Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:25 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 39 11 1858 968 154 Max 61 40 12 1862 983 156 Sum 2173 1417 421 66923 35149 5577 bravais-lattice index = 14 lattice parameter (alat) = 10.1387 a.u. unit-cell volume = 736.9408 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 10.138706 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mo 14.00 95.94000 Mo( 1.00) 12 Sym. Ops., with inversion, found (10 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 =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 66923 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35149 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 252, 76) NL pseudopotentials 0.32 Mb ( 126, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1861) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 252, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99208, renormalised to 64.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 1.7 total cpu time spent up to now is 14.1 secs total energy = -577.64465551 Ry Harris-Foulkes estimate = -578.04913462 Ry estimated scf accuracy < 0.53546991 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-04, avg # of iterations = 5.0 total cpu time spent up to now is 23.8 secs total energy = -577.00622158 Ry Harris-Foulkes estimate = -578.66948048 Ry estimated scf accuracy < 6.80797051 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-04, avg # of iterations = 6.2 total cpu time spent up to now is 34.2 secs total energy = -577.91397036 Ry Harris-Foulkes estimate = -577.93886547 Ry estimated scf accuracy < 0.11098439 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.6 total cpu time spent up to now is 39.3 secs total energy = -577.91915032 Ry Harris-Foulkes estimate = -577.92271269 Ry estimated scf accuracy < 0.01233305 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 6.7 total cpu time spent up to now is 49.8 secs total energy = -577.92358660 Ry Harris-Foulkes estimate = -577.92486994 Ry estimated scf accuracy < 0.00448266 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 3.9 total cpu time spent up to now is 55.8 secs total energy = -577.92419972 Ry Harris-Foulkes estimate = -577.92420737 Ry estimated scf accuracy < 0.00001792 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 7.3 total cpu time spent up to now is 67.2 secs total energy = -577.92425409 Ry Harris-Foulkes estimate = -577.92425990 Ry estimated scf accuracy < 0.00003457 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 2.4 total cpu time spent up to now is 72.3 secs total energy = -577.92425337 Ry Harris-Foulkes estimate = -577.92425623 Ry estimated scf accuracy < 0.00000736 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.9 total cpu time spent up to now is 78.8 secs total energy = -577.92425497 Ry Harris-Foulkes estimate = -577.92425515 Ry estimated scf accuracy < 0.00000101 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.2 total cpu time spent up to now is 84.1 secs total energy = -577.92425498 Ry Harris-Foulkes estimate = -577.92425504 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 3.8 total cpu time spent up to now is 90.0 secs total energy = -577.92425501 Ry Harris-Foulkes estimate = -577.92425502 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-11, avg # of iterations = 4.7 total cpu time spent up to now is 97.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -45.3428 -45.3428 -45.0672 -45.0672 -45.0672 -45.0672 -45.0672 -45.0672 -21.3639 -21.3639 -21.1416 -21.1416 -21.1416 -21.1416 -20.6618 -20.6618 -18.9531 -18.9531 -18.8083 -18.8083 -18.8083 -18.8083 -18.7247 -18.7247 -18.1813 -18.1813 -18.1813 -18.1813 -17.9061 -17.9061 -17.9061 -17.9061 9.0457 9.0457 10.1180 10.1180 11.5041 11.5041 11.5166 11.5166 11.5166 11.5166 12.5930 12.5930 12.6234 12.6234 12.6234 12.6234 12.9371 12.9371 12.9371 12.9371 14.8232 14.8232 14.8232 14.8232 15.6724 15.6724 15.7252 15.7252 15.7252 15.7252 16.1061 16.1061 16.1061 16.1061 16.2302 16.2302 16.6938 16.6938 16.6938 16.6938 17.1439 17.1439 17.1440 17.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4423 PWs) bands (ev): -45.3292 -45.3292 -45.0806 -45.0806 -45.0668 -45.0668 -45.0668 -45.0668 -21.3291 -21.3291 -21.1372 -21.1372 -21.1197 -21.1197 -20.6778 -20.6778 -18.9460 -18.9460 -18.8040 -18.8040 -18.7691 -18.7691 -18.7170 -18.7170 -18.2186 -18.2186 -18.1857 -18.1857 -17.9810 -17.9810 -17.9172 -17.9172 9.3528 9.3528 10.3504 10.3504 11.6108 11.6108 11.6668 11.6668 11.6806 11.6806 12.3998 12.3998 12.6893 12.6893 12.7025 12.7025 13.0639 13.0639 13.0640 13.0640 14.7857 14.7857 14.7966 14.7966 15.2047 15.2047 15.3883 15.3883 15.3997 15.3997 16.1491 16.1491 16.1532 16.1532 16.2663 16.2663 16.6447 16.6447 16.6522 16.6522 17.1247 17.1247 17.2901 17.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1151 0.1151 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4419 PWs) bands (ev): -45.2969 -45.2969 -45.1145 -45.1145 -45.0667 -45.0667 -45.0667 -45.0667 -21.2672 -21.2672 -21.1288 -21.1288 -21.0502 -21.0502 -20.7267 -20.7267 -18.9465 -18.9465 -18.8024 -18.8024 -18.6605 -18.6605 -18.6499 -18.6499 -18.3287 -18.3287 -18.2013 -18.2013 -18.1573 -18.1573 -17.9347 -17.9347 10.1104 10.1104 10.8684 10.8684 11.7414 11.7414 12.0078 12.0078 12.0362 12.0362 12.2131 12.2131 12.9446 12.9446 12.9503 12.9503 13.4351 13.4351 13.4444 13.4444 14.2336 14.2336 14.5003 14.5003 14.5353 14.5353 14.7974 14.7974 14.8321 14.8321 15.5947 15.5947 16.2844 16.2844 16.3352 16.3352 16.6225 16.6225 16.6381 16.6381 16.8745 16.8745 17.0473 17.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4398 PWs) bands (ev): -45.2746 -45.2746 -45.1371 -45.1371 -45.0666 -45.0666 -45.0666 -45.0666 -21.2422 -21.2422 -21.1245 -21.1245 -20.9887 -20.9887 -20.7708 -20.7708 -18.9538 -18.9538 -18.8041 -18.8041 -18.5585 -18.5585 -18.5432 -18.5432 -18.4487 -18.4487 -18.3117 -18.3117 -18.1920 -18.1920 -17.9413 -17.9413 10.5392 10.5392 11.4093 11.4093 11.6033 11.6033 12.1856 12.1856 12.2229 12.2229 12.2405 12.2405 13.1947 13.1947 13.2097 13.2097 13.8454 13.8454 13.8892 13.8892 13.9400 13.9400 14.0866 14.0866 14.0936 14.0936 14.3959 14.3959 14.4340 14.4340 14.5555 14.5555 16.7075 16.7075 16.7137 16.7137 16.7995 16.7995 16.8547 16.8548 16.8604 16.8604 16.8824 16.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4423 PWs) bands (ev): -45.3292 -45.3292 -45.0806 -45.0806 -45.0668 -45.0668 -45.0668 -45.0668 -21.3291 -21.3291 -21.1372 -21.1372 -21.1197 -21.1197 -20.6778 -20.6778 -18.9460 -18.9460 -18.8040 -18.8040 -18.7691 -18.7691 -18.7170 -18.7170 -18.2186 -18.2186 -18.1857 -18.1857 -17.9810 -17.9810 -17.9172 -17.9172 9.3528 9.3528 10.3504 10.3504 11.6108 11.6108 11.6668 11.6668 11.6806 11.6806 12.3998 12.3998 12.6893 12.6893 12.7025 12.7025 13.0639 13.0639 13.0640 13.0640 14.7857 14.7857 14.7966 14.7966 15.2047 15.2047 15.3883 15.3883 15.3997 15.3997 16.1491 16.1491 16.1532 16.1532 16.2663 16.2663 16.6447 16.6447 16.6522 16.6522 17.1247 17.1247 17.2902 17.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1151 0.1151 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4428 PWs) bands (ev): -45.3244 -45.3244 -45.0858 -45.0858 -45.0668 -45.0668 -45.0668 -45.0668 -21.3161 -21.3161 -21.1367 -21.1367 -21.1128 -21.1128 -20.6834 -20.6834 -18.9400 -18.9400 -18.7863 -18.7863 -18.7794 -18.7794 -18.7128 -18.7128 -18.2147 -18.2147 -18.2039 -18.2039 -17.9705 -17.9705 -17.9547 -17.9547 9.4575 9.4575 10.4401 10.4401 11.5621 11.5621 11.7663 11.7663 11.7683 11.7683 12.3220 12.3220 12.7763 12.7763 12.7930 12.7930 13.0256 13.0256 13.1486 13.1486 14.6670 14.6670 14.7859 14.7859 15.0256 15.0256 15.3545 15.3545 15.3777 15.3777 16.0306 16.0306 16.0530 16.0530 16.1613 16.1613 16.6114 16.6114 16.7022 16.7022 17.2599 17.2599 17.3037 17.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6094 0.6094 0.2202 0.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4417 PWs) bands (ev): -45.2969 -45.2969 -45.1144 -45.1144 -45.0667 -45.0667 -45.0666 -45.0666 -21.2595 -21.2595 -21.1302 -21.1302 -21.0605 -21.0605 -20.7231 -20.7231 -18.9337 -18.9337 -18.7838 -18.7838 -18.7252 -18.7252 -18.6415 -18.6415 -18.3043 -18.3043 -18.2153 -18.2153 -18.1016 -18.1016 -17.9755 -17.9755 10.0931 10.0931 10.9075 10.9075 11.7164 11.7164 11.8821 11.8821 12.1095 12.1095 12.3045 12.3045 12.9778 12.9778 13.0062 13.0062 13.2128 13.2128 13.5060 13.5060 14.3851 14.3851 14.4409 14.4409 14.5274 14.5274 14.7261 14.7261 14.9631 14.9631 15.8390 15.8390 15.9267 15.9267 15.9855 15.9855 16.4384 16.4384 16.5598 16.5598 16.7707 16.7707 17.3300 17.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4400 PWs) bands (ev): -45.2656 -45.2656 -45.1463 -45.1463 -45.0667 -45.0667 -45.0666 -45.0666 -21.2222 -21.2222 -21.1238 -21.1238 -20.9842 -20.9842 -20.7811 -20.7811 -18.9464 -18.9464 -18.7831 -18.7831 -18.6299 -18.6299 -18.5001 -18.5001 -18.4421 -18.4421 -18.2830 -18.2830 -18.2061 -18.2061 -17.9862 -17.9862 10.7636 10.7636 11.4096 11.4096 11.7666 11.7666 12.1175 12.1175 12.3766 12.3766 12.4241 12.4241 13.1930 13.1930 13.2391 13.2391 13.4470 13.4470 13.8418 13.8418 13.9562 13.9562 14.0646 14.0646 14.2472 14.2472 14.3593 14.3593 14.4771 14.4771 14.5034 14.5034 15.9743 15.9743 16.0875 16.0875 16.3742 16.3742 16.7246 16.7246 16.9592 16.9592 17.2696 17.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4390 PWs) bands (ev): -45.2747 -45.2747 -45.1369 -45.1369 -45.0665 -45.0665 -45.0665 -45.0665 -21.2321 -21.2321 -21.1240 -21.1240 -21.0078 -21.0078 -20.7629 -20.7629 -18.9463 -18.9463 -18.7818 -18.7818 -18.6673 -18.6673 -18.5360 -18.5360 -18.3994 -18.3994 -18.2452 -18.2452 -18.1968 -18.1968 -17.9797 -17.9797 10.5989 10.5989 11.2366 11.2366 11.7502 11.7502 12.1576 12.1576 12.2571 12.2571 12.2968 12.2968 13.0488 13.0488 13.2739 13.2739 13.5282 13.5282 13.7375 13.7375 13.8083 13.8083 14.1667 14.1667 14.2870 14.2870 14.4603 14.4603 14.7869 14.7869 14.8879 14.8879 15.9531 15.9531 16.0900 16.0900 16.2442 16.2442 16.6506 16.6506 16.9707 16.9707 17.4333 17.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4395 PWs) bands (ev): -45.3087 -45.3087 -45.1018 -45.1018 -45.0667 -45.0667 -45.0664 -45.0664 -21.2833 -21.2833 -21.1311 -21.1311 -21.0833 -21.0833 -20.7057 -20.7057 -18.9404 -18.9404 -18.7883 -18.7883 -18.7430 -18.7430 -18.6673 -18.6673 -18.2757 -18.2757 -18.1999 -18.1999 -18.0685 -18.0685 -17.9500 -17.9500 9.8273 9.8273 10.7020 10.7020 11.7072 11.7072 11.8833 11.8833 11.9405 11.9405 12.1714 12.1714 12.8612 12.8612 12.8782 12.8782 13.1937 13.1937 13.3691 13.3691 14.3606 14.3606 14.7885 14.7885 14.8341 14.8341 14.9532 14.9532 15.1284 15.1284 15.8551 15.8551 16.0317 16.0317 16.3105 16.3105 16.4442 16.4442 16.5592 16.5592 16.6736 16.6736 17.2046 17.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4419 PWs) bands (ev): -45.2969 -45.2969 -45.1145 -45.1145 -45.0667 -45.0667 -45.0667 -45.0667 -21.2672 -21.2672 -21.1288 -21.1288 -21.0502 -21.0502 -20.7267 -20.7267 -18.9465 -18.9465 -18.8024 -18.8024 -18.6605 -18.6605 -18.6499 -18.6499 -18.3287 -18.3287 -18.2013 -18.2013 -18.1573 -18.1573 -17.9347 -17.9347 10.1104 10.1104 10.8684 10.8684 11.7414 11.7414 12.0078 12.0078 12.0362 12.0362 12.2131 12.2131 12.9446 12.9446 12.9503 12.9503 13.4351 13.4351 13.4444 13.4444 14.2336 14.2336 14.5003 14.5003 14.5353 14.5353 14.7974 14.7974 14.8321 14.8321 15.5947 15.5947 16.2843 16.2843 16.3352 16.3352 16.6225 16.6225 16.6381 16.6381 16.8745 16.8745 17.0473 17.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4417 PWs) bands (ev): -45.2969 -45.2969 -45.1144 -45.1144 -45.0667 -45.0667 -45.0666 -45.0666 -21.2595 -21.2595 -21.1302 -21.1302 -21.0605 -21.0605 -20.7231 -20.7231 -18.9337 -18.9337 -18.7838 -18.7838 -18.7252 -18.7252 -18.6415 -18.6415 -18.3043 -18.3043 -18.2153 -18.2153 -18.1016 -18.1016 -17.9755 -17.9755 10.0931 10.0931 10.9075 10.9075 11.7164 11.7164 11.8821 11.8821 12.1095 12.1095 12.3045 12.3045 12.9778 12.9778 13.0062 13.0062 13.2128 13.2128 13.5060 13.5060 14.3851 14.3851 14.4409 14.4409 14.5274 14.5274 14.7261 14.7261 14.9631 14.9631 15.8390 15.8390 15.9267 15.9267 15.9855 15.9855 16.4384 16.4384 16.5598 16.5598 16.7707 16.7707 17.3300 17.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4368 PWs) bands (ev): -45.2747 -45.2747 -45.1370 -45.1370 -45.0661 -45.0661 -45.0661 -45.0661 -21.2181 -21.2181 -21.1326 -21.1326 -21.0215 -21.0215 -20.7548 -20.7548 -18.9033 -18.9033 -18.7994 -18.7994 -18.6867 -18.6867 -18.6112 -18.6112 -18.3251 -18.3251 -18.2787 -18.2787 -18.0866 -18.0866 -18.0606 -18.0606 10.5296 10.5296 11.3303 11.3303 11.5911 11.5911 12.1946 12.1946 12.3670 12.3670 12.3769 12.3769 13.0087 13.0087 13.4142 13.4142 13.4243 13.4243 13.6609 13.6609 13.9576 13.9576 13.9794 13.9794 14.4066 14.4066 14.5363 14.5363 14.5407 14.5407 15.5686 15.5686 15.6066 15.6066 15.6406 15.6406 16.3464 16.3464 16.5897 16.5897 16.8546 16.8546 17.5359 17.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4389 PWs) bands (ev): -45.2406 -45.2406 -45.1718 -45.1718 -45.0665 -45.0665 -45.0664 -45.0664 -21.1831 -21.1831 -21.1323 -21.1323 -20.9488 -20.9488 -20.8166 -20.8166 -18.9167 -18.9167 -18.7737 -18.7737 -18.6379 -18.6379 -18.4969 -18.4969 -18.4493 -18.4493 -18.3005 -18.3005 -18.1797 -18.1797 -18.0697 -18.0697 11.2050 11.2050 11.7107 11.7107 11.8604 11.8604 12.1210 12.1210 12.5904 12.5904 12.7882 12.7882 12.9996 12.9996 13.2508 13.2508 13.4707 13.4707 13.7822 13.7822 13.8983 13.8983 13.9375 13.9375 14.1157 14.1157 14.3023 14.3023 14.4686 14.4686 14.4892 14.4892 15.2987 15.2987 15.5164 15.5164 16.3663 16.3663 16.4676 16.4676 16.9614 16.9614 17.2101 17.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4412 PWs) bands (ev): -45.2408 -45.2408 -45.1719 -45.1719 -45.0667 -45.0667 -45.0667 -45.0667 -21.1904 -21.1904 -21.1242 -21.1242 -20.9439 -20.9439 -20.8224 -20.8224 -18.9429 -18.9429 -18.7463 -18.7463 -18.6346 -18.6346 -18.5177 -18.5177 -18.3905 -18.3905 -18.3065 -18.3065 -18.2396 -18.2396 -18.0468 -18.0468 11.2522 11.2522 11.7437 11.7437 11.8333 11.8333 12.2351 12.2351 12.4842 12.4842 12.7968 12.7968 13.2268 13.2268 13.2598 13.2598 13.4048 13.4048 13.4407 13.4407 13.7438 13.7438 13.8004 13.8004 13.8400 13.8400 14.3735 14.3735 14.5603 14.5603 14.8882 14.8882 15.2868 15.2868 15.9066 15.9066 16.0503 16.0503 16.1276 16.1276 17.3411 17.3411 17.6618 17.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4390 PWs) bands (ev): -45.2747 -45.2747 -45.1369 -45.1369 -45.0665 -45.0665 -45.0665 -45.0665 -21.2321 -21.2321 -21.1240 -21.1240 -21.0078 -21.0078 -20.7629 -20.7629 -18.9463 -18.9463 -18.7818 -18.7818 -18.6673 -18.6673 -18.5360 -18.5360 -18.3994 -18.3994 -18.2452 -18.2452 -18.1968 -18.1968 -17.9797 -17.9797 10.5989 10.5989 11.2366 11.2366 11.7502 11.7502 12.1576 12.1576 12.2571 12.2571 12.2968 12.2968 13.0488 13.0488 13.2739 13.2739 13.5282 13.5282 13.7375 13.7375 13.8083 13.8083 14.1667 14.1667 14.2870 14.2870 14.4603 14.4603 14.7869 14.7869 14.8879 14.8879 15.9531 15.9531 16.0900 16.0900 16.2442 16.2442 16.6506 16.6506 16.9707 16.9707 17.4332 17.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4398 PWs) bands (ev): -45.2746 -45.2746 -45.1371 -45.1371 -45.0666 -45.0666 -45.0666 -45.0666 -21.2422 -21.2422 -21.1245 -21.1245 -20.9887 -20.9887 -20.7708 -20.7708 -18.9538 -18.9538 -18.8041 -18.8041 -18.5585 -18.5585 -18.5432 -18.5432 -18.4487 -18.4487 -18.3117 -18.3117 -18.1920 -18.1920 -17.9413 -17.9413 10.5392 10.5392 11.4093 11.4093 11.6033 11.6033 12.1856 12.1856 12.2229 12.2229 12.2405 12.2405 13.1947 13.1947 13.2097 13.2097 13.8454 13.8454 13.8892 13.8892 13.9400 13.9400 14.0866 14.0866 14.0936 14.0936 14.3959 14.3959 14.4340 14.4340 14.5555 14.5555 16.7075 16.7075 16.7137 16.7137 16.7995 16.7995 16.8547 16.8547 16.8604 16.8604 16.8824 16.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4400 PWs) bands (ev): -45.2656 -45.2656 -45.1463 -45.1463 -45.0667 -45.0667 -45.0666 -45.0666 -21.2222 -21.2222 -21.1238 -21.1238 -20.9843 -20.9843 -20.7811 -20.7811 -18.9464 -18.9464 -18.7831 -18.7831 -18.6299 -18.6299 -18.5002 -18.5002 -18.4421 -18.4421 -18.2830 -18.2830 -18.2061 -18.2061 -17.9862 -17.9862 10.7636 10.7636 11.4096 11.4096 11.7666 11.7666 12.1175 12.1175 12.3766 12.3766 12.4241 12.4241 13.1930 13.1930 13.2391 13.2391 13.4470 13.4470 13.8418 13.8418 13.9562 13.9562 14.0646 14.0646 14.2472 14.2472 14.3593 14.3593 14.4771 14.4771 14.5034 14.5034 15.9743 15.9743 16.0875 16.0875 16.3742 16.3742 16.7246 16.7246 16.9592 16.9592 17.2696 17.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4389 PWs) bands (ev): -45.2406 -45.2406 -45.1718 -45.1718 -45.0665 -45.0665 -45.0664 -45.0664 -21.1831 -21.1831 -21.1323 -21.1323 -20.9488 -20.9488 -20.8166 -20.8166 -18.9167 -18.9167 -18.7737 -18.7737 -18.6379 -18.6379 -18.4969 -18.4969 -18.4493 -18.4493 -18.3005 -18.3005 -18.1797 -18.1797 -18.0697 -18.0697 11.2050 11.2050 11.7107 11.7107 11.8604 11.8604 12.1210 12.1210 12.5904 12.5904 12.7882 12.7882 12.9996 12.9996 13.2508 13.2508 13.4707 13.4707 13.7822 13.7822 13.8983 13.8983 13.9375 13.9375 14.1157 14.1157 14.3023 14.3023 14.4686 14.4686 14.4892 14.4892 15.2987 15.2987 15.5164 15.5164 16.3663 16.3663 16.4676 16.4676 16.9614 16.9614 17.2101 17.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4360 PWs) bands (ev): -45.2065 -45.2065 -45.2065 -45.2065 -45.0659 -45.0659 -45.0659 -45.0659 -21.1526 -21.1526 -21.1526 -21.1526 -20.8798 -20.8798 -20.8798 -20.8798 -18.8501 -18.8501 -18.8501 -18.8501 -18.5395 -18.5395 -18.5395 -18.5395 -18.4125 -18.4125 -18.4125 -18.4125 -18.1219 -18.1219 -18.1219 -18.1219 11.5240 11.5240 11.5240 11.5240 12.3429 12.3429 12.3429 12.3429 12.6753 12.6753 12.6753 12.6753 12.8838 12.8838 12.8838 12.8838 13.7956 13.7956 13.7956 13.7956 14.1283 14.1283 14.1283 14.1283 14.1901 14.1901 14.1901 14.1901 14.3387 14.3387 14.3387 14.3387 14.8997 14.8997 14.8997 14.8997 16.7965 16.7965 16.7965 16.7965 17.0289 17.0289 17.0289 17.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4417 PWs) bands (ev): -45.2969 -45.2969 -45.1144 -45.1144 -45.0667 -45.0667 -45.0666 -45.0666 -21.2595 -21.2595 -21.1302 -21.1302 -21.0605 -21.0605 -20.7231 -20.7231 -18.9337 -18.9337 -18.7838 -18.7838 -18.7252 -18.7252 -18.6415 -18.6415 -18.3043 -18.3043 -18.2153 -18.2153 -18.1016 -18.1016 -17.9755 -17.9755 10.0931 10.0931 10.9075 10.9075 11.7164 11.7164 11.8821 11.8821 12.1095 12.1095 12.3045 12.3045 12.9778 12.9778 13.0062 13.0062 13.2128 13.2128 13.5060 13.5060 14.3851 14.3851 14.4409 14.4409 14.5274 14.5274 14.7261 14.7261 14.9631 14.9631 15.8390 15.8390 15.9267 15.9267 15.9855 15.9855 16.4384 16.4384 16.5598 16.5598 16.7707 16.7707 17.3300 17.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 4395 PWs) bands (ev): -45.3087 -45.3087 -45.1018 -45.1018 -45.0667 -45.0667 -45.0664 -45.0664 -21.2833 -21.2833 -21.1311 -21.1311 -21.0833 -21.0833 -20.7057 -20.7057 -18.9404 -18.9404 -18.7883 -18.7883 -18.7430 -18.7430 -18.6673 -18.6673 -18.2757 -18.2757 -18.1999 -18.1999 -18.0685 -18.0685 -17.9500 -17.9500 9.8273 9.8273 10.7020 10.7020 11.7072 11.7072 11.8833 11.8833 11.9405 11.9405 12.1714 12.1714 12.8612 12.8612 12.8782 12.8782 13.1937 13.1937 13.3691 13.3691 14.3606 14.3606 14.7885 14.7885 14.8341 14.8341 14.9532 14.9532 15.1284 15.1284 15.8551 15.8551 16.0317 16.0317 16.3105 16.3105 16.4442 16.4442 16.5592 16.5592 16.6736 16.6736 17.2046 17.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4402 PWs) bands (ev): -45.2658 -45.2658 -45.1463 -45.1463 -45.0667 -45.0667 -45.0664 -45.0664 -21.2127 -21.2127 -21.1263 -21.1263 -20.9989 -20.9989 -20.7740 -20.7740 -18.9350 -18.9350 -18.7531 -18.7531 -18.7021 -18.7021 -18.5297 -18.5297 -18.4044 -18.4044 -18.2449 -18.2449 -18.1793 -18.1793 -18.0281 -18.0281 10.7846 10.7846 11.4226 11.4226 11.8180 11.8180 11.8761 11.8761 12.3877 12.3877 12.6819 12.6819 13.0612 13.0612 13.3071 13.3071 13.3302 13.3302 13.7507 13.7507 13.7761 13.7761 14.2036 14.2036 14.2309 14.2309 14.4025 14.4025 14.6826 14.6826 14.9791 14.9791 15.4797 15.4797 15.8122 15.8122 16.3223 16.3223 16.4565 16.4565 16.9655 16.9655 17.5005 17.5005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4408 PWs) bands (ev): -45.2407 -45.2407 -45.1718 -45.1718 -45.0667 -45.0667 -45.0666 -45.0666 -21.1899 -21.1899 -21.1250 -21.1250 -20.9435 -20.9435 -20.8225 -20.8225 -18.9445 -18.9445 -18.7388 -18.7388 -18.6382 -18.6382 -18.5213 -18.5213 -18.3977 -18.3977 -18.3005 -18.3005 -18.2344 -18.2344 -18.0495 -18.0495 11.2750 11.2750 11.7328 11.7328 11.8599 11.8599 12.1386 12.1386 12.4981 12.4981 12.8552 12.8552 13.1173 13.1173 13.2789 13.2789 13.2959 13.2959 13.5114 13.5114 13.5916 13.5916 14.0795 14.0795 14.1131 14.1131 14.2939 14.2939 14.5502 14.5502 14.7043 14.7043 15.2656 15.2656 15.7380 15.7380 16.1035 16.1035 16.3262 16.3262 17.2389 17.2389 17.6196 17.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4400 PWs) bands (ev): -45.2656 -45.2656 -45.1463 -45.1463 -45.0667 -45.0667 -45.0666 -45.0666 -21.2222 -21.2222 -21.1238 -21.1238 -20.9843 -20.9843 -20.7811 -20.7811 -18.9464 -18.9464 -18.7831 -18.7831 -18.6299 -18.6299 -18.5002 -18.5002 -18.4421 -18.4421 -18.2830 -18.2830 -18.2061 -18.2061 -17.9862 -17.9862 10.7636 10.7636 11.4096 11.4096 11.7666 11.7666 12.1175 12.1175 12.3766 12.3766 12.4241 12.4241 13.1930 13.1930 13.2391 13.2391 13.4470 13.4470 13.8418 13.8418 13.9562 13.9562 14.0646 14.0646 14.2472 14.2472 14.3593 14.3593 14.4771 14.4771 14.5034 14.5034 15.9743 15.9743 16.0875 16.0875 16.3742 16.3742 16.7246 16.7246 16.9592 16.9592 17.2696 17.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4390 PWs) bands (ev): -45.2747 -45.2747 -45.1369 -45.1369 -45.0665 -45.0665 -45.0665 -45.0665 -21.2321 -21.2321 -21.1240 -21.1240 -21.0078 -21.0078 -20.7629 -20.7629 -18.9463 -18.9463 -18.7818 -18.7818 -18.6673 -18.6673 -18.5360 -18.5360 -18.3994 -18.3994 -18.2452 -18.2452 -18.1968 -18.1968 -17.9797 -17.9797 10.5989 10.5989 11.2366 11.2366 11.7502 11.7502 12.1576 12.1576 12.2571 12.2571 12.2968 12.2968 13.0488 13.0488 13.2739 13.2739 13.5282 13.5282 13.7375 13.7375 13.8083 13.8083 14.1667 14.1667 14.2870 14.2870 14.4603 14.4603 14.7869 14.7869 14.8879 14.8879 15.9531 15.9531 16.0900 16.0900 16.2442 16.2442 16.6506 16.6506 16.9707 16.9707 17.4333 17.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4402 PWs) bands (ev): -45.2658 -45.2658 -45.1463 -45.1463 -45.0667 -45.0667 -45.0664 -45.0664 -21.2126 -21.2126 -21.1263 -21.1263 -20.9989 -20.9989 -20.7740 -20.7740 -18.9350 -18.9350 -18.7531 -18.7531 -18.7021 -18.7021 -18.5297 -18.5297 -18.4044 -18.4044 -18.2449 -18.2449 -18.1793 -18.1793 -18.0281 -18.0281 10.7846 10.7846 11.4226 11.4226 11.8180 11.8180 11.8761 11.8761 12.3877 12.3877 12.6819 12.6819 13.0612 13.0612 13.3071 13.3071 13.3302 13.3302 13.7507 13.7507 13.7761 13.7761 14.2036 14.2036 14.2309 14.2309 14.4025 14.4025 14.6826 14.6826 14.9791 14.9791 15.4797 15.4797 15.8122 15.8122 16.3223 16.3223 16.4565 16.4565 16.9655 16.9655 17.5005 17.5005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4389 PWs) bands (ev): -45.2406 -45.2406 -45.1718 -45.1718 -45.0665 -45.0665 -45.0665 -45.0665 -21.1831 -21.1831 -21.1323 -21.1323 -20.9488 -20.9488 -20.8166 -20.8166 -18.9167 -18.9167 -18.7737 -18.7737 -18.6379 -18.6379 -18.4969 -18.4969 -18.4493 -18.4493 -18.3005 -18.3005 -18.1797 -18.1797 -18.0697 -18.0697 11.2050 11.2050 11.7107 11.7107 11.8604 11.8604 12.1210 12.1210 12.5904 12.5904 12.7882 12.7882 12.9996 12.9996 13.2508 13.2508 13.4707 13.4707 13.7822 13.7822 13.8983 13.8983 13.9375 13.9375 14.1157 14.1157 14.3023 14.3023 14.4686 14.4686 14.4892 14.4892 15.2987 15.2987 15.5164 15.5164 16.3663 16.3663 16.4676 16.4676 16.9614 16.9614 17.2101 17.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4388 PWs) bands (ev): -45.2062 -45.2062 -45.2062 -45.2062 -45.0665 -45.0665 -45.0665 -45.0665 -21.1674 -21.1674 -21.1343 -21.1343 -20.8825 -20.8825 -20.8811 -20.8811 -18.9313 -18.9313 -18.7362 -18.7362 -18.5962 -18.5962 -18.5707 -18.5707 -18.3857 -18.3857 -18.3222 -18.3222 -18.2155 -18.2155 -18.0907 -18.0907 11.7186 11.7186 11.7392 11.7392 12.0471 12.0471 12.0709 12.0709 12.6867 12.6867 12.7152 12.7152 13.1511 13.1511 13.1546 13.1546 13.3800 13.3800 13.3843 13.3843 13.7915 13.7915 13.8042 13.8042 14.3283 14.3283 14.3551 14.3551 14.5554 14.5554 14.5566 14.5566 15.1449 15.1449 15.1761 15.1761 16.1049 16.1049 16.2611 16.2611 17.3395 17.3395 17.3487 17.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4408 PWs) bands (ev): -45.2407 -45.2407 -45.1718 -45.1718 -45.0667 -45.0667 -45.0666 -45.0666 -21.1899 -21.1899 -21.1250 -21.1250 -20.9435 -20.9435 -20.8225 -20.8225 -18.9445 -18.9445 -18.7388 -18.7388 -18.6382 -18.6382 -18.5213 -18.5213 -18.3977 -18.3977 -18.3005 -18.3005 -18.2344 -18.2344 -18.0495 -18.0495 11.2750 11.2750 11.7328 11.7328 11.8599 11.8599 12.1386 12.1386 12.4981 12.4981 12.8552 12.8552 13.1173 13.1173 13.2789 13.2789 13.2959 13.2959 13.5114 13.5114 13.5916 13.5916 14.0795 14.0795 14.1131 14.1131 14.2939 14.2939 14.5502 14.5502 14.7043 14.7043 15.2656 15.2656 15.7379 15.7379 16.1035 16.1035 16.3262 16.3262 17.2389 17.2389 17.6196 17.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 4412 PWs) bands (ev): -45.2408 -45.2408 -45.1719 -45.1719 -45.0667 -45.0667 -45.0667 -45.0667 -21.1904 -21.1904 -21.1242 -21.1242 -20.9439 -20.9439 -20.8224 -20.8224 -18.9429 -18.9429 -18.7463 -18.7463 -18.6346 -18.6346 -18.5177 -18.5177 -18.3905 -18.3905 -18.3065 -18.3065 -18.2396 -18.2396 -18.0468 -18.0468 11.2522 11.2522 11.7437 11.7437 11.8333 11.8333 12.2351 12.2351 12.4842 12.4842 12.7968 12.7968 13.2268 13.2268 13.2598 13.2598 13.4048 13.4048 13.4407 13.4407 13.7438 13.7438 13.8004 13.8004 13.8400 13.8400 14.3735 14.3735 14.5603 14.5603 14.8882 14.8882 15.2868 15.2868 15.9066 15.9066 16.0503 16.0503 16.1276 16.1276 17.3411 17.3411 17.6619 17.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4408 PWs) bands (ev): -45.2407 -45.2407 -45.1718 -45.1718 -45.0667 -45.0667 -45.0666 -45.0666 -21.1899 -21.1899 -21.1250 -21.1250 -20.9435 -20.9435 -20.8225 -20.8225 -18.9445 -18.9445 -18.7387 -18.7387 -18.6382 -18.6382 -18.5213 -18.5213 -18.3977 -18.3977 -18.3005 -18.3005 -18.2344 -18.2344 -18.0495 -18.0495 11.2750 11.2750 11.7328 11.7328 11.8599 11.8599 12.1386 12.1386 12.4981 12.4981 12.8552 12.8552 13.1173 13.1173 13.2789 13.2789 13.2959 13.2959 13.5114 13.5114 13.5916 13.5916 14.0795 14.0795 14.1131 14.1131 14.2939 14.2939 14.5502 14.5502 14.7043 14.7043 15.2656 15.2656 15.7379 15.7379 16.1035 16.1035 16.3262 16.3262 17.2389 17.2389 17.6196 17.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3605 ev ! total energy = -577.92425502 Ry Harris-Foulkes estimate = -577.92425503 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.51753084 Ry hartree contribution = 138.84811444 Ry xc contribution = -90.87466527 Ry ewald contribution = -410.38004694 Ry smearing contrib. (-TS) = -0.00012640 Ry convergence has been achieved in 12 iterations Writing output data file ZrMo2.save init_run : 2.63s CPU 2.70s WALL ( 1 calls) electrons : 92.69s CPU 93.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.05s CPU 82.06s WALL ( 13 calls) sum_band : 10.78s CPU 10.92s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.74s CPU 0.76s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.14s WALL ( 864 calls) cegterg : 78.60s CPU 79.54s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.88s WALL ( 416 calls) addusdens : 0.32s CPU 0.32s WALL ( 13 calls) Called by *egterg: h_psi : 46.46s CPU 46.95s WALL ( 2132 calls) s_psi : 2.96s CPU 2.95s WALL ( 2132 calls) g_psi : 0.09s CPU 0.09s WALL ( 1684 calls) cdiaghg : 23.83s CPU 24.25s WALL ( 2068 calls) cegterg:over : 2.64s CPU 2.60s WALL ( 1684 calls) cegterg:upda : 2.31s CPU 2.32s WALL ( 1684 calls) cegterg:last : 0.58s CPU 0.64s WALL ( 416 calls) cdiaghg:chol : 1.27s CPU 1.43s WALL ( 2068 calls) cdiaghg:inve : 0.96s CPU 0.98s WALL ( 2068 calls) cdiaghg:para : 1.61s CPU 1.75s WALL ( 4136 calls) Called by h_psi: h_psi:vloc : 40.11s CPU 40.50s WALL ( 2132 calls) h_psi:vnl : 6.16s CPU 6.30s WALL ( 2132 calls) add_vuspsi : 3.27s CPU 3.27s WALL ( 2132 calls) General routines calbec : 3.86s CPU 3.98s WALL ( 2548 calls) fft : 0.10s CPU 0.13s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 44.20s CPU 44.69s WALL ( 420596 calls) interpolate : 0.05s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 14.54s CPU 14.63s WALL ( 421097 calls) PWSCF : 1m38.46s CPU 1m43.95s WALL This run was terminated on: 20:52: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=