 -12.0982 -12.0982 -5.0545 -5.0545 -5.0545 -5.0545 -5.0477 -5.0477 -5.0477 -5.0477 -4.4998 -4.4998 -4.4998 -4.4998 -4.4885 -4.4885 -4.4885 -4.4885 -0.2497 -0.2497 -0.2497 -0.2497 0.0218 0.0218 0.0218 0.0218 0.3586 0.3586 0.3586 0.3586 0.4955 0.4955 0.4955 0.4955 0.9369 0.9369 0.9369 0.9369 1.2262 1.2262 1.2262 1.2262 1.4636 1.4636 1.4636 1.4636 1.5535 1.5535 1.5535 1.5535 2.0522 2.0522 2.0522 2.0522 2.2024 2.2024 2.2024 2.2024 2.5278 2.5278 2.5278 2.5278 2.6341 2.6341 2.6341 2.6341 2.9720 2.9720 2.9720 2.9720 3.0211 3.0211 3.0211 3.0211 3.2916 3.2916 3.2916 3.2916 3.4399 3.4399 3.4399 3.4399 3.9021 3.9021 3.9021 3.9021 3.9729 3.9729 3.9729 3.9729 6.9652 6.9652 6.9652 6.9652 7.2915 7.2915 7.2915 7.2915 7.7259 7.7259 7.7259 7.7259 8.0969 8.0969 8.0969 8.0969 8.9241 8.9241 8.9241 8.9241 9.1178 9.1178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0624 ev ! total energy = -477.94982078 Ry Harris-Foulkes estimate = -477.94982078 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.32717865 Ry hartree contribution = 185.91433052 Ry xc contribution = -110.99106137 Ry ewald contribution = -302.54591127 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Bi2O3.save init_run : 5.38s CPU 5.93s WALL ( 1 calls) electrons : 288.39s CPU 309.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 5.22s WALL ( 1 calls) potinit : 0.11s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 255.65s CPU 273.08s WALL ( 19 calls) sum_band : 30.21s CPU 33.62s WALL ( 19 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.22s CPU 0.22s WALL ( 20 calls) newd : 1.81s CPU 1.82s WALL ( 20 calls) mix_rho : 0.22s CPU 0.23s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.31s WALL ( 702 calls) cegterg : 250.76s CPU 268.14s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.95s WALL ( 342 calls) addusdens : 0.75s CPU 0.76s WALL ( 19 calls) Called by *egterg: h_psi : 148.69s CPU 164.15s WALL ( 1500 calls) s_psi : 7.02s CPU 7.06s WALL ( 1500 calls) g_psi : 0.32s CPU 0.29s WALL ( 1140 calls) cdiaghg : 69.23s CPU 69.04s WALL ( 1482 calls) cegterg:over : 11.56s CPU 11.31s WALL ( 1140 calls) cegterg:upda : 4.41s CPU 4.69s WALL ( 1140 calls) cegterg:last : 2.01s CPU 2.10s WALL ( 348 calls) Called by h_psi: h_psi:vloc : 133.33s CPU 147.88s WALL ( 1500 calls) h_psi:vnl : 15.25s CPU 16.08s WALL ( 1500 calls) add_vuspsi : 6.77s CPU 7.28s WALL ( 1500 calls) General routines calbec : 11.53s CPU 11.88s WALL ( 1842 calls) fft : 0.67s CPU 0.70s WALL ( 604 calls) ffts : 0.10s CPU 0.09s WALL ( 156 calls) fftw : 157.34s CPU 170.00s WALL ( 593260 calls) interpolate : 0.26s CPU 0.27s WALL ( 156 calls) Parallel routines fft_scatter : 152.24s CPU 129.28s WALL ( 594020 calls) PWSCF : 5m 3.25s CPU 5m28.82s WALL This run was terminated on: 5: 7:58 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=