Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:23 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 31 31 9 1708 1708 266 Max 32 32 10 1720 1720 269 Sum 1149 1149 337 61749 61749 9607 bravais-lattice index = 14 lattice parameter (alat) = 7.1054 a.u. unit-cell volume = 1295.0166 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.105370 celldm(2)= 1.441489 celldm(3)= 2.526596 celldm(4)= 0.132256 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.441489 0.000000 ) a(3) = ( 0.000000 0.334158 2.504401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.693727 -0.092563 ) b(3) = ( 0.000000 0.000000 0.399297 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1330990), wk = 0.0166667 k( 3) = ( 0.0000000 0.1387454 -0.0185126), wk = 0.0166667 k( 4) = ( 0.0000000 0.1387454 0.1145864), wk = 0.0166667 k( 5) = ( 0.0000000 0.1387454 -0.1516116), wk = 0.0166667 k( 6) = ( 0.0000000 0.2774908 -0.0370252), wk = 0.0166667 k( 7) = ( 0.0000000 0.2774908 0.0960739), wk = 0.0166667 k( 8) = ( 0.0000000 0.2774908 -0.1701242), wk = 0.0166667 k( 9) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 -0.0000000 0.1330990), wk = 0.0333333 k( 11) = ( 0.1250000 0.1387454 -0.0185126), wk = 0.0333333 k( 12) = ( 0.1250000 0.1387454 0.1145864), wk = 0.0333333 k( 13) = ( 0.1250000 0.1387454 -0.1516116), wk = 0.0333333 k( 14) = ( 0.1250000 0.2774908 -0.0370252), wk = 0.0333333 k( 15) = ( 0.1250000 0.2774908 0.0960739), wk = 0.0333333 k( 16) = ( 0.1250000 0.2774908 -0.1701242), wk = 0.0333333 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 -0.0000000 0.1330990), wk = 0.0333333 k( 19) = ( 0.2500000 0.1387454 -0.0185126), wk = 0.0333333 k( 20) = ( 0.2500000 0.1387454 0.1145864), wk = 0.0333333 k( 21) = ( 0.2500000 0.1387454 -0.1516116), wk = 0.0333333 k( 22) = ( 0.2500000 0.2774908 -0.0370252), wk = 0.0333333 k( 23) = ( 0.2500000 0.2774908 0.0960739), wk = 0.0333333 k( 24) = ( 0.2500000 0.2774908 -0.1701242), wk = 0.0333333 k( 25) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 -0.0000000 0.1330990), wk = 0.0333333 k( 27) = ( 0.3750000 0.1387454 -0.0185126), wk = 0.0333333 k( 28) = ( 0.3750000 0.1387454 0.1145864), wk = 0.0333333 k( 29) = ( 0.3750000 0.1387454 -0.1516116), wk = 0.0333333 k( 30) = ( 0.3750000 0.2774908 -0.0370252), wk = 0.0333333 k( 31) = ( 0.3750000 0.2774908 0.0960739), wk = 0.0333333 k( 32) = ( 0.3750000 0.2774908 -0.1701242), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.1330990), wk = 0.0166667 k( 35) = ( -0.5000000 0.1387454 -0.0185126), wk = 0.0166667 k( 36) = ( -0.5000000 0.1387454 0.1145864), wk = 0.0166667 k( 37) = ( -0.5000000 0.1387454 -0.1516116), wk = 0.0166667 k( 38) = ( -0.5000000 0.2774908 -0.0370252), wk = 0.0166667 k( 39) = ( -0.5000000 0.2774908 0.0960739), wk = 0.0166667 k( 40) = ( -0.5000000 0.2774908 -0.1701242), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0166667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0166667 k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.1250000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.1250000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.1250000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0333333 k( 27) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0333333 k( 28) = ( 0.3750000 0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.3750000 0.2000000 -0.3333333), wk = 0.0333333 k( 30) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0333333 k( 31) = ( 0.3750000 0.4000000 0.3333333), wk = 0.0333333 k( 32) = ( 0.3750000 0.4000000 -0.3333333), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0166667 k( 35) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 36) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0166667 k( 37) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0166667 k( 38) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 39) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0166667 k( 40) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0166667 Dense grid: 61749 G-vectors FFT dimensions: ( 32, 48, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 440, 52) NL pseudopotentials 0.39 Mb ( 220, 116) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1720) G-vector shells 0.01 Mb ( 1654) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 440, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 116, 2, 52) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 43.99522, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -144.90568704 Ry Harris-Foulkes estimate = -145.04534016 Ry estimated scf accuracy < 0.22904370 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 19.0 secs total energy = -144.71757575 Ry Harris-Foulkes estimate = -145.12272234 Ry estimated scf accuracy < 1.27872095 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 4.8 total cpu time spent up to now is 26.2 secs total energy = -144.92231650 Ry Harris-Foulkes estimate = -145.04920023 Ry estimated scf accuracy < 0.58504838 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 31.3 secs total energy = -144.98252433 Ry Harris-Foulkes estimate = -144.99826345 Ry estimated scf accuracy < 0.04605696 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.7 total cpu time spent up to now is 35.9 secs total energy = -144.98669981 Ry Harris-Foulkes estimate = -144.98905443 Ry estimated scf accuracy < 0.00672675 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 5.1 total cpu time spent up to now is 42.7 secs total energy = -144.98873475 Ry Harris-Foulkes estimate = -144.98883535 Ry estimated scf accuracy < 0.00035556 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-07, avg # of iterations = 5.5 total cpu time spent up to now is 49.4 secs total energy = -144.98879135 Ry Harris-Foulkes estimate = -144.98882063 Ry estimated scf accuracy < 0.00008589 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.2 total cpu time spent up to now is 54.3 secs total energy = -144.98880645 Ry Harris-Foulkes estimate = -144.98881002 Ry estimated scf accuracy < 0.00000761 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 4.2 total cpu time spent up to now is 60.8 secs total energy = -144.98880922 Ry Harris-Foulkes estimate = -144.98881084 Ry estimated scf accuracy < 0.00000550 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -144.98880961 Ry Harris-Foulkes estimate = -144.98880980 Ry estimated scf accuracy < 0.00000078 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 70.9 secs total energy = -144.98880983 Ry Harris-Foulkes estimate = -144.98880984 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.2 total cpu time spent up to now is 75.4 secs total energy = -144.98880983 Ry Harris-Foulkes estimate = -144.98880983 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.9 total cpu time spent up to now is 79.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7699 PWs) bands (ev): -8.2936 -8.2936 -7.8998 -7.8998 -6.6718 -6.6718 -5.6941 -5.6941 -4.7907 -4.7907 -4.3878 -4.3878 0.6546 0.6546 0.7155 0.7155 1.9160 1.9160 2.0061 2.0061 2.3103 2.3103 3.4335 3.4335 3.4855 3.4855 3.7187 3.7187 4.4563 4.4563 4.9130 4.9130 5.4717 5.4717 5.4985 5.4985 5.7836 5.7836 6.1799 6.1799 6.7338 6.7338 6.9870 6.9870 7.0978 7.0978 7.2843 7.2843 8.7760 8.7760 8.8695 8.8695 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 0.7409 0.7409 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 0.1331 ( 7691 PWs) bands (ev): -8.2341 -8.2341 -7.9888 -7.9888 -6.6306 -6.6306 -5.7107 -5.7107 -4.7082 -4.7082 -4.4639 -4.4639 0.5986 0.5986 0.8263 0.8263 1.3884 1.3884 2.0195 2.0195 3.0875 3.0875 3.4753 3.4753 3.5220 3.5220 3.6951 3.6951 4.5244 4.5244 4.6057 4.6057 4.9794 4.9794 5.6851 5.6851 5.9888 5.9888 6.2637 6.2637 6.5584 6.5584 6.8077 6.8077 6.9308 6.9308 7.4485 7.4485 8.8314 8.8314 8.9095 8.9095 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1387-0.0185 ( 7703 PWs) bands (ev): -8.1601 -8.1601 -7.8071 -7.8071 -6.5985 -6.5985 -5.8487 -5.8487 -5.0448 -5.0448 -4.7631 -4.7631 1.2027 1.2027 1.4173 1.4173 1.8017 1.8017 2.2765 2.2765 2.6991 2.6991 3.3631 3.3631 3.5545 3.5545 3.7470 3.7470 4.4339 4.4339 4.5889 4.5889 4.7610 4.7610 5.4427 5.4427 5.8279 5.8279 6.3313 6.3313 6.6163 6.6163 6.9144 6.9144 6.9967 6.9967 7.4251 7.4251 8.0853 8.0853 8.7278 8.7282 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1387 0.1146 ( 7698 PWs) bands (ev): -8.1252 -8.1252 -7.8560 -7.8560 -6.5963 -6.5963 -5.8108 -5.8108 -5.1149 -5.1149 -4.7086 -4.7086 1.0342 1.0342 1.5438 1.5438 1.5605 1.5605 2.4612 2.4612 2.8405 2.8405 3.4438 3.4438 3.5319 3.5319 3.7362 3.7362 4.5062 4.5062 4.6146 4.6146 5.0356 5.0356 5.4907 5.4907 5.5994 5.5994 6.1343 6.1343 6.2424 6.2424 6.7712 6.7712 7.0376 7.0376 7.4684 7.4684 8.0795 8.0795 8.7434 8.7434 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 0.1542 0.1542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1387-0.1516 ( 7716 PWs) bands (ev): -8.0904 -8.0904 -7.9037 -7.9037 -6.5744 -6.5744 -5.8383 -5.8383 -4.9787 -4.9787 -4.8328 -4.8328 1.2329 1.2329 1.3627 1.3627 1.4819 1.4819 2.3946 2.3946 3.0288 3.0288 3.5443 3.5443 3.6825 3.6825 3.7349 3.7349 4.3217 4.3217 4.5245 4.5245 4.6991 4.6991 5.4317 5.4317 5.6898 5.6898 6.3134 6.3134 6.5775 6.5775 6.6971 6.6971 6.8765 6.8765 7.4841 7.4841 8.1742 8.1742 8.7332 8.7332 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 0.9769 0.9769 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775-0.0370 ( 7709 PWs) bands (ev): -7.8382 -7.8382 -7.6617 -7.6617 -6.5656 -6.5656 -6.0703 -6.0703 -5.3967 -5.3967 -5.3303 -5.3303 1.7066 1.7066 2.1246 2.1246 2.7142 2.7142 2.9899 2.9899 3.1727 3.1727 3.4481 3.4481 3.7007 3.7007 3.7855 3.7855 3.9083 3.9083 4.3122 4.3122 4.5112 4.5112 4.9954 4.9954 6.0668 6.0668 6.2485 6.2485 6.4547 6.4547 6.5678 6.5678 6.6285 6.6285 7.0882 7.0882 7.4212 7.4212 7.5588 7.5588 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775 0.0961 ( 7717 PWs) bands (ev): -7.8364 -7.8364 -7.6578 -7.6578 -6.5623 -6.5623 -6.1165 -6.1165 -5.4563 -5.4563 -5.2189 -5.2189 1.4859 1.4859 2.0039 2.0039 2.7327 2.7327 3.0307 3.0307 3.4435 3.4435 3.5053 3.5053 3.6676 3.6676 3.7685 3.7685 4.1246 4.1246 4.5545 4.5545 4.7410 4.7410 5.1110 5.1110 5.5067 5.5067 5.8762 5.8762 6.2840 6.2840 6.4942 6.4942 6.6163 6.6163 7.0165 7.0165 7.3975 7.3975 7.5294 7.5294 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775-0.1701 ( 7698 PWs) bands (ev): -7.7865 -7.7865 -7.7146 -7.7146 -6.5949 -6.5949 -6.0405 -6.0405 -5.4574 -5.4574 -5.2573 -5.2573 1.4422 1.4422 2.2363 2.2363 2.5270 2.5270 2.9079 2.9079 3.5125 3.5125 3.6633 3.6633 3.7517 3.7517 3.8149 3.8149 4.0796 4.0796 4.3577 4.3577 4.6107 4.6107 5.0769 5.0769 5.5485 5.5485 6.0636 6.0636 6.3648 6.3648 6.4775 6.4775 6.6191 6.6191 6.9823 6.9823 7.2879 7.2879 7.5437 7.5437 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 7726 PWs) bands (ev): -8.2260 -8.2260 -7.8660 -7.8660 -6.6168 -6.6168 -5.6719 -5.6719 -4.7421 -4.7421 -4.3792 -4.3792 0.7244 0.7244 0.7380 0.7380 2.0275 2.0275 2.0465 2.0465 2.2454 2.2454 3.2537 3.2537 3.4026 3.4026 3.6395 3.6395 3.9540 3.9540 4.8078 4.8078 4.9449 4.9449 5.3704 5.3704 5.9271 5.9271 6.0643 6.0643 6.3615 6.3615 6.5540 6.5540 7.2509 7.2509 7.5815 7.5815 8.7160 8.7160 8.9779 8.9780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1331 ( 7719 PWs) bands (ev): -8.1755 -8.1755 -7.9393 -7.9393 -6.5849 -6.5849 -5.6855 -5.6855 -4.6738 -4.6738 -4.4421 -4.4421 0.6707 0.6707 0.8470 0.8470 1.4930 1.4930 2.1033 2.1033 2.9380 2.9380 3.1915 3.1915 3.4224 3.4224 3.5847 3.5847 3.9538 3.9538 4.7137 4.7137 4.9978 4.9978 5.2981 5.2981 5.5569 5.5569 6.1180 6.1180 6.4434 6.4434 6.6974 6.6974 7.1214 7.1214 7.8592 7.8592 8.5938 8.5938 8.8843 8.8843 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 0.9764 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1387-0.0185 ( 7716 PWs) bands (ev): -8.0949 -8.0949 -7.7727 -7.7727 -6.5438 -6.5438 -5.8087 -5.8087 -5.0082 -5.0082 -4.7507 -4.7507 1.2655 1.2655 1.4641 1.4641 1.8540 1.8540 2.3010 2.3010 2.6321 2.6321 3.2634 3.2634 3.3736 3.3736 3.6778 3.6778 3.9247 3.9247 4.5296 4.5296 4.6562 4.6562 5.2040 5.2040 5.6435 5.6435 6.0934 6.0934 6.2654 6.2654 6.5327 6.5327 7.3760 7.3760 7.5655 7.5655 8.1774 8.1774 8.7189 8.7189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1387 0.1146 ( 7716 PWs) bands (ev): -8.0656 -8.0656 -7.8125 -7.8125 -6.5437 -6.5437 -5.7772 -5.7772 -5.0683 -5.0683 -4.7046 -4.7046 1.1537 1.1537 1.5560 1.5560 1.6634 1.6634 2.4004 2.4004 2.8600 2.8600 3.1740 3.1740 3.3710 3.3710 3.6929 3.6929 4.0173 4.0173 4.5060 4.5060 4.7233 4.7233 5.0148 5.0148 5.7672 5.7672 5.9451 5.9451 6.2243 6.2243 6.4723 6.4723 7.3723 7.3723 7.8288 7.8288 8.1535 8.1535 8.7427 8.7427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1387-0.1516 ( 7725 PWs) bands (ev): -8.0367 -8.0367 -7.8515 -7.8515 -6.5257 -6.5257 -5.8010 -5.8010 -4.9522 -4.9522 -4.8091 -4.8091 1.3558 1.3558 1.4449 1.4449 1.5021 1.5021 2.3589 2.3589 3.0347 3.0347 3.2684 3.2684 3.3562 3.3562 3.6300 3.6300 4.0266 4.0266 4.4982 4.4982 4.7674 4.7674 4.9272 4.9272 5.4960 5.4960 5.9669 5.9669 6.2952 6.2952 6.7220 6.7220 7.2708 7.2708 7.8107 7.8107 8.1862 8.1862 8.6148 8.6148 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 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2775-0.0370 ( 7728 PWs) bands (ev): -7.7823 -7.7823 -7.6228 -7.6228 -6.4955 -6.4955 -6.0276 -6.0276 -5.3650 -5.3650 -5.3148 -5.3148 1.7659 1.7659 2.1818 2.1818 2.7428 2.7428 2.9526 2.9526 3.0786 3.0786 3.1965 3.1965 3.4112 3.4112 3.7979 3.7979 3.8468 3.8468 4.2576 4.2576 4.4148 4.4148 4.7006 4.7006 5.7760 5.7760 5.9433 5.9433 6.1462 6.1462 6.2390 6.2390 6.7549 6.7549 7.1601 7.1601 7.6218 7.6218 7.6608 7.6608 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 0.3770 0.3770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2775 0.0961 ( 7715 PWs) bands (ev): -7.7814 -7.7814 -7.6190 -7.6190 -6.4925 -6.4925 -6.0633 -6.0633 -5.4263 -5.4263 -5.2152 -5.2152 1.6114 1.6114 2.1243 2.1243 2.7284 2.7284 2.9886 2.9886 3.2285 3.2285 3.3294 3.3294 3.4923 3.4923 3.5771 3.5771 3.9004 3.9004 4.3790 4.3790 4.5329 4.5329 4.7570 4.7570 5.5928 5.5928 5.8060 5.8060 5.9488 5.9488 6.2286 6.2286 6.8025 6.8025 7.1585 7.1585 7.7704 7.7704 7.8299 7.8299 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 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2775-0.1701 ( 7718 PWs) bands (ev): -7.7410 -7.7410 -7.6646 -7.6646 -6.5215 -6.5215 -5.9991 -5.9991 -5.4270 -5.4270 -5.2467 -5.2467 1.5799 1.5799 2.3273 2.3273 2.5011 2.5011 2.9478 2.9478 3.2117 3.2117 3.3715 3.3715 3.5107 3.5107 3.7919 3.7919 3.8658 3.8658 4.3354 4.3354 4.4829 4.4829 4.6845 4.6845 5.4705 5.4705 5.8492 5.8492 6.0615 6.0615 6.3109 6.3109 6.8568 6.8568 7.0544 7.0544 7.6915 7.6915 7.7989 7.7989 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 7744 PWs) bands (ev): -8.0532 -8.0532 -7.7870 -7.7870 -6.4554 -6.4554 -5.6448 -5.6448 -4.6175 -4.6175 -4.3620 -4.3620 0.8008 0.8008 0.8882 0.8882 1.9312 1.9312 2.0656 2.0656 2.3798 2.3798 2.7508 2.7508 3.1890 3.1890 3.3482 3.3482 3.6289 3.6289 4.2082 4.2082 4.3804 4.3804 4.9012 4.9012 5.5509 5.5509 5.7095 5.7095 6.0233 6.0233 6.1566 6.1566 7.7343 7.7343 8.0177 8.0177 8.6607 8.6607 8.8241 8.8241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1331 ( 7741 PWs) bands (ev): -8.0258 -8.0258 -7.8231 -7.8231 -6.4432 -6.4432 -5.6509 -5.6509 -4.5851 -4.5851 -4.3915 -4.3915 0.8354 0.8354 0.8903 0.8903 1.7465 1.7465 2.2493 2.2493 2.3479 2.3479 2.8182 2.8182 3.1240 3.1240 3.2807 3.2807 3.5078 3.5078 4.4203 4.4203 4.5158 4.5158 4.8744 4.8744 5.2579 5.2579 5.5813 5.5813 6.1004 6.1004 6.5339 6.5339 7.6583 7.6583 8.2106 8.2106 8.5678 8.5678 8.7001 8.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1387-0.0185 ( 7725 PWs) bands (ev): -7.9295 -7.9295 -7.6917 -7.6917 -6.3848 -6.3848 -5.7280 -5.7280 -4.9206 -4.9206 -4.7229 -4.7229 1.3993 1.3993 1.5722 1.5722 1.8451 1.8451 2.2921 2.2921 2.4156 2.4156 2.9613 2.9613 3.1216 3.1216 3.2915 3.2915 3.5995 3.5995 4.0867 4.0867 4.3078 4.3078 4.7516 4.7516 5.2844 5.2844 5.6400 5.6400 5.8638 5.8638 6.1635 6.1635 7.7819 7.7819 8.0257 8.0257 8.2433 8.2433 8.8276 8.8276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1387 0.1146 ( 7735 PWs) bands (ev): -7.9142 -7.9142 -7.7104 -7.7104 -6.3877 -6.3877 -5.7128 -5.7128 -4.9501 -4.9501 -4.7012 -4.7012 1.4341 1.4341 1.5587 1.5587 1.9552 1.9552 2.1055 2.1055 2.5379 2.5379 2.8317 2.8317 3.0814 3.0814 3.3219 3.3219 3.7318 3.7318 3.8653 3.8653 4.3070 4.3070 4.7455 4.7455 5.3648 5.3648 5.6339 5.6339 5.9693 5.9693 6.3246 6.3246 7.7391 7.7391 8.1764 8.1764 8.2777 8.2777 8.8645 8.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1387-0.1516 ( 7745 PWs) bands (ev): -7.8993 -7.8993 -7.7295 -7.7295 -6.3793 -6.3793 -5.7254 -5.7254 -4.8905 -4.8905 -4.7530 -4.7530 1.4944 1.4944 1.5819 1.5819 1.7641 1.7641 2.1107 2.1107 2.7169 2.7169 2.8006 2.8006 2.9831 2.9831 3.3567 3.3567 3.6751 3.6751 3.9764 3.9764 4.4710 4.4710 4.8538 4.8538 5.1406 5.1406 5.3397 5.3397 6.0462 6.0462 6.4558 6.4558 7.7852 7.7852 8.0292 8.0292 8.3369 8.3369 8.7757 8.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2775-0.0370 ( 7731 PWs) bands (ev): -7.6438 -7.6438 -7.5284 -7.5284 -6.3021 -6.3021 -5.9126 -5.9126 -5.3050 -5.3050 -5.2823 -5.2823 1.7842 1.7842 2.1557 2.1557 2.5123 2.5123 2.6123 2.6123 2.9815 2.9815 3.0873 3.0873 3.1840 3.1840 3.5071 3.5071 3.7588 3.7588 3.9730 3.9730 4.1119 4.1119 4.4454 4.4454 5.1431 5.1431 5.5123 5.5123 5.6641 5.6641 5.9379 5.9379 6.9815 6.9815 7.1544 7.1544 7.8709 7.8710 8.2354 8.2354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2775 0.0961 ( 7737 PWs) bands (ev): -7.6445 -7.6445 -7.5257 -7.5257 -6.2998 -6.2998 -5.9253 -5.9253 -5.3593 -5.3593 -5.2176 -5.2176 1.8307 1.8307 2.2488 2.2488 2.4024 2.4024 2.7665 2.7665 2.8574 2.8574 3.0608 3.0608 3.2485 3.2485 3.3684 3.3684 3.5399 3.5399 3.8499 3.8499 4.1663 4.1663 4.5371 4.5371 5.2769 5.2769 5.6658 5.6658 5.7911 5.7911 5.9285 5.9285 6.9014 6.9014 7.2627 7.2627 7.9880 7.9880 8.2035 8.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2775-0.1701 ( 7727 PWs) bands (ev): -7.6254 -7.6254 -7.5465 -7.5465 -6.3183 -6.3183 -5.8912 -5.8912 -5.3567 -5.3567 -5.2346 -5.2346 1.8425 1.8425 2.2000 2.2000 2.4190 2.4190 2.6829 2.6829 2.9414 2.9414 3.1010 3.1010 3.2161 3.2161 3.3888 3.3888 3.4805 3.4805 4.0511 4.0511 4.1275 4.1275 4.4958 4.4958 5.2383 5.2383 5.5002 5.5002 5.8567 5.8567 5.9837 5.9837 6.9671 6.9671 7.1674 7.1674 8.0524 8.0524 8.2484 8.2485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 7758 PWs) bands (ev): -7.8580 -7.8580 -7.7207 -7.7207 -6.2039 -6.2039 -5.7087 -5.7087 -4.4752 -4.4752 -4.3532 -4.3532 0.9117 0.9117 1.0339 1.0339 1.6082 1.6082 1.7866 1.7866 2.3956 2.3956 2.6756 2.6756 2.9214 2.9214 3.0452 3.0452 3.6936 3.6936 3.8200 3.8200 4.1779 4.1779 4.4114 4.4114 4.8874 4.8874 4.9732 4.9732 6.1935 6.1935 6.2405 6.2405 8.2543 8.2543 8.5312 8.5312 8.6120 8.6120 8.6825 8.6825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1331 ( 7759 PWs) bands (ev): -7.8520 -7.8520 -7.7271 -7.7271 -6.2038 -6.2038 -5.7090 -5.7090 -4.4732 -4.4732 -4.3546 -4.3546 0.9227 0.9227 1.0253 1.0253 1.7112 1.7112 1.7722 1.7722 2.2850 2.2850 2.5637 2.5637 2.9296 2.9296 3.1980 3.1980 3.5753 3.5753 3.8757 3.8757 4.1458 4.1458 4.3371 4.3371 4.8763 4.8763 5.3498 5.3498 5.7986 5.7986 6.4146 6.4146 8.2546 8.2546 8.5860 8.5860 8.6431 8.6431 8.7352 8.7352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1387-0.0185 ( 7755 PWs) bands (ev): -7.7445 -7.7445 -7.6219 -7.6219 -6.1422 -6.1422 -5.7208 -5.7208 -4.8217 -4.8217 -4.7042 -4.7042 1.5291 1.5291 1.6184 1.6184 1.6764 1.6764 2.0760 2.0760 2.1951 2.1951 2.4658 2.4658 2.9554 2.9554 3.1746 3.1746 3.6308 3.6308 3.7521 3.7521 4.1521 4.1521 4.3593 4.3593 4.7002 4.7002 5.1010 5.1010 6.0331 6.0331 6.1942 6.1942 8.0547 8.0547 8.2596 8.2596 8.5945 8.5945 8.9090 8.9090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1387 0.1146 ( 7754 PWs) bands (ev): -7.7419 -7.7419 -7.6245 -7.6245 -6.1439 -6.1439 -5.7187 -5.7187 -4.8189 -4.8189 -4.7079 -4.7079 1.4941 1.4941 1.6512 1.6512 1.7975 1.7975 1.8393 1.8393 2.4245 2.4245 2.5404 2.5404 2.7469 2.7469 3.1343 3.1343 3.6136 3.6136 3.7565 3.7565 4.0286 4.0286 4.5007 4.5007 4.8121 4.8121 5.2789 5.2789 5.7006 5.7006 6.2490 6.2490 8.1260 8.1260 8.2180 8.2180 8.6190 8.6190 8.9051 8.9051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1387-0.1516 ( 7756 PWs) bands (ev): -7.7386 -7.7386 -7.6281 -7.6281 -6.1432 -6.1432 -5.7203 -5.7203 -4.8137 -4.8137 -4.7115 -4.7115 1.4768 1.4768 1.6517 1.6517 1.8473 1.8473 1.9436 1.9436 2.2548 2.2548 2.4536 2.4536 2.7680 2.7680 3.2694 3.2694 3.6224 3.6224 3.7673 3.7673 3.9096 3.9096 4.4906 4.4906 4.8718 4.8718 5.3648 5.3648 5.6115 5.6115 6.2776 6.2776 8.1505 8.1505 8.2569 8.2569 8.6766 8.6766 8.9334 8.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2775-0.0370 ( 7727 PWs) bands (ev): -7.4972 -7.4972 -7.4379 -7.4379 -6.0395 -6.0395 -5.7881 -5.7881 -5.2991 -5.2991 -5.2521 -5.2521 1.5782 1.5782 1.8392 1.8392 2.2020 2.2020 2.3190 2.3190 2.8506 2.8506 2.8884 2.8884 3.1978 3.1978 3.3704 3.3704 3.6663 3.6663 3.7978 3.7978 3.9827 3.9827 4.2416 4.2416 4.8123 4.8123 5.1250 5.1250 5.6562 5.6562 5.9038 5.9038 7.1143 7.1143 7.2521 7.2521 7.9760 7.9760 8.5988 8.5988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2775 0.0961 ( 7725 PWs) bands (ev): -7.4979 -7.4979 -7.4370 -7.4370 -6.0384 -6.0384 -5.7874 -5.7874 -5.3109 -5.3109 -5.2428 -5.2428 1.5325 1.5325 1.7331 1.7331 2.3665 2.3665 2.5035 2.5035 2.8601 2.8601 2.9503 2.9503 3.1906 3.1906 3.2969 3.2969 3.4497 3.4497 3.5481 3.5481 4.1197 4.1197 4.2433 4.2433 4.9452 4.9452 5.2650 5.2650 5.6229 5.6229 5.7941 5.7941 7.0030 7.0030 7.3695 7.3695 7.9727 7.9727 8.6143 8.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2775-0.1701 ( 7734 PWs) bands (ev): -7.4950 -7.4950 -7.4398 -7.4398 -6.0438 -6.0438 -5.7821 -5.7821 -5.2986 -5.2986 -5.2550 -5.2550 1.5250 1.5250 1.7762 1.7762 2.4271 2.4271 2.4671 2.4671 2.7710 2.7710 2.8987 2.8987 3.1237 3.1237 3.3460 3.3460 3.4033 3.4033 3.6950 3.6950 4.0746 4.0746 4.2996 4.2996 4.9681 4.9681 5.3692 5.3692 5.4702 5.4702 5.7923 5.7923 7.0382 7.0382 7.3182 7.3182 8.0284 8.0284 8.5987 8.5987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7748 PWs) bands (ev): -7.7338 -7.7338 -7.7338 -7.7338 -5.9186 -5.9186 -5.9186 -5.9186 -4.3805 -4.3805 -4.3805 -4.3805 1.0422 1.0422 1.0422 1.0422 1.5326 1.5326 1.5326 1.5326 2.3312 2.3312 2.3312 2.3312 3.1963 3.1963 3.1963 3.1963 3.5956 3.5956 3.5956 3.5956 4.2017 4.2017 4.2017 4.2017 4.6574 4.6574 4.6574 4.6574 6.2968 6.2968 6.2968 6.2968 8.3892 8.3892 8.3892 8.3892 9.0450 9.0450 9.0450 9.0450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1331 ( 7744 PWs) bands (ev): -7.7338 -7.7338 -7.7338 -7.7338 -5.9186 -5.9186 -5.9186 -5.9186 -4.3806 -4.3806 -4.3806 -4.3806 1.0232 1.0232 1.0248 1.0248 1.5700 1.5700 1.5724 1.5724 2.2809 2.2809 2.2841 2.2841 3.3088 3.3088 3.3243 3.3243 3.5906 3.5906 3.6346 3.6346 3.9323 3.9323 3.9375 3.9375 4.8920 4.8920 4.9353 4.9353 6.0891 6.0891 6.1189 6.1189 8.5197 8.5197 8.5263 8.5263 9.0623 9.0623 9.0685 9.0685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1387-0.0185 ( 7768 PWs) bands (ev): -7.6297 -7.6297 -7.6290 -7.6290 -5.8816 -5.8816 -5.8792 -5.8792 -4.7372 -4.7372 -4.7349 -4.7349 1.5662 1.5662 1.5710 1.5710 1.7989 1.7989 1.8026 1.8026 2.1144 2.1144 2.1237 2.1237 3.1051 3.1051 3.1440 3.1440 3.6030 3.6030 3.6289 3.6289 4.1257 4.1257 4.1631 4.1631 4.7142 4.7142 4.7384 4.7384 6.1837 6.1837 6.2425 6.2425 8.1843 8.1843 8.2234 8.2234 8.8244 8.8245 8.8418 8.8419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1387 0.1146 ( 7738 PWs) bands (ev): -7.6297 -7.6297 -7.6290 -7.6290 -5.8815 -5.8815 -5.8791 -5.8791 -4.7369 -4.7369 -4.7347 -4.7347 1.4716 1.4716 1.4891 1.4891 1.7399 1.7399 1.7542 1.7542 2.3507 2.3507 2.3510 2.3510 3.1770 3.1770 3.2565 3.2565 3.3300 3.3300 3.3514 3.3514 4.2755 4.2755 4.3353 4.3353 4.7476 4.7476 4.7936 4.7936 5.9501 5.9501 5.9764 5.9764 8.2090 8.2090 8.2360 8.2360 8.8865 8.8866 8.9205 8.9205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1387-0.1516 ( 7756 PWs) bands (ev): -7.6297 -7.6297 -7.6290 -7.6290 -5.8815 -5.8815 -5.8791 -5.8791 -4.7373 -4.7373 -4.7350 -4.7350 1.4979 1.4979 1.5127 1.5127 1.7913 1.7913 1.8078 1.8078 2.2517 2.2517 2.2664 2.2664 3.0876 3.0876 3.1578 3.1578 3.4429 3.4429 3.4504 3.4504 4.1335 4.1335 4.1645 4.1645 4.9689 4.9689 4.9870 4.9870 5.8927 5.8927 5.9563 5.9563 8.3577 8.3577 8.3978 8.3978 8.8460 8.8460 8.8749 8.8749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2775-0.0370 ( 7740 PWs) bands (ev): -7.4182 -7.4182 -7.4176 -7.4176 -5.8175 -5.8175 -5.8159 -5.8159 -5.2823 -5.2823 -5.2809 -5.2809 1.5457 1.5457 1.5535 1.5535 2.1553 2.1553 2.1560 2.1560 2.7241 2.7241 2.7497 2.7497 3.2399 3.2399 3.2803 3.2803 3.6697 3.6697 3.7044 3.7044 4.1160 4.1160 4.1555 4.1555 4.8565 4.8565 4.9031 4.9031 5.7872 5.7872 5.8388 5.8388 7.2264 7.2264 7.2459 7.2459 8.2673 8.2673 8.2893 8.2894 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 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 0.2775 0.0961 ( 7732 PWs) bands (ev): -7.4183 -7.4183 -7.4177 -7.4177 -5.8175 -5.8175 -5.8160 -5.8160 -5.2816 -5.2816 -5.2802 -5.2802 1.3912 1.3912 1.3978 1.3978 2.3548 2.3548 2.3594 2.3594 2.8104 2.8104 2.8316 2.8316 3.3223 3.3223 3.3458 3.3458 3.5608 3.5608 3.6271 3.6271 4.0409 4.0409 4.0652 4.0652 4.8829 4.8829 4.9135 4.9135 5.6436 5.6436 5.6760 5.6760 7.2085 7.2085 7.2200 7.2200 8.2470 8.2470 8.2657 8.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2775-0.1701 ( 7744 PWs) bands (ev): -7.4183 -7.4183 -7.4177 -7.4177 -5.8174 -5.8174 -5.8158 -5.8158 -5.2819 -5.2819 -5.2806 -5.2806 1.4107 1.4107 1.4188 1.4188 2.3713 2.3713 2.3847 2.3847 2.7926 2.7926 2.7956 2.7956 3.2512 3.2512 3.2891 3.2891 3.4893 3.4893 3.5178 3.5178 4.1588 4.1588 4.1738 4.1738 5.0094 5.0094 5.0444 5.0444 5.5326 5.5326 5.5758 5.5758 7.1973 7.1973 7.2096 7.2096 8.3525 8.3525 8.3808 8.3808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7480 ev ! total energy = -144.98880983 Ry Harris-Foulkes estimate = -144.98880983 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.13411205 Ry hartree contribution = 12.66687407 Ry xc contribution = -51.59294823 Ry ewald contribution = -125.19673443 Ry smearing contrib. (-TS) = -0.00011330 Ry convergence has been achieved in 13 iterations Writing output data file ZrSe3.save init_run : 2.50s CPU 2.58s WALL ( 1 calls) electrons : 75.50s CPU 76.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.15s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 67.24s CPU 68.31s WALL ( 14 calls) sum_band : 8.05s CPU 8.19s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.10s CPU 0.10s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 1160 calls) cegterg : 65.24s CPU 66.08s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.27s WALL ( 560 calls) addusdens : 0.08s CPU 0.07s WALL ( 14 calls) Called by *egterg: h_psi : 41.54s CPU 42.31s WALL ( 2542 calls) s_psi : 1.46s CPU 1.41s WALL ( 2542 calls) g_psi : 0.12s CPU 0.14s WALL ( 1942 calls) cdiaghg : 15.04s CPU 14.98s WALL ( 2462 calls) cegterg:over : 2.74s CPU 2.70s WALL ( 1942 calls) cegterg:upda : 2.60s CPU 2.80s WALL ( 1942 calls) cegterg:last : 0.65s CPU 0.73s WALL ( 560 calls) cdiaghg:chol : 0.83s CPU 0.89s WALL ( 2462 calls) cdiaghg:inve : 0.53s CPU 0.55s WALL ( 2462 calls) cdiaghg:para : 0.79s CPU 0.88s WALL ( 4924 calls) Called by h_psi: h_psi:vloc : 37.04s CPU 37.66s WALL ( 2542 calls) h_psi:vnl : 4.26s CPU 4.38s WALL ( 2542 calls) add_vuspsi : 1.60s CPU 1.76s WALL ( 2542 calls) General routines calbec : 3.40s CPU 3.36s WALL ( 3102 calls) fft : 0.05s CPU 0.07s WALL ( 268 calls) fftw : 41.09s CPU 41.79s WALL ( 390344 calls) Parallel routines fft_scatter : 16.70s CPU 16.99s WALL ( 390612 calls) PWSCF : 1m21.10s CPU 1m24.65s WALL This run was terminated on: 21:14:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=