Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 22 6 1881 808 124 Max 40 23 7 1889 833 130 Sum 2843 1631 463 135625 59107 9061 bravais-lattice index = 14 lattice parameter (alat) = 9.4097 a.u. unit-cell volume = 1358.0410 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.409702 celldm(2)= 1.234486 celldm(3)= 1.383801 celldm(4)= -0.289867 celldm(5)= -0.003089 celldm(6)= -0.073464 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.090691 1.231150 0.000000 ) a(3) = ( -0.004275 -0.402520 1.323958 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.073664 0.025625 ) b(2) = ( 0.000000 0.812249 0.246946 ) b(3) = ( 0.000000 0.000000 0.755311 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.1888277), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.3776554), wk = 0.0125000 k( 4) = ( 0.0000000 0.2030621 0.0617365), wk = 0.0250000 k( 5) = ( 0.0000000 0.2030621 0.2505643), wk = 0.0250000 k( 6) = ( 0.0000000 0.2030621 -0.3159189), wk = 0.0250000 k( 7) = ( 0.0000000 0.2030621 -0.1270912), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4061243 -0.1234731), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4061243 0.0653546), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4061243 -0.5011285), wk = 0.0125000 k( 11) = ( 0.2000000 0.0147327 0.0051249), wk = 0.0250000 k( 12) = ( 0.2000000 0.0147327 0.1939526), wk = 0.0250000 k( 13) = ( 0.2000000 0.0147327 -0.3725305), wk = 0.0250000 k( 14) = ( 0.2000000 0.0147327 -0.1837028), wk = 0.0250000 k( 15) = ( 0.2000000 0.2177948 0.0668615), wk = 0.0250000 k( 16) = ( 0.2000000 0.2177948 0.2556892), wk = 0.0250000 k( 17) = ( 0.2000000 0.2177948 -0.3107940), wk = 0.0250000 k( 18) = ( 0.2000000 0.2177948 -0.1219662), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3913916 -0.1183482), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3913916 0.0704795), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3913916 -0.4960036), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3913916 -0.3071759), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1883294 -0.0566116), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1883294 0.1322161), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1883294 -0.4342671), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1883294 -0.2454393), wk = 0.0250000 k( 27) = ( 0.4000000 0.0294654 0.0102499), wk = 0.0250000 k( 28) = ( 0.4000000 0.0294654 0.1990776), wk = 0.0250000 k( 29) = ( 0.4000000 0.0294654 -0.3674056), wk = 0.0250000 k( 30) = ( 0.4000000 0.0294654 -0.1785779), wk = 0.0250000 k( 31) = ( 0.4000000 0.2325275 0.0719864), wk = 0.0250000 k( 32) = ( 0.4000000 0.2325275 0.2608141), wk = 0.0250000 k( 33) = ( 0.4000000 0.2325275 -0.3056690), wk = 0.0250000 k( 34) = ( 0.4000000 0.2325275 -0.1168413), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3766588 -0.1132232), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3766588 0.0756045), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3766588 -0.4908787), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3766588 -0.3020510), wk = 0.0250000 k( 39) = ( 0.4000000 -0.1735967 -0.0514867), wk = 0.0250000 k( 40) = ( 0.4000000 -0.1735967 0.1373410), wk = 0.0250000 k( 41) = ( 0.4000000 -0.1735967 -0.4291421), wk = 0.0250000 k( 42) = ( 0.4000000 -0.1735967 -0.2403144), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 135625 G-vectors FFT dimensions: ( 60, 72, 75) Smooth grid: 59107 G-vectors FFT dimensions: ( 45, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 200, 62) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 1772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 200, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99957, renormalised to 52.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 28.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -167.77532436 Ry Harris-Foulkes estimate = -171.23405973 Ry estimated scf accuracy < 4.91851781 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-03, avg # of iterations = 3.3 total cpu time spent up to now is 22.1 secs total energy = -168.70879749 Ry Harris-Foulkes estimate = -170.82293830 Ry estimated scf accuracy < 4.15077121 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-03, avg # of iterations = 3.2 total cpu time spent up to now is 29.3 secs total energy = -169.57574134 Ry Harris-Foulkes estimate = -169.77953912 Ry estimated scf accuracy < 0.43239953 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 36.8 secs total energy = -169.67621946 Ry Harris-Foulkes estimate = -169.69584728 Ry estimated scf accuracy < 0.04313379 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 4.1 total cpu time spent up to now is 45.0 secs total energy = -169.68532252 Ry Harris-Foulkes estimate = -169.68697048 Ry estimated scf accuracy < 0.00335172 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 4.8 total cpu time spent up to now is 54.2 secs total energy = -169.68607085 Ry Harris-Foulkes estimate = -169.68613117 Ry estimated scf accuracy < 0.00013590 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.2 total cpu time spent up to now is 62.6 secs total energy = -169.68610483 Ry Harris-Foulkes estimate = -169.68612903 Ry estimated scf accuracy < 0.00005239 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 69.4 secs total energy = -169.68611675 Ry Harris-Foulkes estimate = -169.68611690 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 2.9 total cpu time spent up to now is 77.0 secs total energy = -169.68611709 Ry Harris-Foulkes estimate = -169.68611709 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-11, avg # of iterations = 3.1 total cpu time spent up to now is 85.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7403 PWs) bands (ev): -17.7009 -17.7009 -17.5325 -17.5325 -13.4846 -13.4846 -13.3658 -13.3658 -12.2895 -12.2895 -12.1707 -12.1707 -9.4417 -9.4417 -9.2835 -9.2835 -5.7684 -5.7684 -5.6040 -5.6040 -5.5244 -5.5244 -5.2301 -5.2301 -5.1098 -5.1098 -4.7230 -4.7230 -4.5726 -4.5726 -4.4210 -4.4210 -3.1866 -3.1866 -3.1003 -3.1003 -3.0497 -3.0497 -2.9692 -2.9692 -2.0587 -2.0587 -1.9512 -1.9512 0.1071 0.1071 0.2838 0.2838 0.7213 0.7213 0.9959 0.9959 5.7436 5.7436 6.3270 6.3270 6.3401 6.3401 6.4985 6.4985 6.8225 6.8225 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 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 0.1888 ( 7401 PWs) bands (ev): -17.6841 -17.6841 -17.5498 -17.5498 -13.4713 -13.4713 -13.3604 -13.3604 -12.3047 -12.3047 -12.2023 -12.2023 -9.4356 -9.4356 -9.2513 -9.2513 -5.6816 -5.6816 -5.5252 -5.5252 -5.4805 -5.4805 -5.3255 -5.3255 -5.0948 -5.0948 -4.7772 -4.7772 -4.5344 -4.5344 -4.4419 -4.4419 -3.3245 -3.3245 -3.1409 -3.1409 -3.0512 -3.0512 -2.9440 -2.9440 -2.1326 -2.1326 -1.9047 -1.9047 0.1036 0.1036 0.2455 0.2455 0.7565 0.7565 0.9987 0.9987 5.7269 5.7269 6.0294 6.0294 6.3501 6.3501 6.5571 6.5571 7.1193 7.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3777 ( 7366 PWs) bands (ev): -17.6612 -17.6612 -17.5734 -17.5734 -13.4562 -13.4562 -13.3566 -13.3566 -12.3138 -12.3138 -12.2397 -12.2397 -9.4289 -9.4289 -9.2204 -9.2204 -5.5194 -5.5194 -5.4813 -5.4813 -5.4383 -5.4383 -5.4036 -5.4036 -5.1234 -5.1234 -4.8221 -4.8221 -4.4858 -4.4858 -4.4857 -4.4857 -3.4921 -3.4921 -3.1104 -3.1104 -3.0718 -3.0718 -2.9496 -2.9496 -2.1969 -2.1969 -1.8641 -1.8641 0.1049 0.1049 0.2048 0.2048 0.7850 0.7850 1.0024 1.0024 5.7644 5.7644 5.7759 5.7759 6.3787 6.3787 6.7915 6.7915 7.0122 7.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031 0.0617 ( 7386 PWs) bands (ev): -17.6936 -17.6936 -17.5384 -17.5384 -13.4928 -13.4928 -13.3544 -13.3544 -12.2915 -12.2915 -12.1723 -12.1723 -9.5236 -9.5236 -9.2287 -9.2287 -5.7356 -5.7356 -5.6527 -5.6527 -5.4757 -5.4757 -5.2351 -5.2351 -5.0579 -5.0579 -4.8043 -4.8043 -4.5716 -4.5716 -4.4279 -4.4279 -3.1798 -3.1798 -3.1011 -3.1011 -3.0287 -3.0287 -2.9508 -2.9508 -2.0486 -2.0486 -1.8663 -1.8663 0.1135 0.1135 0.2736 0.2736 0.7347 0.7347 1.0214 1.0214 5.5871 5.5872 5.8047 5.8047 6.1369 6.1369 6.5334 6.5334 6.9884 6.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031 0.2506 ( 7395 PWs) bands (ev): -17.6752 -17.6752 -17.5574 -17.5574 -13.4817 -13.4817 -13.3432 -13.3432 -12.3609 -12.3609 -12.1511 -12.1511 -9.5100 -9.5100 -9.2080 -9.2080 -5.6383 -5.6383 -5.5737 -5.5737 -5.4626 -5.4626 -5.3168 -5.3168 -5.0641 -5.0641 -4.7894 -4.7894 -4.5862 -4.5862 -4.4318 -4.4318 -3.2842 -3.2842 -3.1357 -3.1357 -3.0156 -3.0156 -2.9829 -2.9829 -2.1144 -2.1144 -1.8333 -1.8333 0.0676 0.0676 0.2747 0.2747 0.7755 0.7755 1.0242 1.0242 5.6305 5.6305 5.7327 5.7327 6.2367 6.2367 6.4693 6.4694 7.0225 7.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031-0.3159 ( 7395 PWs) bands (ev): -17.6662 -17.6662 -17.5663 -17.5663 -13.4393 -13.4393 -13.3674 -13.3674 -12.3724 -12.3724 -12.1909 -12.1909 -9.4181 -9.4181 -9.2667 -9.2667 -5.5350 -5.5350 -5.4819 -5.4819 -5.4215 -5.4215 -5.3397 -5.3397 -5.0965 -5.0965 -4.8388 -4.8388 -4.5474 -4.5474 -4.4676 -4.4676 -3.4792 -3.4792 -3.1218 -3.1218 -3.0511 -3.0511 -2.9645 -2.9645 -2.1249 -2.1249 -1.8745 -1.8745 0.1191 0.1191 0.2430 0.2430 0.8234 0.8234 0.9898 0.9898 5.5508 5.5508 6.0358 6.0358 6.1276 6.1276 6.6852 6.6852 7.1359 7.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031-0.1271 ( 7395 PWs) bands (ev): -17.6869 -17.6869 -17.5449 -17.5449 -13.4530 -13.4530 -13.3765 -13.3765 -12.2903 -12.2903 -12.2248 -12.2248 -9.4301 -9.4301 -9.2885 -9.2885 -5.6537 -5.6537 -5.5734 -5.5734 -5.4490 -5.4490 -5.2305 -5.2305 -5.0814 -5.0814 -4.8520 -4.8520 -4.5283 -4.5283 -4.4687 -4.4687 -3.3530 -3.3530 -3.1382 -3.1382 -3.0378 -3.0378 -2.9154 -2.9154 -2.0359 -2.0359 -1.9365 -1.9365 0.1900 0.1900 0.2111 0.2111 0.7926 0.7926 0.9816 0.9816 5.6353 5.6353 5.9206 5.9206 6.2338 6.2338 6.5281 6.5281 7.0288 7.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4061-0.1235 ( 7388 PWs) bands (ev): -17.6857 -17.6857 -17.5449 -17.5449 -13.4998 -13.4998 -13.3443 -13.3443 -12.2937 -12.2937 -12.1737 -12.1737 -9.5809 -9.5809 -9.1984 -9.1984 -5.7156 -5.7156 -5.6749 -5.6749 -5.4339 -5.4339 -5.2201 -5.2201 -5.0205 -5.0205 -4.8948 -4.8948 -4.5695 -4.5695 -4.4378 -4.4378 -3.1726 -3.1726 -3.0777 -3.0777 -3.0498 -3.0498 -2.9183 -2.9183 -2.0138 -2.0138 -1.8039 -1.8039 0.1250 0.1250 0.2606 0.2606 0.7718 0.7718 1.0268 1.0268 5.4280 5.4280 5.4723 5.4723 5.9379 5.9379 6.5441 6.5441 7.0912 7.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4061 0.0654 ( 7406 PWs) bands (ev): -17.6786 -17.6786 -17.5519 -17.5519 -13.4676 -13.4676 -13.3552 -13.3552 -12.3574 -12.3574 -12.1626 -12.1626 -9.5127 -9.5127 -9.2367 -9.2367 -5.6358 -5.6358 -5.5882 -5.5882 -5.4221 -5.4221 -5.2362 -5.2362 -5.0275 -5.0275 -4.9009 -4.9009 -4.5710 -4.5710 -4.4577 -4.4577 -3.3237 -3.3237 -3.1253 -3.1253 -3.0115 -3.0115 -2.9443 -2.9443 -2.0217 -2.0217 -1.8571 -1.8571 0.1280 0.1280 0.2694 0.2694 0.8112 0.8112 1.0101 1.0101 5.4891 5.4891 5.6201 5.6201 6.0288 6.0288 6.6045 6.6045 6.9773 6.9773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4061-0.5011 ( 7388 PWs) bands (ev): -17.6705 -17.6705 -17.5598 -17.5598 -13.4089 -13.4089 -13.3916 -13.3916 -12.4100 -12.4100 -12.1630 -12.1630 -9.3884 -9.3884 -9.3316 -9.3316 -5.5465 -5.5465 -5.4671 -5.4671 -5.4295 -5.4295 -5.2658 -5.2658 -5.0350 -5.0350 -4.8986 -4.8986 -4.5747 -4.5747 -4.4808 -4.4808 -3.4725 -3.4725 -3.1220 -3.1220 -3.0201 -3.0201 -2.9985 -2.9985 -2.0376 -2.0376 -1.8917 -1.8917 0.1324 0.1324 0.2805 0.2805 0.8730 0.8730 0.9696 0.9696 5.4416 5.4416 5.8034 5.8034 6.2604 6.2604 6.5251 6.5251 7.3046 7.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0147 0.0051 ( 7404 PWs) bands (ev): -17.6764 -17.6764 -17.5157 -17.5157 -13.5897 -13.5897 -13.3918 -13.3918 -12.2760 -12.2760 -12.1715 -12.1715 -9.4412 -9.4412 -9.2970 -9.2970 -5.7025 -5.7025 -5.5375 -5.5375 -5.4330 -5.4330 -5.2242 -5.2242 -5.0892 -5.0892 -4.7863 -4.7863 -4.6170 -4.6170 -4.4294 -4.4294 -3.2675 -3.2675 -3.1000 -3.1000 -2.9882 -2.9882 -2.9368 -2.9368 -2.0599 -2.0599 -1.8293 -1.8293 0.1443 0.1443 0.3026 0.3026 0.7077 0.7077 0.9454 0.9454 5.7112 5.7112 6.1124 6.1124 6.2693 6.2693 6.5184 6.5184 6.7635 6.7635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0147 0.1940 ( 7381 PWs) bands (ev): -17.6623 -17.6623 -17.5302 -17.5302 -13.5389 -13.5389 -13.4299 -13.4299 -12.2984 -12.2984 -12.1936 -12.1936 -9.4040 -9.4040 -9.2886 -9.2886 -5.6038 -5.6038 -5.4330 -5.4330 -5.3994 -5.3994 -5.2666 -5.2666 -5.1387 -5.1387 -4.8631 -4.8631 -4.6291 -4.6291 -4.4055 -4.4055 -3.3221 -3.3221 -3.1880 -3.1880 -3.0406 -3.0406 -2.9254 -2.9254 -2.0119 -2.0119 -1.8712 -1.8712 0.1911 0.1911 0.2341 0.2341 0.7969 0.7969 0.8739 0.8739 5.7912 5.7912 5.9431 5.9431 6.1249 6.1249 6.4896 6.4896 6.7663 6.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0147-0.3725 ( 7396 PWs) bands (ev): -17.6405 -17.6405 -17.5526 -17.5526 -13.5155 -13.5155 -13.4352 -13.4352 -12.3002 -12.3002 -12.2382 -12.2382 -9.4202 -9.4202 -9.2337 -9.2337 -5.4939 -5.4939 -5.4689 -5.4689 -5.3327 -5.3327 -5.2611 -5.2611 -5.1396 -5.1396 -4.8668 -4.8668 -4.6085 -4.6085 -4.4423 -4.4423 -3.4521 -3.4521 -3.1632 -3.1632 -3.0668 -3.0668 -2.9720 -2.9720 -2.1284 -2.1284 -1.8029 -1.8029 0.1463 0.1463 0.2538 0.2538 0.7396 0.7396 0.9591 0.9591 5.6838 5.6838 5.7310 5.7310 6.3091 6.3091 6.6279 6.6279 6.8063 6.8063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0147-0.1837 ( 7393 PWs) bands (ev): -17.6599 -17.6599 -17.5329 -17.5329 -13.5752 -13.5752 -13.3881 -13.3881 -12.2818 -12.2818 -12.2126 -12.2126 -9.4522 -9.4522 -9.2467 -9.2467 -5.6429 -5.6429 -5.4956 -5.4956 -5.3921 -5.3921 -5.2721 -5.2721 -5.0530 -5.0530 -4.7923 -4.7923 -4.5697 -4.5697 -4.4856 -4.4856 -3.3040 -3.3040 -3.1856 -3.1856 -3.0250 -3.0250 -2.9406 -2.9406 -2.1594 -2.1594 -1.7870 -1.7870 0.1154 0.1154 0.3041 0.3041 0.6938 0.6938 0.9914 0.9914 5.6218 5.6218 5.8652 5.8652 6.4477 6.4477 6.5693 6.5693 6.8583 6.8583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2178 0.0669 ( 7387 PWs) bands (ev): -17.6705 -17.6705 -17.5203 -17.5203 -13.5133 -13.5133 -13.4702 -13.4702 -12.2782 -12.2782 -12.1728 -12.1728 -9.5082 -9.5082 -9.2505 -9.2505 -5.6668 -5.6668 -5.5536 -5.5536 -5.3344 -5.3344 -5.2816 -5.2816 -5.1125 -5.1125 -4.8253 -4.8253 -4.6153 -4.6153 -4.4332 -4.4332 -3.2209 -3.2209 -3.1023 -3.1023 -3.0125 -3.0125 -2.9319 -2.9319 -1.9712 -1.9712 -1.8205 -1.8205 0.1237 0.1237 0.3014 0.3014 0.8258 0.8258 0.9086 0.9086 5.5039 5.5039 5.9922 5.9922 6.0343 6.0343 6.3665 6.3665 6.5794 6.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2178 0.2557 ( 7392 PWs) bands (ev): -17.6544 -17.6544 -17.5369 -17.5369 -13.4966 -13.4966 -13.4646 -13.4646 -12.3472 -12.3472 -12.1543 -12.1543 -9.4981 -9.4981 -9.2229 -9.2229 -5.6332 -5.6332 -5.5018 -5.5018 -5.3176 -5.3176 -5.2082 -5.2082 -5.1149 -5.1149 -4.8456 -4.8456 -4.6456 -4.6456 -4.4505 -4.4505 -3.2673 -3.2673 -3.1585 -3.1585 -3.0535 -3.0535 -2.9607 -2.9607 -2.0084 -2.0084 -1.7995 -1.7995 0.1234 0.1234 0.2627 0.2627 0.7912 0.7912 0.9387 0.9387 5.5977 5.5977 5.7352 5.7352 6.0003 6.0003 6.4984 6.4984 6.7693 6.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2178-0.3108 ( 7383 PWs) bands (ev): -17.6446 -17.6446 -17.5466 -17.5466 -13.5095 -13.5095 -13.4278 -13.4278 -12.3662 -12.3662 -12.1918 -12.1918 -9.4419 -9.4419 -9.2437 -9.2437 -5.5464 -5.5464 -5.4385 -5.4385 -5.3204 -5.3204 -5.2140 -5.2140 -5.0831 -5.0831 -4.8724 -4.8724 -4.6463 -4.6463 -4.4631 -4.4631 -3.4434 -3.4434 -3.1616 -3.1616 -3.0494 -3.0494 -2.9559 -2.9559 -2.0775 -2.0775 -1.7951 -1.7951 0.1777 0.1777 0.2239 0.2239 0.7744 0.7744 0.9464 0.9464 5.5758 5.5758 5.7766 5.7766 5.9836 5.9836 6.7432 6.7432 6.8306 6.8306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2178-0.1220 ( 7377 PWs) bands (ev): -17.6631 -17.6631 -17.5277 -17.5277 -13.5235 -13.5235 -13.4369 -13.4369 -12.2900 -12.2900 -12.2171 -12.2171 -9.4468 -9.4468 -9.2757 -9.2757 -5.5748 -5.5748 -5.4615 -5.4615 -5.4171 -5.4171 -5.2546 -5.2546 -5.0841 -5.0841 -4.8463 -4.8463 -4.6203 -4.6203 -4.4402 -4.4402 -3.3215 -3.3215 -3.1816 -3.1816 -3.0228 -3.0228 -2.9007 -2.9007 -2.0456 -2.0456 -1.8164 -1.8164 0.1635 0.1635 0.2764 0.2764 0.8113 0.8113 0.9167 0.9167 5.5414 5.5414 5.8317 5.8317 6.1545 6.1545 6.4445 6.4445 6.8632 6.8632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3914-0.1183 ( 7399 PWs) bands (ev): -17.6631 -17.6631 -17.5266 -17.5266 -13.5575 -13.5575 -13.4192 -13.4192 -12.2797 -12.2797 -12.1753 -12.1753 -9.5571 -9.5571 -9.2349 -9.2349 -5.7059 -5.7059 -5.5980 -5.5980 -5.4513 -5.4513 -5.1387 -5.1387 -5.0044 -5.0044 -4.8702 -4.8702 -4.5744 -4.5744 -4.4513 -4.4513 -3.1750 -3.1750 -3.0904 -3.0904 -3.0112 -3.0112 -2.9283 -2.9283 -1.9949 -1.9949 -1.7361 -1.7361 0.1393 0.1393 0.2891 0.2891 0.7431 0.7431 1.0087 1.0087 5.2970 5.2970 5.5836 5.5836 5.8981 5.8981 6.4351 6.4351 6.6570 6.6570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3914 0.0705 ( 7375 PWs) bands (ev): -17.6569 -17.6569 -17.5326 -17.5326 -13.5412 -13.5412 -13.4143 -13.4143 -12.3367 -12.3367 -12.1692 -12.1692 -9.5213 -9.5213 -9.2396 -9.2396 -5.6878 -5.6878 -5.5476 -5.5476 -5.3590 -5.3590 -5.1006 -5.1006 -5.0593 -5.0593 -4.8654 -4.8654 -4.5431 -4.5431 -4.5002 -4.5002 -3.2486 -3.2486 -3.1535 -3.1535 -3.0302 -3.0302 -2.9747 -2.9747 -1.9768 -1.9768 -1.7728 -1.7728 0.1378 0.1378 0.2823 0.2823 0.7533 0.7533 0.9775 0.9775 5.4320 5.4320 5.6968 5.6968 5.8057 5.8057 6.5051 6.5051 6.7185 6.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3914-0.4960 ( 7387 PWs) bands (ev): -17.6489 -17.6489 -17.5404 -17.5404 -13.4867 -13.4867 -13.4477 -13.4477 -12.3882 -12.3882 -12.1726 -12.1726 -9.4100 -9.4100 -9.3124 -9.3124 -5.5674 -5.5674 -5.4512 -5.4512 -5.3391 -5.3391 -5.2228 -5.2228 -5.0319 -5.0319 -4.8850 -4.8850 -4.6021 -4.6021 -4.4516 -4.4516 -3.4275 -3.4275 -3.1545 -3.1545 -3.0602 -3.0602 -2.9486 -2.9486 -1.9913 -1.9913 -1.8068 -1.8068 0.1847 0.1847 0.2700 0.2700 0.8263 0.8263 0.9216 0.9216 5.4093 5.4093 5.6763 5.6763 5.9852 5.9852 6.5859 6.5859 6.8989 6.8989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3914-0.3072 ( 7386 PWs) bands (ev): -17.6559 -17.6559 -17.5336 -17.5336 -13.5142 -13.5142 -13.4421 -13.4421 -12.3414 -12.3414 -12.1681 -12.1681 -9.4707 -9.4707 -9.2821 -9.2821 -5.5625 -5.5625 -5.4969 -5.4969 -5.4650 -5.4650 -5.2671 -5.2671 -4.9795 -4.9795 -4.8886 -4.8886 -4.6097 -4.6097 -4.4228 -4.4228 -3.3215 -3.3215 -3.1297 -3.1297 -3.0299 -3.0299 -2.8925 -2.8925 -2.0084 -2.0084 -1.7779 -1.7779 0.1863 0.1863 0.2729 0.2729 0.7924 0.7924 0.9795 0.9795 5.3797 5.3797 5.4881 5.4881 6.1738 6.1738 6.3384 6.3384 6.9368 6.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1883-0.0566 ( 7401 PWs) bands (ev): -17.6695 -17.6695 -17.5214 -17.5214 -13.6064 -13.6064 -13.3683 -13.3683 -12.2773 -12.2773 -12.1741 -12.1741 -9.5088 -9.5088 -9.2628 -9.2628 -5.7583 -5.7583 -5.5733 -5.5733 -5.4623 -5.4623 -5.1660 -5.1660 -4.9902 -4.9902 -4.8250 -4.8250 -4.5784 -4.5784 -4.4360 -4.4360 -3.2230 -3.2230 -3.0868 -3.0868 -3.0003 -3.0003 -2.9178 -2.9178 -2.0781 -2.0781 -1.7537 -1.7537 0.1545 0.1545 0.2922 0.2922 0.6494 0.6494 1.0191 1.0191 5.5097 5.5097 5.7511 5.7511 6.1864 6.1864 6.4253 6.4253 6.6845 6.6845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1883 0.1322 ( 7383 PWs) bands (ev): -17.6644 -17.6644 -17.5262 -17.5262 -13.5636 -13.5636 -13.3995 -13.3995 -12.2702 -12.2702 -12.2263 -12.2263 -9.4314 -9.4314 -9.3011 -9.3011 -5.6834 -5.6834 -5.4935 -5.4935 -5.3857 -5.3857 -5.1733 -5.1733 -5.0986 -5.0986 -4.8766 -4.8766 -4.5378 -4.5378 -4.4338 -4.4338 -3.2985 -3.2985 -3.1816 -3.1816 -3.0300 -3.0300 -2.9319 -2.9319 -1.9883 -1.9883 -1.8418 -1.8418 0.1853 0.1853 0.2735 0.2735 0.7305 0.7305 0.9377 0.9377 5.6500 5.6500 5.8864 5.8864 6.0530 6.0530 6.4233 6.4233 6.6902 6.6902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1883-0.4343 ( 7389 PWs) bands (ev): -17.6454 -17.6454 -17.5458 -17.5458 -13.4930 -13.4930 -13.4548 -13.4548 -12.3404 -12.3404 -12.2009 -12.2009 -9.3787 -9.3787 -9.3123 -9.3123 -5.5720 -5.5720 -5.4121 -5.4121 -5.3216 -5.3216 -5.2876 -5.2876 -5.1276 -5.1276 -4.8770 -4.8770 -4.5130 -4.5130 -4.4692 -4.4692 -3.4342 -3.4342 -3.1555 -3.1555 -3.0693 -3.0693 -2.9736 -2.9736 -2.0528 -2.0528 -1.8086 -1.8086 0.1614 0.1614 0.2935 0.2935 0.7833 0.7833 0.9365 0.9365 5.4770 5.4770 5.8432 5.8432 6.1720 6.1720 6.5110 6.5110 6.8975 6.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1883-0.2454 ( 7394 PWs) bands (ev): -17.6521 -17.6521 -17.5393 -17.5393 -13.5703 -13.5703 -13.3890 -13.3890 -12.3337 -12.3337 -12.1631 -12.1631 -9.4769 -9.4769 -9.2524 -9.2524 -5.6505 -5.6505 -5.5274 -5.5274 -5.4389 -5.4389 -5.1968 -5.1968 -5.0568 -5.0568 -4.8124 -4.8124 -4.5461 -4.5461 -4.4674 -4.4674 -3.3011 -3.3011 -3.1509 -3.1509 -3.0129 -3.0129 -2.9375 -2.9375 -2.1230 -2.1230 -1.7485 -1.7485 0.1299 0.1299 0.3074 0.3074 0.6961 0.6961 1.0275 1.0275 5.4794 5.4794 5.6260 5.6260 6.3015 6.3015 6.5039 6.5039 6.9281 6.9281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0295 0.0102 ( 7388 PWs) bands (ev): -17.6353 -17.6353 -17.4881 -17.4881 -13.7361 -13.7361 -13.4561 -13.4561 -12.2510 -12.2510 -12.1757 -12.1757 -9.4085 -9.4085 -9.3448 -9.3448 -5.6155 -5.6155 -5.5116 -5.5116 -5.2721 -5.2721 -5.1724 -5.1724 -5.0401 -5.0401 -4.9001 -4.9001 -4.6896 -4.6896 -4.4386 -4.4386 -3.2834 -3.2834 -3.0739 -3.0739 -2.9423 -2.9423 -2.9109 -2.9109 -1.9901 -1.9901 -1.6801 -1.6801 0.2008 0.2008 0.3266 0.3266 0.6939 0.6939 0.8182 0.8182 5.4875 5.4875 5.6093 5.6093 6.1285 6.1285 6.5612 6.5612 6.6101 6.6101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0295 0.1991 ( 7404 PWs) bands (ev): -17.6234 -17.6234 -17.5003 -17.5003 -13.6845 -13.6845 -13.4986 -13.4986 -12.2717 -12.2717 -12.1984 -12.1984 -9.3796 -9.3796 -9.3233 -9.3233 -5.5240 -5.5240 -5.4616 -5.4616 -5.2279 -5.2279 -5.1630 -5.1630 -5.0730 -5.0730 -4.9599 -4.9599 -4.7172 -4.7172 -4.4097 -4.4097 -3.2933 -3.2933 -3.1801 -3.1801 -3.0297 -3.0297 -2.9280 -2.9280 -1.9511 -1.9511 -1.7148 -1.7148 0.2261 0.2261 0.3041 0.3041 0.7102 0.7102 0.8011 0.8011 5.4026 5.4026 5.6098 5.6098 6.1396 6.1396 6.3651 6.3651 6.7000 6.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0295-0.3674 ( 7412 PWs) bands (ev): -17.6061 -17.6061 -17.5180 -17.5180 -13.6073 -13.6073 -13.5639 -13.5639 -12.2694 -12.2694 -12.2445 -12.2445 -9.3977 -9.3977 -9.2594 -9.2594 -5.4466 -5.4466 -5.4245 -5.4245 -5.2490 -5.2490 -5.1406 -5.1406 -5.0449 -5.0449 -4.9569 -4.9569 -4.7136 -4.7136 -4.4243 -4.4243 -3.3745 -3.3745 -3.1929 -3.1929 -3.1044 -3.1044 -2.9819 -2.9819 -2.0027 -2.0027 -1.6916 -1.6916 0.2198 0.2198 0.3092 0.3092 0.6460 0.6460 0.8768 0.8768 5.3942 5.3942 5.4864 5.4864 6.1484 6.1484 6.3002 6.3002 6.8334 6.8334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0295-0.1786 ( 7382 PWs) bands (ev): -17.6216 -17.6216 -17.5022 -17.5022 -13.6993 -13.6993 -13.4807 -13.4807 -12.2563 -12.2563 -12.2152 -12.2152 -9.4246 -9.4246 -9.2818 -9.2818 -5.5581 -5.5581 -5.4582 -5.4582 -5.2533 -5.2533 -5.2160 -5.2160 -4.9974 -4.9974 -4.8978 -4.8978 -4.6800 -4.6800 -4.4546 -4.4546 -3.2858 -3.2858 -3.1758 -3.1758 -3.0102 -3.0102 -2.9464 -2.9464 -2.0395 -2.0395 -1.6647 -1.6647 0.1879 0.1879 0.3344 0.3344 0.6510 0.6510 0.8749 0.8749 5.4598 5.4598 5.4939 5.4939 6.1427 6.1427 6.4616 6.4616 6.6848 6.6848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325 0.0720 ( 7379 PWs) bands (ev): -17.6307 -17.6307 -17.4917 -17.4917 -13.6851 -13.6851 -13.5078 -13.5078 -12.2527 -12.2527 -12.1777 -12.1777 -9.4600 -9.4600 -9.3180 -9.3180 -5.5904 -5.5904 -5.5594 -5.5594 -5.3301 -5.3301 -5.2218 -5.2218 -4.9474 -4.9474 -4.8495 -4.8495 -4.6511 -4.6511 -4.4484 -4.4484 -3.2572 -3.2572 -3.0690 -3.0690 -2.9715 -2.9715 -2.8881 -2.8881 -1.9346 -1.9346 -1.6694 -1.6694 0.1698 0.1698 0.3282 0.3282 0.7265 0.7265 0.8691 0.8691 5.3020 5.3020 5.5772 5.5772 5.8881 5.8881 6.1237 6.1237 6.7048 6.7048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325 0.2608 ( 7399 PWs) bands (ev): -17.6174 -17.6174 -17.5053 -17.5053 -13.6296 -13.6296 -13.5475 -13.5475 -12.3063 -12.3063 -12.1736 -12.1736 -9.4380 -9.4380 -9.2929 -9.2929 -5.5919 -5.5919 -5.4629 -5.4629 -5.2764 -5.2764 -5.2096 -5.2096 -4.9424 -4.9424 -4.8749 -4.8749 -4.6577 -4.6577 -4.4742 -4.4742 -3.2594 -3.2594 -3.1666 -3.1666 -3.0310 -3.0310 -2.9322 -2.9322 -1.9333 -1.9333 -1.6772 -1.6772 0.2138 0.2138 0.2845 0.2845 0.6763 0.6763 0.8945 0.8945 5.2727 5.2727 5.4656 5.4656 5.8373 5.8373 6.4480 6.4480 6.7473 6.7473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325-0.3057 ( 7396 PWs) bands (ev): -17.6095 -17.6095 -17.5131 -17.5131 -13.6112 -13.6112 -13.5463 -13.5463 -12.3259 -12.3259 -12.2059 -12.2059 -9.4264 -9.4264 -9.2615 -9.2615 -5.5747 -5.5747 -5.4100 -5.4100 -5.2217 -5.2217 -5.1887 -5.1887 -4.9622 -4.9622 -4.8797 -4.8797 -4.7017 -4.7017 -4.4331 -4.4331 -3.3502 -3.3502 -3.1936 -3.1936 -3.0405 -3.0405 -2.9883 -2.9883 -1.9625 -1.9625 -1.6649 -1.6649 0.2163 0.2163 0.2855 0.2855 0.6814 0.6814 0.8533 0.8533 5.3792 5.3792 5.4525 5.4525 5.8099 5.8099 6.3434 6.3434 6.8571 6.8571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325-0.1168 ( 7384 PWs) bands (ev): -17.6245 -17.6245 -17.4978 -17.4978 -13.6734 -13.6734 -13.5001 -13.5001 -12.2703 -12.2703 -12.2124 -12.2124 -9.4468 -9.4468 -9.2874 -9.2874 -5.5851 -5.5851 -5.4956 -5.4956 -5.2915 -5.2915 -5.1917 -5.1917 -4.9888 -4.9888 -4.8464 -4.8464 -4.6814 -4.6814 -4.4077 -4.4077 -3.2400 -3.2400 -3.2031 -3.2031 -2.9757 -2.9757 -2.9399 -2.9399 -1.9653 -1.9653 -1.6619 -1.6619 0.1753 0.1753 0.3281 0.3281 0.7692 0.7692 0.7910 0.7910 5.3931 5.3931 5.5265 5.5265 5.8915 5.8915 6.1688 6.1688 6.6773 6.6773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3767-0.1132 ( 7378 PWs) bands (ev): -17.6251 -17.6251 -17.4963 -17.4963 -13.6565 -13.6565 -13.5324 -13.5324 -12.2535 -12.2535 -12.1809 -12.1809 -9.4841 -9.4841 -9.3262 -9.3262 -5.6635 -5.6635 -5.5805 -5.5805 -5.3855 -5.3855 -5.2249 -5.2249 -4.8566 -4.8566 -4.7802 -4.7802 -4.5769 -4.5769 -4.4717 -4.4717 -3.2116 -3.2116 -3.0370 -3.0370 -3.0050 -3.0050 -2.8845 -2.8845 -1.9348 -1.9348 -1.6202 -1.6202 0.1630 0.1630 0.3237 0.3237 0.6837 0.6837 0.9575 0.9575 5.1632 5.1632 5.3952 5.3952 5.6084 5.6084 6.0041 6.0041 6.7684 6.7684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3767 0.0756 ( 7393 PWs) bands (ev): -17.6197 -17.6197 -17.5016 -17.5016 -13.6412 -13.6412 -13.5279 -13.5279 -12.3010 -12.3010 -12.1855 -12.1855 -9.4720 -9.4720 -9.2963 -9.2963 -5.6847 -5.6847 -5.5135 -5.5135 -5.3104 -5.3104 -5.1839 -5.1839 -4.9247 -4.9247 -4.7854 -4.7854 -4.5309 -4.5309 -4.5008 -4.5008 -3.2001 -3.2001 -3.1626 -3.1626 -3.0176 -3.0176 -2.9473 -2.9473 -1.9081 -1.9081 -1.6364 -1.6364 0.1808 0.1808 0.3027 0.3027 0.6833 0.6833 0.9026 0.9026 5.2094 5.2094 5.4683 5.4683 5.5691 5.5691 6.2006 6.2006 6.7641 6.7642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3767-0.4909 ( 7388 PWs) bands (ev): -17.6130 -17.6130 -17.5081 -17.5081 -13.6040 -13.6040 -13.5453 -13.5453 -12.3438 -12.3438 -12.1965 -12.1965 -9.4196 -9.4196 -9.3022 -9.3022 -5.6497 -5.6497 -5.4491 -5.4491 -5.2642 -5.2642 -5.1699 -5.1699 -4.9523 -4.9523 -4.8279 -4.8279 -4.5595 -4.5595 -4.4705 -4.4705 -3.3297 -3.3297 -3.1751 -3.1751 -3.0434 -3.0434 -2.9497 -2.9497 -1.9045 -1.9045 -1.6547 -1.6547 0.2385 0.2385 0.2684 0.2684 0.7321 0.7321 0.8220 0.8220 5.3288 5.3288 5.4228 5.4228 5.5564 5.5564 6.3529 6.3529 6.8781 6.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3767-0.3021 ( 7395 PWs) bands (ev): -17.6190 -17.6190 -17.5023 -17.5023 -13.6255 -13.6255 -13.5440 -13.5440 -12.3044 -12.3044 -12.1840 -12.1840 -9.4246 -9.4246 -9.3386 -9.3386 -5.6245 -5.6245 -5.5249 -5.5249 -5.3358 -5.3358 -5.2363 -5.2363 -4.8601 -4.8601 -4.8390 -4.8390 -4.5853 -4.5853 -4.4478 -4.4478 -3.2513 -3.2513 -3.1480 -3.1480 -3.0085 -3.0085 -2.8950 -2.8950 -1.9340 -1.9340 -1.6390 -1.6390 0.2031 0.2031 0.3070 0.3070 0.7080 0.7080 0.9028 0.9028 5.1857 5.1857 5.4505 5.4505 5.5735 5.5735 6.2168 6.2168 6.7909 6.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1736-0.0515 ( 7381 PWs) bands (ev): -17.6300 -17.6300 -17.4925 -17.4925 -13.7191 -13.7191 -13.4689 -13.4689 -12.2519 -12.2519 -12.1788 -12.1788 -9.4426 -9.4426 -9.3433 -9.3433 -5.6886 -5.6886 -5.5293 -5.5293 -5.3672 -5.3672 -5.1801 -5.1801 -4.9131 -4.9131 -4.8240 -4.8240 -4.6242 -4.6242 -4.4526 -4.4526 -3.2337 -3.2337 -3.0687 -3.0687 -2.9588 -2.9588 -2.9041 -2.9041 -1.9875 -1.9875 -1.6364 -1.6364 0.1889 0.1889 0.3236 0.3236 0.6376 0.6376 0.9198 0.9198 5.3447 5.3447 5.4957 5.4957 5.8673 5.8673 6.1672 6.1672 6.6781 6.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1736 0.1373 ( 7374 PWs) bands (ev): -17.6254 -17.6254 -17.4968 -17.4968 -13.6886 -13.6886 -13.4864 -13.4864 -12.2558 -12.2558 -12.2208 -12.2208 -9.4274 -9.4274 -9.3131 -9.3131 -5.6617 -5.6617 -5.4551 -5.4551 -5.2913 -5.2913 -5.2005 -5.2005 -4.9978 -4.9978 -4.8394 -4.8394 -4.6308 -4.6308 -4.4015 -4.4015 -3.2398 -3.2398 -3.1674 -3.1674 -3.0242 -3.0242 -2.9395 -2.9395 -1.9274 -1.9274 -1.6761 -1.6761 0.1957 0.1957 0.3197 0.3197 0.7013 0.7013 0.8219 0.8219 5.3968 5.3968 5.5751 5.5751 5.8640 5.8640 6.1678 6.1678 6.6717 6.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1736-0.4291 ( 7403 PWs) bands (ev): -17.6100 -17.6100 -17.5126 -17.5126 -13.5993 -13.5993 -13.5639 -13.5639 -12.3053 -12.3053 -12.2171 -12.2171 -9.3833 -9.3833 -9.3080 -9.3080 -5.5898 -5.5898 -5.3974 -5.3974 -5.2805 -5.2805 -5.1795 -5.1795 -5.0045 -5.0045 -4.8605 -4.8605 -4.6245 -4.6245 -4.4344 -4.4344 -3.3540 -3.3540 -3.1686 -3.1686 -3.1044 -3.1044 -2.9519 -2.9519 -1.9528 -1.9528 -1.6741 -1.6741 0.2342 0.2342 0.3000 0.3000 0.6920 0.6920 0.8431 0.8431 5.3442 5.3442 5.5021 5.5021 5.7840 5.7840 6.3689 6.3689 6.8580 6.8580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1736-0.2403 ( 7393 PWs) bands (ev): -17.6158 -17.6158 -17.5070 -17.5070 -13.6666 -13.6666 -13.5094 -13.5094 -12.2950 -12.2950 -12.1823 -12.1823 -9.3973 -9.3973 -9.3384 -9.3384 -5.6027 -5.6027 -5.4952 -5.4952 -5.3554 -5.3554 -5.1530 -5.1530 -4.9755 -4.9755 -4.8074 -4.8074 -4.5813 -4.5813 -4.5095 -4.5095 -3.2828 -3.2828 -3.1388 -3.1388 -3.0252 -3.0252 -2.9159 -2.9159 -2.0080 -2.0080 -1.6435 -1.6435 0.2172 0.2172 0.3119 0.3119 0.6357 0.6357 0.9353 0.9353 5.2721 5.2721 5.4455 5.4455 5.8061 5.8061 6.4533 6.4533 6.7995 6.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1996 ev ! total energy = -169.68611711 Ry Harris-Foulkes estimate = -169.68611711 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.53130177 Ry hartree contribution = 66.68533572 Ry xc contribution = -56.24032192 Ry ewald contribution = -84.59982914 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H6C2SeO.save init_run : 2.96s CPU 3.12s WALL ( 1 calls) electrons : 78.32s CPU 79.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.80s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 69.40s CPU 70.56s WALL ( 10 calls) sum_band : 8.60s CPU 8.76s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 0.16s CPU 0.17s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 882 calls) cegterg : 68.56s CPU 69.53s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.29s WALL ( 420 calls) addusdens : 0.14s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 44.93s CPU 45.86s WALL ( 1830 calls) s_psi : 1.07s CPU 1.04s WALL ( 1830 calls) g_psi : 0.06s CPU 0.06s WALL ( 1368 calls) cdiaghg : 19.30s CPU 19.34s WALL ( 1788 calls) cegterg:over : 2.31s CPU 2.37s WALL ( 1368 calls) cegterg:upda : 1.48s CPU 1.50s WALL ( 1368 calls) cegterg:last : 0.49s CPU 0.53s WALL ( 420 calls) cdiaghg:chol : 0.82s CPU 0.84s WALL ( 1788 calls) cdiaghg:inve : 0.46s CPU 0.44s WALL ( 1788 calls) cdiaghg:para : 1.07s CPU 1.09s WALL ( 3576 calls) Called by h_psi: h_psi:vloc : 41.59s CPU 42.35s WALL ( 1830 calls) h_psi:vnl : 3.28s CPU 3.44s WALL ( 1830 calls) add_vuspsi : 1.19s CPU 1.27s WALL ( 1830 calls) General routines calbec : 2.66s CPU 2.77s WALL ( 2250 calls) fft : 0.18s CPU 0.19s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 46.37s CPU 47.06s WALL ( 357328 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 30.51s CPU 31.10s WALL ( 357737 calls) PWSCF : 1m27.07s CPU 1m32.17s WALL This run was terminated on: 4:26:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=