Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 24 7 3148 1110 179 Max 49 25 8 3155 1139 185 Sum 1749 871 261 113429 40315 6549 bravais-lattice index = 14 lattice parameter (alat) = 8.2075 a.u. unit-cell volume = 1136.1315 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 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)= 8.207469 celldm(2)= 1.000000 celldm(3)= 2.070061 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.120615 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.120615 0.992699 0.000000 ) a(3) = ( 0.000000 0.000000 2.070061 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.121502 -0.000000 ) b(2) = ( 0.000000 1.007354 -0.000000 ) b(3) = ( 0.000000 0.000000 0.483078 ) PseudoPot. # 1 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. # 2 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 Se 6.00 78.96000 Se( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.4396925 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4963497 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0350304 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] 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 =( 0.4396925 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4963497 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0350304 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1610259), wk = 0.0185185 k( 3) = ( 0.0000000 0.1678924 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1678924 0.1610259), wk = 0.0370370 k( 5) = ( 0.0000000 0.3357848 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3357848 0.1610259), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5036772 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5036772 0.1610259), wk = 0.0185185 k( 9) = ( 0.1666667 0.0202503 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0202503 0.1610259), wk = 0.0370370 k( 11) = ( 0.1666667 0.1881427 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1881427 0.1610259), wk = 0.0370370 k( 13) = ( 0.1666667 0.3560351 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3560351 0.1610259), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4834268 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4834268 0.1610259), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3155344 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3155344 0.1610259), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1476420 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1476420 0.1610259), wk = 0.0370370 k( 21) = ( 0.3333333 0.0405007 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0405007 0.1610259), wk = 0.0370370 k( 23) = ( 0.3333333 0.2083931 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.2083931 0.1610259), wk = 0.0370370 k( 25) = ( 0.3333333 0.3762855 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3762855 0.1610259), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4631765 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4631765 0.1610259), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2952841 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2952841 0.1610259), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1273917 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1273917 0.1610259), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0607510 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0607510 0.1610259), wk = 0.0185185 k( 35) = ( -0.5000000 0.1071414 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1071414 0.1610259), wk = 0.0370370 k( 37) = ( -0.5000000 0.2750337 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.2750337 0.1610259), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5644282 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5644282 0.1610259), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 113429 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 40315 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 292, 40) NL pseudopotentials 0.19 Mb ( 146, 84) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 292, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99962, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.2 secs total energy = -107.48680393 Ry Harris-Foulkes estimate = -107.95701013 Ry estimated scf accuracy < 0.61400266 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.5 secs total energy = -107.50462705 Ry Harris-Foulkes estimate = -108.27675544 Ry estimated scf accuracy < 2.06138221 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -107.82402709 Ry Harris-Foulkes estimate = -107.82506663 Ry estimated scf accuracy < 0.00325719 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -107.82475333 Ry Harris-Foulkes estimate = -107.82476665 Ry estimated scf accuracy < 0.00015998 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 1.9 total cpu time spent up to now is 16.4 secs total energy = -107.82476724 Ry Harris-Foulkes estimate = -107.82476734 Ry estimated scf accuracy < 0.00000796 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -107.82476841 Ry Harris-Foulkes estimate = -107.82476857 Ry estimated scf accuracy < 0.00000059 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -107.82476850 Ry Harris-Foulkes estimate = -107.82476850 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5049 PWs) bands (ev): -13.3759 -13.3759 -13.1751 -13.1751 -11.3944 -11.3944 -11.0923 -11.0923 -5.5514 -5.5514 -5.1044 -5.1044 -3.1193 -3.1193 -2.3328 -2.3328 -0.9862 -0.9862 -0.8482 -0.8482 -0.7058 -0.7058 -0.5698 -0.5698 0.4606 0.4606 0.7089 0.7089 0.8915 0.8915 1.4199 1.4199 3.7935 3.7935 4.1995 4.1995 4.6952 4.6952 5.2223 5.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1610 ( 5062 PWs) bands (ev): -13.3306 -13.3306 -13.2309 -13.2309 -11.3136 -11.3136 -11.1631 -11.1631 -5.4657 -5.4657 -5.2493 -5.2493 -2.8489 -2.8489 -2.4440 -2.4440 -1.0544 -1.0544 -0.9994 -0.9994 -0.6800 -0.6800 -0.6129 -0.6129 0.5706 0.5706 0.7272 0.7272 0.9786 0.9786 1.2503 1.2503 4.0318 4.0318 4.3749 4.3749 4.5049 4.5049 4.9324 4.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1679-0.0000 ( 5059 PWs) bands (ev): -13.3295 -13.3295 -13.1523 -13.1523 -11.3891 -11.3891 -11.1325 -11.1325 -5.5496 -5.5496 -5.1320 -5.1320 -3.0391 -3.0391 -2.4493 -2.4493 -1.2326 -1.2326 -1.1303 -1.1303 -0.8203 -0.8203 -0.7148 -0.7148 0.6829 0.6829 0.8978 0.8978 1.0448 1.0448 1.4434 1.4434 3.9208 3.9208 4.1703 4.1703 4.6529 4.6529 4.9922 4.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1679 0.1610 ( 5046 PWs) bands (ev): -13.2890 -13.2890 -13.2009 -13.2009 -11.3209 -11.3209 -11.1930 -11.1930 -5.4645 -5.4645 -5.2598 -5.2598 -2.8333 -2.8333 -2.5196 -2.5196 -1.3101 -1.3101 -1.1909 -1.1909 -0.8214 -0.8214 -0.7602 -0.7602 0.7508 0.7508 0.8856 0.8856 1.1414 1.1414 1.3305 1.3305 4.1019 4.1019 4.2828 4.2828 4.5958 4.5958 4.8154 4.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3358-0.0000 ( 5044 PWs) bands (ev): -13.2211 -13.2211 -13.1146 -13.1146 -11.3709 -11.3709 -11.2294 -11.2294 -5.5063 -5.5063 -5.2249 -5.2249 -2.8571 -2.8571 -2.6766 -2.6766 -1.7274 -1.7274 -1.5719 -1.5719 -0.8948 -0.8948 -0.8363 -0.8363 0.8098 0.8098 1.1454 1.1454 1.3591 1.3591 1.4334 1.4334 4.0167 4.0167 4.3929 4.3929 4.5543 4.5543 4.7323 4.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3358 0.1610 ( 5041 PWs) bands (ev): -13.1958 -13.1958 -13.1426 -13.1426 -11.3346 -11.3346 -11.2639 -11.2639 -5.4332 -5.4332 -5.2902 -5.2902 -2.8874 -2.8874 -2.7238 -2.7238 -1.6880 -1.6880 -1.5097 -1.5097 -0.8800 -0.8800 -0.8424 -0.8424 0.7774 0.7774 0.9915 0.9915 1.3859 1.3859 1.5392 1.5392 4.0970 4.0970 4.2735 4.2735 4.6675 4.6675 4.7602 4.7602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5037 0.0000 ( 5032 PWs) bands (ev): -13.1292 -13.1292 -13.1292 -13.1292 -11.3224 -11.3224 -11.3224 -11.3224 -5.3784 -5.3784 -5.3784 -5.3784 -2.7643 -2.7643 -2.7643 -2.7643 -1.8555 -1.8555 -1.8555 -1.8555 -0.9045 -0.9045 -0.9045 -0.9045 0.9743 0.9743 0.9743 0.9743 1.5314 1.5314 1.5314 1.5314 4.1638 4.1638 4.1638 4.1638 4.6713 4.6713 4.6713 4.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5037 0.1610 ( 5032 PWs) bands (ev): -13.1291 -13.1291 -13.1288 -13.1288 -11.3236 -11.3236 -11.3232 -11.3232 -5.3582 -5.3582 -5.3536 -5.3536 -2.9308 -2.9308 -2.8995 -2.8995 -1.7173 -1.7173 -1.6590 -1.6590 -0.8924 -0.8924 -0.8680 -0.8680 0.7772 0.7772 0.9030 0.9030 1.5276 1.5276 1.6694 1.6694 4.0741 4.0741 4.1128 4.1128 4.7652 4.7652 4.8118 4.8118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0203-0.0000 ( 5059 PWs) bands (ev): -13.3295 -13.3295 -13.1523 -13.1523 -11.3891 -11.3891 -11.1325 -11.1325 -5.5496 -5.5496 -5.1320 -5.1320 -3.0391 -3.0391 -2.4493 -2.4493 -1.2326 -1.2326 -1.1303 -1.1303 -0.8203 -0.8203 -0.7148 -0.7148 0.6829 0.6829 0.8978 0.8978 1.0448 1.0448 1.4434 1.4434 3.9208 3.9208 4.1703 4.1703 4.6529 4.6529 4.9922 4.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0203 0.1610 ( 5046 PWs) bands (ev): -13.2890 -13.2890 -13.2009 -13.2009 -11.3209 -11.3209 -11.1930 -11.1930 -5.4645 -5.4645 -5.2598 -5.2598 -2.8333 -2.8333 -2.5196 -2.5196 -1.3101 -1.3101 -1.1909 -1.1909 -0.8214 -0.8214 -0.7602 -0.7602 0.7508 0.7508 0.8856 0.8856 1.1414 1.1414 1.3305 1.3305 4.1019 4.1019 4.2828 4.2828 4.5958 4.5958 4.8154 4.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1881-0.0000 ( 5041 PWs) bands (ev): -13.2666 -13.2666 -13.1326 -13.1326 -11.3877 -11.3877 -11.1930 -11.1930 -5.5497 -5.5497 -5.1216 -5.1216 -2.9223 -2.9223 -2.5258 -2.5258 -1.4258 -1.4258 -1.2966 -1.2966 -1.2354 -1.2354 -0.9597 -0.9597 0.7740 0.7740 1.2402 1.2402 1.3763 1.3763 1.6268 1.6268 3.9191 3.9191 4.0733 4.0733 4.4673 4.4673 4.9836 4.9836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1881 0.1610 ( 5054 PWs) bands (ev): -13.2353 -13.2353 -13.1684 -13.1684 -11.3373 -11.3373 -11.2401 -11.2401 -5.4488 -5.4488 -5.2345 -5.2345 -2.8485 -2.8485 -2.6217 -2.6217 -1.4100 -1.4100 -1.2542 -1.2542 -1.1872 -1.1872 -1.0420 -1.0420 0.9387 0.9387 1.1986 1.1986 1.3472 1.3472 1.4690 1.4690 4.1628 4.1628 4.2317 4.2317 4.3937 4.3937 4.7381 4.7381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3560-0.0000 ( 5040 PWs) bands (ev): -13.1584 -13.1584 -13.1061 -13.1061 -11.3605 -11.3605 -11.2738 -11.2738 -5.5062 -5.5062 -5.2299 -5.2299 -2.8367 -2.8367 -2.5943 -2.5943 -1.7531 -1.7531 -1.6873 -1.6873 -1.3500 -1.3500 -1.1222 -1.1222 0.7285 0.7285 1.3360 1.3360 1.5473 1.5473 1.7404 1.7404 3.9998 3.9998 4.1241 4.1241 4.3689 4.3689 5.1296 5.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3560 0.1610 ( 5051 PWs) bands (ev): -13.1455 -13.1455 -13.1193 -13.1193 -11.3394 -11.3394 -11.2961 -11.2961 -5.4240 -5.4240 -5.2831 -5.2831 -2.8935 -2.8935 -2.7700 -2.7700 -1.6637 -1.6637 -1.5616 -1.5616 -1.2521 -1.2521 -1.1627 -1.1627 0.8723 0.8723 1.2214 1.2214 1.4321 1.4321 1.6568 1.6568 4.1196 4.1196 4.2132 4.2132 4.4910 4.4910 4.9049 4.9049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4834 0.0000 ( 5039 PWs) bands (ev): -13.1320 -13.1320 -13.0832 -13.0832 -11.3316 -11.3316 -11.2934 -11.2934 -5.4180 -5.4180 -5.3933 -5.3933 -2.8351 -2.8351 -2.6704 -2.6704 -1.9444 -1.9444 -1.7075 -1.7075 -1.2749 -1.2749 -1.0556 -1.0556 0.8190 0.8190 1.1087 1.1087 1.3447 1.3447 1.5219 1.5219 4.0760 4.0760 4.2294 4.2294 4.7936 4.7936 5.0267 5.0267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4834 0.1610 ( 5038 PWs) bands (ev): -13.1198 -13.1198 -13.0954 -13.0954 -11.3224 -11.3224 -11.3033 -11.3033 -5.4036 -5.4036 -5.3825 -5.3825 -2.9068 -2.9068 -2.7722 -2.7722 -1.8105 -1.8105 -1.6580 -1.6580 -1.2257 -1.2257 -1.0865 -1.0865 0.7710 0.7710 0.9915 0.9915 1.3293 1.3293 1.6272 1.6272 4.1044 4.1044 4.4035 4.4035 4.7177 4.7177 4.9717 4.9717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3155 0.0000 ( 5028 PWs) bands (ev): -13.2195 -13.2195 -13.0860 -13.0860 -11.3581 -11.3581 -11.1981 -11.1981 -5.5033 -5.5033 -5.3241 -5.3241 -2.8923 -2.8923 -2.6463 -2.6463 -1.6670 -1.6670 -1.5068 -1.5068 -1.1296 -1.1296 -0.9622 -0.9622 0.7621 0.7621 0.9811 0.9811 1.1872 1.1872 1.2878 1.2878 4.1858 4.1858 4.3583 4.3583 4.6279 4.6279 5.1808 5.1808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3155 0.1610 ( 5024 PWs) bands (ev): -13.1882 -13.1882 -13.1216 -13.1216 -11.3157 -11.3157 -11.2359 -11.2359 -5.4676 -5.4676 -5.3775 -5.3775 -2.8015 -2.8015 -2.6283 -2.6283 -1.6838 -1.6838 -1.5301 -1.5301 -1.1419 -1.1419 -1.0462 -1.0462 0.6657 0.6657 0.8063 0.8063 1.3078 1.3078 1.5046 1.5046 4.1343 4.1343 4.4245 4.4245 4.7401 4.7401 5.0723 5.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1476-0.0000 ( 5025 PWs) bands (ev): -13.3073 -13.3073 -13.1297 -13.1297 -11.3755 -11.3755 -11.1311 -11.1311 -5.5379 -5.5379 -5.2239 -5.2239 -3.0475 -3.0475 -2.4410 -2.4410 -1.1777 -1.1777 -1.1718 -1.1718 -1.0205 -1.0205 -0.9276 -0.9276 0.6467 0.6467 0.8368 0.8368 1.0940 1.0940 1.3743 1.3743 4.1487 4.1487 4.2536 4.2536 4.3876 4.3876 5.3214 5.3214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1476 0.1610 ( 5022 PWs) bands (ev): -13.2667 -13.2667 -13.1784 -13.1784 -11.3100 -11.3100 -11.1882 -11.1882 -5.4795 -5.4795 -5.3266 -5.3266 -2.8163 -2.8163 -2.4984 -2.4984 -1.2388 -1.2388 -1.1666 -1.1666 -1.1044 -1.1044 -1.0287 -1.0287 0.6458 0.6458 0.7586 0.7586 1.2521 1.2521 1.3891 1.3891 4.1184 4.1184 4.2021 4.2021 4.6798 4.6798 5.0931 5.0931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0405-0.0000 ( 5044 PWs) bands (ev): -13.2211 -13.2211 -13.1146 -13.1146 -11.3709 -11.3709 -11.2294 -11.2294 -5.5063 -5.5063 -5.2249 -5.2249 -2.8571 -2.8571 -2.6766 -2.6766 -1.7274 -1.7274 -1.5719 -1.5719 -0.8948 -0.8948 -0.8363 -0.8363 0.8098 0.8098 1.1454 1.1454 1.3591 1.3591 1.4334 1.4334 4.0167 4.0167 4.3929 4.3929 4.5543 4.5543 4.7323 4.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0405 0.1610 ( 5041 PWs) bands (ev): -13.1958 -13.1958 -13.1426 -13.1426 -11.3346 -11.3346 -11.2639 -11.2639 -5.4332 -5.4332 -5.2902 -5.2902 -2.8874 -2.8874 -2.7238 -2.7238 -1.6880 -1.6880 -1.5097 -1.5097 -0.8800 -0.8800 -0.8424 -0.8424 0.7774 0.7774 0.9915 0.9915 1.3859 1.3859 1.5392 1.5392 4.0970 4.0970 4.2735 4.2735 4.6675 4.6675 4.7602 4.7602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2084-0.0000 ( 5040 PWs) bands (ev): -13.1584 -13.1584 -13.1061 -13.1061 -11.3605 -11.3605 -11.2738 -11.2738 -5.5062 -5.5062 -5.2299 -5.2299 -2.8367 -2.8367 -2.5943 -2.5943 -1.7531 -1.7531 -1.6873 -1.6873 -1.3500 -1.3500 -1.1222 -1.1222 0.7285 0.7285 1.3360 1.3360 1.5473 1.5473 1.7404 1.7404 3.9998 3.9998 4.1241 4.1241 4.3689 4.3689 5.1296 5.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2084 0.1610 ( 5051 PWs) bands (ev): -13.1455 -13.1455 -13.1193 -13.1193 -11.3394 -11.3394 -11.2961 -11.2961 -5.4240 -5.4240 -5.2831 -5.2831 -2.8935 -2.8935 -2.7700 -2.7700 -1.6637 -1.6637 -1.5616 -1.5616 -1.2521 -1.2521 -1.1627 -1.1627 0.8723 0.8723 1.2214 1.2214 1.4321 1.4321 1.6568 1.6568 4.1196 4.1196 4.2132 4.2132 4.4910 4.4910 4.9049 4.9049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3763-0.0000 ( 5029 PWs) bands (ev): -13.0887 -13.0887 -13.0699 -13.0699 -11.3208 -11.3208 -11.3084 -11.3084 -5.5079 -5.5079 -5.3212 -5.3212 -2.8506 -2.8506 -2.5325 -2.5325 -2.0582 -2.0582 -1.6051 -1.6051 -1.5335 -1.5335 -1.4354 -1.4354 0.5470 0.5470 0.9872 0.9872 1.5071 1.5071 1.8700 1.8700 3.9811 3.9811 4.1573 4.1573 4.7779 4.7779 5.3858 5.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3763 0.1610 ( 5030 PWs) bands (ev): -13.0838 -13.0838 -13.0744 -13.0744 -11.3185 -11.3185 -11.3122 -11.3122 -5.4526 -5.4526 -5.3572 -5.3572 -2.8531 -2.8531 -2.6779 -2.6779 -1.9622 -1.9622 -1.7359 -1.7359 -1.4609 -1.4609 -1.3358 -1.3358 0.8241 0.8241 1.0631 1.0631 1.2897 1.2897 1.5331 1.5331 4.2670 4.2670 4.4990 4.4990 4.6493 4.6493 5.1012 5.1012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4632 0.0000 ( 5026 PWs) bands (ev): -13.1063 -13.1063 -13.0200 -13.0200 -11.3264 -11.3264 -11.2601 -11.2601 -5.5017 -5.5017 -5.4263 -5.4263 -2.7934 -2.7934 -2.6369 -2.6369 -2.1862 -2.1862 -1.7354 -1.7354 -1.4261 -1.4261 -1.2047 -1.2047 0.4418 0.4418 0.6152 0.6152 1.2014 1.2014 1.8151 1.8151 4.0514 4.0514 4.2528 4.2528 5.2769 5.2769 5.3912 5.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4632 0.1610 ( 5029 PWs) bands (ev): -13.0855 -13.0855 -13.0424 -13.0424 -11.3089 -11.3089 -11.2758 -11.2758 -5.4883 -5.4883 -5.4480 -5.4480 -2.7524 -2.7524 -2.6151 -2.6151 -2.0815 -2.0815 -1.8550 -1.8550 -1.4589 -1.4589 -1.2807 -1.2807 0.5275 0.5275 0.8706 0.8706 0.9976 0.9976 1.5665 1.5665 4.3114 4.3114 4.6787 4.6787 4.9618 4.9618 5.2173 5.2173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2953-0.0000 ( 5034 PWs) bands (ev): -13.1648 -13.1648 -13.0372 -13.0372 -11.3394 -11.3394 -11.2078 -11.2078 -5.4870 -5.4870 -5.4442 -5.4442 -2.8269 -2.8269 -2.6340 -2.6340 -1.9419 -1.9419 -1.6752 -1.6752 -1.3151 -1.3151 -1.0850 -1.0850 0.4096 0.4096 0.8320 0.8320 1.0244 1.0244 1.5994 1.5994 4.1982 4.1982 4.3132 4.3132 5.0059 5.0059 5.5114 5.5114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2953 0.1610 ( 5017 PWs) bands (ev): -13.1348 -13.1348 -13.0712 -13.0712 -11.3040 -11.3040 -11.2383 -11.2383 -5.4886 -5.4886 -5.4672 -5.4672 -2.7003 -2.7003 -2.5940 -2.5940 -1.8821 -1.8821 -1.7301 -1.7301 -1.3736 -1.3736 -1.2533 -1.2533 0.4164 0.4164 0.6967 0.6967 1.1755 1.1755 1.5976 1.5976 4.2086 4.2086 4.7441 4.7441 4.7938 4.7938 5.2894 5.2894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1274-0.0000 ( 5028 PWs) bands (ev): -13.2195 -13.2195 -13.0860 -13.0860 -11.3581 -11.3581 -11.1981 -11.1981 -5.5033 -5.5033 -5.3241 -5.3241 -2.8923 -2.8923 -2.6463 -2.6463 -1.6670 -1.6670 -1.5068 -1.5068 -1.1296 -1.1296 -0.9622 -0.9622 0.7621 0.7621 0.9811 0.9811 1.1872 1.1872 1.2878 1.2878 4.1858 4.1858 4.3583 4.3583 4.6279 4.6279 5.1808 5.1808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1274 0.1610 ( 5024 PWs) bands (ev): -13.1882 -13.1882 -13.1216 -13.1216 -11.3157 -11.3157 -11.2359 -11.2359 -5.4676 -5.4676 -5.3775 -5.3775 -2.8015 -2.8015 -2.6283 -2.6283 -1.6838 -1.6838 -1.5301 -1.5301 -1.1419 -1.1419 -1.0462 -1.0462 0.6658 0.6658 0.8063 0.8063 1.3078 1.3078 1.5046 1.5046 4.1343 4.1343 4.4245 4.4245 4.7401 4.7401 5.0723 5.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0608 0.0000 ( 5032 PWs) bands (ev): -13.1292 -13.1292 -13.1292 -13.1292 -11.3224 -11.3224 -11.3224 -11.3224 -5.3784 -5.3784 -5.3784 -5.3784 -2.7643 -2.7643 -2.7643 -2.7643 -1.8555 -1.8555 -1.8555 -1.8555 -0.9045 -0.9045 -0.9045 -0.9045 0.9743 0.9743 0.9743 0.9743 1.5314 1.5314 1.5314 1.5314 4.1638 4.1638 4.1638 4.1638 4.6713 4.6713 4.6713 4.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0608 0.1610 ( 5032 PWs) bands (ev): -13.1291 -13.1291 -13.1288 -13.1288 -11.3236 -11.3236 -11.3232 -11.3232 -5.3582 -5.3582 -5.3536 -5.3536 -2.9308 -2.9308 -2.8995 -2.8995 -1.7173 -1.7173 -1.6590 -1.6590 -0.8924 -0.8924 -0.8680 -0.8680 0.7772 0.7772 0.9030 0.9030 1.5276 1.5276 1.6694 1.6694 4.0741 4.0741 4.1128 4.1128 4.7652 4.7652 4.8118 4.8118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1071 0.0000 ( 5039 PWs) bands (ev): -13.1320 -13.1320 -13.0832 -13.0832 -11.3316 -11.3316 -11.2934 -11.2934 -5.4180 -5.4180 -5.3933 -5.3933 -2.8351 -2.8351 -2.6704 -2.6704 -1.9444 -1.9444 -1.7075 -1.7075 -1.2749 -1.2749 -1.0556 -1.0556 0.8190 0.8190 1.1087 1.1087 1.3447 1.3447 1.5219 1.5219 4.0760 4.0760 4.2294 4.2294 4.7936 4.7936 5.0267 5.0267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1071 0.1610 ( 5038 PWs) bands (ev): -13.1198 -13.1198 -13.0954 -13.0954 -11.3224 -11.3224 -11.3033 -11.3033 -5.4036 -5.4036 -5.3825 -5.3825 -2.9068 -2.9068 -2.7722 -2.7722 -1.8105 -1.8105 -1.6580 -1.6580 -1.2257 -1.2257 -1.0865 -1.0865 0.7710 0.7710 0.9915 0.9915 1.3293 1.3293 1.6272 1.6272 4.1044 4.1044 4.4035 4.4035 4.7177 4.7177 4.9717 4.9717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2750 0.0000 ( 5026 PWs) bands (ev): -13.1063 -13.1063 -13.0200 -13.0200 -11.3264 -11.3264 -11.2601 -11.2601 -5.5017 -5.5017 -5.4263 -5.4263 -2.7934 -2.7934 -2.6369 -2.6369 -2.1862 -2.1862 -1.7354 -1.7354 -1.4261 -1.4261 -1.2047 -1.2047 0.4418 0.4418 0.6152 0.6152 1.2014 1.2014 1.8151 1.8151 4.0514 4.0514 4.2528 4.2528 5.2769 5.2769 5.3912 5.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2750 0.1610 ( 5029 PWs) bands (ev): -13.0855 -13.0855 -13.0424 -13.0424 -11.3089 -11.3089 -11.2758 -11.2758 -5.4883 -5.4883 -5.4480 -5.4480 -2.7524 -2.7524 -2.6151 -2.6151 -2.0815 -2.0815 -1.8550 -1.8550 -1.4589 -1.4589 -1.2807 -1.2807 0.5275 0.5275 0.8706 0.8706 0.9976 0.9976 1.5665 1.5665 4.3114 4.3114 4.6787 4.6787 4.9618 4.9618 5.2173 5.2173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5644 0.0000 ( 5028 PWs) bands (ev): -13.0907 -13.0907 -12.9900 -12.9900 -11.3223 -11.3223 -11.2457 -11.2457 -5.5468 -5.5468 -5.4422 -5.4422 -2.7564 -2.7564 -2.6280 -2.6280 -2.3599 -2.3599 -1.8280 -1.8280 -1.3692 -1.3692 -1.1465 -1.1465 0.1382 0.1382 0.4269 0.4269 1.1069 1.1069 1.9538 1.9538 4.0114 4.0114 4.2616 4.2616 5.4975 5.4975 5.6254 5.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5644 0.1610 ( 5014 PWs) bands (ev): -13.0667 -13.0667 -13.0164 -13.0164 -11.3016 -11.3016 -11.2633 -11.2633 -5.5315 -5.5315 -5.4798 -5.4798 -2.6465 -2.6465 -2.5735 -2.5735 -2.2512 -2.2512 -1.9943 -1.9943 -1.4300 -1.4300 -1.3081 -1.3081 0.3449 0.3449 0.7207 0.7207 0.8712 0.8712 1.5139 1.5139 4.4646 4.4646 4.6627 4.6627 5.2055 5.2055 5.3149 5.3149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2707 ev ! total energy = -107.82476851 Ry Harris-Foulkes estimate = -107.82476851 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.47452424 Ry hartree contribution = 21.12500115 Ry xc contribution = -34.44165486 Ry ewald contribution = -74.03359056 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CSe2.save init_run : 1.14s CPU 1.35s WALL ( 1 calls) electrons : 21.00s CPU 22.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.12s CPU 19.23s WALL ( 8 calls) sum_band : 2.67s CPU 2.71s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.12s CPU 0.13s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.06s WALL ( 680 calls) cegterg : 17.61s CPU 17.87s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.14s WALL ( 320 calls) addusdens : 0.12s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 12.06s CPU 12.47s WALL ( 1074 calls) s_psi : 0.40s CPU 0.35s WALL ( 1074 calls) g_psi : 0.05s CPU 0.04s WALL ( 714 calls) cdiaghg : 3.98s CPU 3.76s WALL ( 1034 calls) cegterg:over : 0.64s CPU 0.63s WALL ( 714 calls) cegterg:upda : 0.38s CPU 0.47s WALL ( 714 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 320 calls) cdiaghg:chol : 0.20s CPU 0.23s WALL ( 1034 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 1034 calls) cdiaghg:para : 0.16s CPU 0.23s WALL ( 2068 calls) Called by h_psi: h_psi:vloc : 10.98s CPU 11.31s WALL ( 1074 calls) h_psi:vnl : 1.05s CPU 1.11s WALL ( 1074 calls) add_vuspsi : 0.46s CPU 0.43s WALL ( 1074 calls) General routines calbec : 0.98s CPU 0.87s WALL ( 1394 calls) fft : 0.08s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 11.65s CPU 12.34s WALL ( 171968 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 4.86s CPU 5.31s WALL ( 172299 calls) PWSCF : 24.31s CPU 30.06s WALL This run was terminated on: 17:32:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=