Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:30:13 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 23 17 5 1941 1194 185 Max 24 18 6 1966 1212 197 Sum 859 637 187 70519 43303 6913 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 963.9034 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.897500 celldm(2)= 1.000000 celldm(3)= 3.391781 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.391781 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.294830 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Hf 12.00 178.49000 Hf( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0982768), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0982768), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0982768), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0982768), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0982768), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0982768), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0982768), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0982768), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0982768), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0982768), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0982768), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0982768), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0982768), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0982768), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0982768), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 70519 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 43303 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 304, 82) NL pseudopotentials 0.63 Mb ( 152, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1943) G-vector shells 0.01 Mb ( 836) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 304, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 67.99211, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.2 secs total energy = -557.45202717 Ry Harris-Foulkes estimate = -557.73963781 Ry estimated scf accuracy < 0.41740516 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.7 secs total energy = -557.55805399 Ry Harris-Foulkes estimate = -557.69896438 Ry estimated scf accuracy < 0.26175201 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 3.2 total cpu time spent up to now is 25.1 secs total energy = -557.61557423 Ry Harris-Foulkes estimate = -557.61734618 Ry estimated scf accuracy < 0.00389805 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 8.0 total cpu time spent up to now is 36.5 secs total energy = -557.61600229 Ry Harris-Foulkes estimate = -557.62011223 Ry estimated scf accuracy < 0.01157957 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 6.6 total cpu time spent up to now is 45.2 secs total energy = -557.61582529 Ry Harris-Foulkes estimate = -557.62027568 Ry estimated scf accuracy < 0.04347968 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 6.5 total cpu time spent up to now is 52.4 secs total energy = -557.61807980 Ry Harris-Foulkes estimate = -557.61810762 Ry estimated scf accuracy < 0.00011898 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.5 total cpu time spent up to now is 57.2 secs total energy = -557.61809553 Ry Harris-Foulkes estimate = -557.61809612 Ry estimated scf accuracy < 0.00000252 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 4.2 total cpu time spent up to now is 64.2 secs total energy = -557.61809670 Ry Harris-Foulkes estimate = -557.61809693 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.8 total cpu time spent up to now is 69.4 secs total energy = -557.61809679 Ry Harris-Foulkes estimate = -557.61809681 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 3.2 total cpu time spent up to now is 75.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5409 PWs) bands (ev): -48.4529 -48.4529 -48.4472 -48.4472 -48.4461 -48.4461 -48.4404 -48.4404 -22.8020 -22.8020 -22.7779 -22.7779 -22.7662 -22.7662 -22.7434 -22.7434 -15.2317 -15.2317 -15.1093 -15.1093 -15.0847 -15.0847 -15.0510 -15.0510 -15.0319 -15.0319 -15.0263 -15.0263 -15.0065 -15.0065 -14.9568 -14.9568 0.7593 0.7593 1.4740 1.4740 2.0869 2.0869 3.3891 3.3891 6.7325 6.7325 8.8224 8.8224 9.7751 9.7751 9.9600 9.9600 9.9992 9.9992 10.4778 10.4778 10.4998 10.4998 11.5180 11.5180 11.5561 11.5561 12.5947 12.5947 13.0083 13.0083 13.4387 13.4387 13.4981 13.4981 13.5435 13.5435 13.6357 13.6357 13.6713 13.6713 13.8325 13.8325 14.6287 14.6287 14.6990 14.6990 14.8200 14.8200 14.8986 14.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5595 0.5595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0983 ( 5452 PWs) bands (ev): -48.4521 -48.4521 -48.4498 -48.4498 -48.4435 -48.4435 -48.4412 -48.4412 -22.7984 -22.7984 -22.7880 -22.7880 -22.7567 -22.7567 -22.7471 -22.7471 -15.2143 -15.2143 -15.1661 -15.1661 -15.0482 -15.0482 -15.0406 -15.0406 -15.0268 -15.0268 -15.0176 -15.0176 -15.0096 -15.0096 -14.9760 -14.9760 0.8702 0.8702 1.1786 1.1786 2.5014 2.5014 3.0964 3.0964 7.1301 7.1301 8.0356 8.0356 10.0487 10.0487 10.0855 10.0855 10.2868 10.2868 10.3161 10.3161 10.6351 10.6351 11.7865 11.7865 11.8971 11.8971 11.9272 11.9272 12.6809 12.6809 12.7012 12.7012 13.5663 13.5663 13.6370 13.6370 13.6760 13.6760 13.9128 13.9128 13.9400 13.9400 14.1834 14.1834 15.1310 15.1310 15.1358 15.1358 15.5184 15.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5411 PWs) bands (ev): -48.4518 -48.4518 -48.4461 -48.4461 -48.4454 -48.4454 -48.4397 -48.4397 -22.8052 -22.8052 -22.7819 -22.7819 -22.7723 -22.7723 -22.7497 -22.7497 -15.2295 -15.2295 -15.1132 -15.1132 -15.1002 -15.1002 -15.0649 -15.0649 -15.0531 -15.0531 -15.0485 -15.0485 -15.0246 -15.0246 -14.9634 -14.9634 0.9992 0.9992 1.6422 1.6422 2.2488 2.2488 3.3347 3.3347 7.0398 7.0398 8.8479 8.8479 9.1927 9.1927 9.8045 9.8045 10.0458 10.0458 10.4952 10.4952 10.7246 10.7246 11.0284 11.0284 11.4998 11.4998 11.7576 11.7576 11.9710 11.9710 12.5479 12.5479 12.7372 12.7372 13.6527 13.6527 13.9890 13.9890 14.1931 14.1931 14.5278 14.5278 14.6532 14.6532 14.9148 14.9148 15.2313 15.2313 15.5270 15.5270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0983 ( 5444 PWs) bands (ev): -48.4510 -48.4510 -48.4488 -48.4488 -48.4427 -48.4427 -48.4405 -48.4405 -22.8016 -22.8016 -22.7918 -22.7918 -22.7629 -22.7629 -22.7534 -22.7534 -15.2130 -15.2130 -15.1676 -15.1676 -15.0745 -15.0745 -15.0641 -15.0641 -15.0417 -15.0417 -15.0361 -15.0361 -15.0203 -15.0203 -14.9809 -14.9809 1.1016 1.1016 1.3831 1.3831 2.6024 2.6024 3.1022 3.1022 7.3518 7.3518 8.0943 8.0943 9.7898 9.7898 9.8715 9.8715 10.1251 10.1251 10.3352 10.3352 10.6479 10.6479 11.2306 11.2306 11.3947 11.3947 11.7746 11.7746 11.8111 11.8111 12.3049 12.3049 13.0218 13.0218 13.3853 13.3853 13.9300 13.9300 14.0732 14.0732 14.5946 14.5946 14.8640 14.8640 15.3610 15.3610 15.5406 15.5406 15.5800 15.5800 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 0.0010 0.0010 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 0.2887-0.0000 ( 5437 PWs) bands (ev): -48.4490 -48.4490 -48.4439 -48.4439 -48.4433 -48.4433 -48.4382 -48.4382 -22.8128 -22.8128 -22.7911 -22.7911 -22.7873 -22.7873 -22.7659 -22.7659 -15.2272 -15.2272 -15.1507 -15.1507 -15.1416 -15.1416 -15.1146 -15.1146 -15.0977 -15.0977 -15.0716 -15.0716 -15.0527 -15.0527 -14.9776 -14.9776 1.6412 1.6412 2.0667 2.0667 2.6597 2.6597 3.2381 3.2381 7.7950 7.7950 8.4632 8.4632 8.7141 8.7141 9.2413 9.2413 10.0763 10.0763 10.1091 10.1091 10.4491 10.4491 10.5379 10.5379 10.6069 10.6069 11.0975 11.0975 11.3419 11.3419 12.0764 12.0764 12.2673 12.2673 12.9473 12.9473 14.2889 14.2889 14.7695 14.7695 14.8526 14.8526 14.9983 14.9983 15.1101 15.1101 15.7372 15.7372 16.3261 16.3261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0983 ( 5429 PWs) bands (ev): -48.4482 -48.4482 -48.4463 -48.4463 -48.4409 -48.4409 -48.4389 -48.4389 -22.8097 -22.8097 -22.8011 -22.8011 -22.7773 -22.7773 -22.7690 -22.7690 -15.2140 -15.2140 -15.1799 -15.1799 -15.1331 -15.1331 -15.1223 -15.1223 -15.0885 -15.0885 -15.0772 -15.0772 -15.0268 -15.0268 -14.9917 -14.9917 1.7162 1.7162 1.9122 1.9122 2.8502 2.8502 3.1226 3.1226 7.9042 7.9042 8.1848 8.1848 8.9983 8.9983 9.2257 9.2257 10.0279 10.0279 10.1294 10.1294 10.2098 10.2098 10.3447 10.3447 10.9541 10.9541 11.1190 11.1190 11.5486 11.5486 11.9036 11.9036 12.3313 12.3313 12.6342 12.6342 14.6625 14.6625 14.7494 14.7494 14.8363 14.8363 15.1640 15.1640 15.4821 15.4821 15.5460 15.5460 15.7676 15.7676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5405 PWs) bands (ev): -48.4459 -48.4459 -48.4426 -48.4426 -48.4402 -48.4402 -48.4369 -48.4369 -22.8193 -22.8193 -22.8038 -22.8038 -22.7984 -22.7984 -22.7828 -22.7828 -15.2335 -15.2335 -15.2060 -15.2060 -15.1910 -15.1910 -15.1760 -15.1760 -15.1269 -15.1269 -15.0766 -15.0766 -15.0604 -15.0604 -14.9925 -14.9925 2.3349 2.3349 2.5231 2.5231 3.0949 3.0949 3.3534 3.3534 7.6679 7.6679 7.6965 7.6965 8.6549 8.6549 9.0507 9.0507 9.4174 9.4174 9.9591 9.9591 10.0190 10.0190 10.3546 10.3546 10.5103 10.5103 10.8516 10.8516 11.2266 11.2266 11.6199 11.6199 12.0138 12.0138 12.5653 12.5653 14.1800 14.1800 15.3412 15.3412 15.6026 15.6026 15.9051 15.9051 15.9983 15.9983 16.1594 16.1594 16.6531 16.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0983 ( 5405 PWs) bands (ev): -48.4453 -48.4453 -48.4438 -48.4438 -48.4389 -48.4389 -48.4375 -48.4375 -22.8169 -22.8169 -22.8105 -22.8105 -22.7916 -22.7916 -22.7852 -22.7852 -15.2261 -15.2261 -15.2108 -15.2108 -15.1917 -15.1917 -15.1819 -15.1819 -15.1180 -15.1180 -15.0981 -15.0981 -15.0324 -15.0324 -15.0037 -15.0037 2.3729 2.3729 2.4642 2.4642 3.1708 3.1708 3.2972 3.2972 7.6756 7.6756 7.6919 7.6919 8.7187 8.7187 8.8972 8.8972 9.6025 9.6025 9.8718 9.8718 10.0484 10.0484 10.2341 10.2341 10.5906 10.5906 10.7874 10.7874 11.4544 11.4544 11.7524 11.7524 11.8450 11.8450 12.2146 12.2146 14.7032 14.7032 15.5370 15.5370 15.5919 15.5919 15.8275 15.8275 15.9654 15.9654 16.0964 16.0964 16.2156 16.2156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5418 PWs) bands (ev): -48.4444 -48.4444 -48.4422 -48.4422 -48.4388 -48.4388 -48.4366 -48.4366 -22.8212 -22.8212 -22.8114 -22.8114 -22.8007 -22.8007 -22.7910 -22.7910 -15.2390 -15.2390 -15.2313 -15.2313 -15.2143 -15.2143 -15.2005 -15.2005 -15.1336 -15.1336 -15.0812 -15.0812 -15.0572 -15.0572 -15.0000 -15.0000 2.5243 2.5243 2.7237 2.7237 3.3477 3.3477 3.6140 3.6140 6.9483 6.9483 7.4948 7.4948 8.4885 8.4885 9.1820 9.1820 9.5615 9.5615 9.7759 9.7759 9.8831 9.8831 10.2964 10.2964 10.5555 10.5555 10.8898 10.8898 11.1870 11.1870 11.2879 11.2879 12.0543 12.0543 12.4766 12.4766 14.1392 14.1392 15.6881 15.6881 16.0999 16.0999 16.1480 16.1480 16.7169 16.7169 16.7299 16.7299 16.8504 16.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0983 ( 5416 PWs) bands (ev): -48.4440 -48.4440 -48.4429 -48.4429 -48.4380 -48.4380 -48.4370 -48.4370 -22.8193 -22.8193 -22.8148 -22.8148 -22.7972 -22.7972 -22.7929 -22.7929 -15.2358 -15.2358 -15.2287 -15.2287 -15.2167 -15.2167 -15.2062 -15.2062 -15.1238 -15.1238 -15.1015 -15.1015 -15.0344 -15.0344 -15.0098 -15.0098 2.5643 2.5643 2.6611 2.6611 3.4272 3.4272 3.5573 3.5573 7.0405 7.0405 7.2916 7.2916 8.7704 8.7704 9.1015 9.1015 9.5824 9.5824 9.6927 9.6927 9.9622 9.9622 10.1637 10.1637 10.5334 10.5334 10.6918 10.6918 11.4422 11.4422 11.5984 11.5984 11.8588 11.8588 12.1385 12.1385 14.6149 14.6149 15.5103 15.5103 15.9586 15.9586 16.4997 16.4997 16.5558 16.5558 16.7703 16.7703 16.8985 16.8986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5415 PWs) bands (ev): -48.4498 -48.4498 -48.4443 -48.4443 -48.4441 -48.4441 -48.4386 -48.4386 -22.8107 -22.8107 -22.7883 -22.7883 -22.7828 -22.7828 -22.7610 -22.7610 -15.2268 -15.2268 -15.1334 -15.1334 -15.1284 -15.1284 -15.0999 -15.0999 -15.0824 -15.0824 -15.0717 -15.0717 -15.0477 -15.0477 -14.9745 -14.9745 1.4438 1.4438 1.9393 1.9393 2.5385 2.5385 3.2547 3.2547 7.6088 7.6088 8.6149 8.6149 8.8120 8.8120 9.4984 9.4984 10.1053 10.1053 10.3398 10.3398 10.5099 10.5099 10.5698 10.5698 10.8527 10.8527 11.1606 11.1606 11.3385 11.3385 11.6387 11.6387 13.0793 13.0793 13.5938 13.5938 13.8919 13.8919 13.9071 13.9071 14.6329 14.6329 14.9574 14.9574 15.5005 15.5005 15.6465 15.6465 16.3948 16.3948 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 0.0160 0.0160 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0983 ( 5437 PWs) bands (ev): -48.4491 -48.4491 -48.4470 -48.4470 -48.4414 -48.4414 -48.4394 -48.4394 -22.8074 -22.8074 -22.7983 -22.7983 -22.7731 -22.7731 -22.7644 -22.7644 -15.2124 -15.2124 -15.1736 -15.1736 -15.1154 -15.1154 -15.1051 -15.1051 -15.0775 -15.0775 -15.0649 -15.0649 -15.0270 -15.0270 -14.9896 -14.9896 1.5282 1.5282 1.7527 1.7527 2.7761 2.7761 3.1107 3.1107 7.7692 7.7692 8.1768 8.1768 9.2421 9.2421 9.5077 9.5077 10.1034 10.1034 10.1723 10.1723 10.3835 10.3835 10.4935 10.4935 11.0553 11.0553 11.1609 11.1609 11.4345 11.4345 11.6066 11.6066 12.9761 12.9761 13.2271 13.2271 13.9024 13.9024 14.2333 14.2333 14.9539 14.9539 15.2632 15.2632 15.6980 15.6980 15.8198 15.8198 16.0408 16.0408 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 0.0074 0.0074 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 = 0.1250 0.3608-0.0000 ( 5426 PWs) bands (ev): -48.4468 -48.4468 -48.4429 -48.4429 -48.4412 -48.4412 -48.4373 -48.4373 -22.8177 -22.8177 -22.7990 -22.7990 -22.7962 -22.7962 -22.7777 -22.7777 -15.2273 -15.2273 -15.1839 -15.1839 -15.1691 -15.1691 -15.1575 -15.1575 -15.1223 -15.1223 -15.0817 -15.0817 -15.0634 -15.0634 -14.9924 -14.9924 2.1576 2.1576 2.3844 2.3844 2.9758 2.9758 3.2259 3.2259 8.0045 8.0045 8.3932 8.3932 8.6448 8.6448 8.7712 8.7712 9.5887 9.5887 9.9408 9.9408 10.0497 10.0497 10.3226 10.3226 10.4026 10.4026 10.8161 10.8161 10.9231 10.9231 11.1558 11.1558 12.9359 12.9359 13.1218 13.1218 14.1509 14.1509 14.3900 14.3900 15.1464 15.1464 15.6249 15.6249 16.1402 16.1402 16.3905 16.3905 16.5913 16.5913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0983 ( 5416 PWs) bands (ev): -48.4462 -48.4462 -48.4445 -48.4445 -48.4395 -48.4395 -48.4379 -48.4379 -22.8150 -22.8150 -22.8077 -22.8077 -22.7875 -22.7875 -22.7802 -22.7802 -15.2175 -15.2175 -15.1936 -15.1936 -15.1712 -15.1712 -15.1624 -15.1624 -15.1168 -15.1168 -15.0954 -15.0954 -15.0361 -15.0361 -15.0043 -15.0043 2.2035 2.2035 2.3135 2.3135 3.0504 3.0504 3.1761 3.1761 8.0675 8.0675 8.2554 8.2554 8.6949 8.6949 8.7861 8.7861 9.6856 9.6856 9.8942 9.8942 10.0498 10.0498 10.1962 10.1962 10.5582 10.5582 10.7466 10.7466 10.9689 10.9689 11.1132 11.1132 12.8663 12.8663 12.9636 12.9636 14.4753 14.4753 14.7551 14.7551 15.1787 15.1787 15.3555 15.3555 15.8598 15.8598 16.2674 16.2674 16.3713 16.3713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5419 PWs) bands (ev): -48.4444 -48.4444 -48.4422 -48.4422 -48.4388 -48.4388 -48.4366 -48.4366 -22.8213 -22.8213 -22.8110 -22.8110 -22.8009 -22.8009 -22.7908 -22.7908 -15.2374 -15.2374 -15.2192 -15.2192 -15.2065 -15.2065 -15.1924 -15.1924 -15.1420 -15.1420 -15.0925 -15.0925 -15.0611 -15.0611 -15.0079 -15.0079 2.5928 2.5928 2.7201 2.7201 3.3326 3.3326 3.4992 3.4992 7.3148 7.3148 7.7198 7.7198 8.5218 8.5218 9.1779 9.1779 9.5227 9.5227 9.8234 9.8234 9.8779 9.8779 9.9194 9.9194 10.4082 10.4082 10.5703 10.5703 10.6549 10.6549 10.9433 10.9433 12.7432 12.7432 12.8815 12.8815 14.7662 14.7662 15.2305 15.2305 15.5895 15.5895 16.1455 16.1455 16.4341 16.4341 16.5509 16.5510 16.7842 16.7842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0983 ( 5392 PWs) bands (ev): -48.4440 -48.4440 -48.4429 -48.4429 -48.4380 -48.4380 -48.4370 -48.4370 -22.8194 -22.8194 -22.8146 -22.8146 -22.7971 -22.7971 -22.7924 -22.7924 -15.2328 -15.2328 -15.2175 -15.2175 -15.2099 -15.2099 -15.1986 -15.1986 -15.1336 -15.1336 -15.1072 -15.1072 -15.0418 -15.0418 -15.0169 -15.0169 2.6202 2.6202 2.6831 2.6831 3.3727 3.3727 3.4690 3.4690 7.3838 7.3838 7.5735 7.5735 8.7277 8.7277 9.0395 9.0395 9.5802 9.5802 9.7343 9.7343 9.8834 9.8834 9.9463 9.9463 10.4793 10.4793 10.5984 10.5984 10.6547 10.6547 10.8364 10.8364 12.7538 12.7538 12.8159 12.8159 15.0053 15.0053 15.2212 15.2212 15.7718 15.7718 15.8526 15.8526 16.3996 16.3996 16.5158 16.5158 16.7990 16.7990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5406 PWs) bands (ev): -48.4444 -48.4444 -48.4422 -48.4422 -48.4388 -48.4388 -48.4366 -48.4366 -22.8216 -22.8216 -22.8108 -22.8108 -22.8008 -22.8008 -22.7905 -22.7905 -15.2333 -15.2333 -15.2079 -15.2079 -15.1922 -15.1922 -15.1890 -15.1890 -15.1497 -15.1497 -15.1075 -15.1075 -15.0645 -15.0645 -15.0166 -15.0166 2.6800 2.6800 2.7165 2.7165 3.3021 3.3021 3.3868 3.3868 7.9049 7.9049 8.0557 8.0557 8.4253 8.4253 9.2274 9.2274 9.2807 9.2807 9.4430 9.4430 9.6119 9.6119 10.0037 10.0037 10.1413 10.1413 10.4635 10.4635 10.5621 10.5621 10.5907 10.5907 13.4112 13.4112 13.5174 13.5174 14.4300 14.4300 14.7654 14.7654 15.5459 15.5460 15.7614 15.7614 16.4465 16.4465 16.6035 16.6036 16.7706 16.7706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0983 ( 5410 PWs) bands (ev): -48.4440 -48.4440 -48.4429 -48.4429 -48.4380 -48.4380 -48.4370 -48.4370 -22.8198 -22.8198 -22.8146 -22.8146 -22.7971 -22.7971 -22.7922 -22.7922 -15.2278 -15.2278 -15.2057 -15.2057 -15.2008 -15.2008 -15.1924 -15.1924 -15.1459 -15.1459 -15.1133 -15.1133 -15.0500 -15.0500 -15.0250 -15.0250 2.6890 2.6890 2.7073 2.7073 3.3021 3.3021 3.3868 3.3868 7.9183 7.9183 7.9945 7.9945 8.5890 8.5890 8.9166 8.9166 9.3967 9.3967 9.4713 9.4713 9.7543 9.7543 10.0071 10.0071 10.1127 10.1127 10.3291 10.3291 10.5843 10.5843 10.6120 10.6120 13.5087 13.5087 13.8199 13.8199 13.9938 13.9938 14.6496 14.6496 15.3818 15.3818 16.0036 16.0036 16.6029 16.6029 16.7193 16.7193 16.8974 16.8974 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 0.7634 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5382 PWs) bands (ev): -48.4431 -48.4431 -48.4422 -48.4422 -48.4375 -48.4375 -48.4366 -48.4366 -22.8218 -22.8218 -22.8169 -22.8169 -22.8013 -22.8013 -22.7970 -22.7970 -15.2418 -15.2418 -15.2185 -15.2185 -15.1998 -15.1998 -15.1894 -15.1894 -15.1635 -15.1635 -15.1225 -15.1225 -15.0602 -15.0602 -15.0318 -15.0318 2.8239 2.8239 2.8579 2.8579 3.4721 3.4721 3.5820 3.5820 7.6052 7.6052 8.1623 8.1623 8.3571 8.3571 8.9314 8.9314 9.1180 9.1180 9.2587 9.2587 9.8109 9.8109 9.9524 9.9524 10.1744 10.1744 10.2036 10.2036 10.2901 10.2901 10.5423 10.5423 13.5115 13.5115 13.8057 13.8057 15.1489 15.1489 15.3644 15.3644 15.4086 15.4086 15.6803 15.6803 15.7446 15.7446 15.8505 15.8505 16.5425 16.5425 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 0.9015 0.9015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0983 ( 5396 PWs) bands (ev): -48.4429 -48.4429 -48.4425 -48.4425 -48.4372 -48.4372 -48.4368 -48.4368 -22.8210 -22.8210 -22.8180 -22.8180 -22.8004 -22.8004 -22.7978 -22.7978 -15.2371 -15.2371 -15.2194 -15.2194 -15.2027 -15.2027 -15.1964 -15.1964 -15.1590 -15.1590 -15.1217 -15.1217 -15.0551 -15.0551 -15.0366 -15.0366 2.8319 2.8319 2.8493 2.8493 3.4733 3.4733 3.5813 3.5813 7.6842 7.6842 7.9190 7.9190 8.6207 8.6207 8.8673 8.8673 9.0931 9.0931 9.2448 9.2448 9.8584 9.8584 9.9165 9.9165 10.0967 10.0967 10.1544 10.1544 10.4260 10.4260 10.5265 10.5265 13.6425 13.6425 13.8079 13.8079 14.8761 14.8761 14.9289 14.9289 15.4095 15.4095 15.5843 15.5843 16.2593 16.2593 16.3491 16.3491 16.6650 16.6650 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 0.8862 0.8862 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 0.1443-0.0983 ( 5444 PWs) bands (ev): -48.4510 -48.4510 -48.4488 -48.4488 -48.4427 -48.4427 -48.4405 -48.4405 -22.8016 -22.8016 -22.7918 -22.7918 -22.7629 -22.7629 -22.7534 -22.7534 -15.2130 -15.2130 -15.1676 -15.1676 -15.0745 -15.0745 -15.0641 -15.0641 -15.0417 -15.0417 -15.0361 -15.0361 -15.0203 -15.0203 -14.9809 -14.9809 1.1016 1.1016 1.3831 1.3831 2.6024 2.6024 3.1022 3.1022 7.3518 7.3518 8.0943 8.0943 9.7897 9.7897 9.8715 9.8715 10.1251 10.1251 10.3352 10.3352 10.6479 10.6479 11.2306 11.2306 11.3947 11.3947 11.7746 11.7746 11.8111 11.8111 12.3049 12.3049 13.0218 13.0218 13.3853 13.3853 13.9300 13.9300 14.0732 14.0732 14.5946 14.5946 14.8640 14.8640 15.3610 15.3610 15.5406 15.5406 15.5800 15.5800 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 0.0010 0.0010 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 0.2887-0.0983 ( 5429 PWs) bands (ev): -48.4482 -48.4482 -48.4463 -48.4463 -48.4409 -48.4409 -48.4389 -48.4389 -22.8097 -22.8097 -22.8011 -22.8011 -22.7773 -22.7773 -22.7690 -22.7690 -15.2140 -15.2140 -15.1799 -15.1799 -15.1331 -15.1331 -15.1223 -15.1223 -15.0885 -15.0885 -15.0772 -15.0772 -15.0268 -15.0268 -14.9917 -14.9917 1.7162 1.7162 1.9122 1.9122 2.8502 2.8502 3.1226 3.1226 7.9042 7.9042 8.1848 8.1848 8.9983 8.9983 9.2257 9.2257 10.0279 10.0279 10.1294 10.1294 10.2098 10.2098 10.3447 10.3447 10.9541 10.9541 11.1190 11.1190 11.5486 11.5486 11.9036 11.9036 12.3313 12.3313 12.6342 12.6342 14.6625 14.6625 14.7494 14.7494 14.8363 14.8363 15.1640 15.1640 15.4821 15.4821 15.5460 15.5460 15.7676 15.7676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0983 ( 5405 PWs) bands (ev): -48.4453 -48.4453 -48.4438 -48.4438 -48.4389 -48.4389 -48.4375 -48.4375 -22.8169 -22.8169 -22.8105 -22.8105 -22.7916 -22.7916 -22.7852 -22.7852 -15.2261 -15.2261 -15.2108 -15.2108 -15.1917 -15.1917 -15.1819 -15.1819 -15.1180 -15.1180 -15.0981 -15.0981 -15.0324 -15.0324 -15.0037 -15.0037 2.3729 2.3729 2.4642 2.4642 3.1708 3.1708 3.2972 3.2972 7.6757 7.6757 7.6919 7.6919 8.7187 8.7187 8.8972 8.8972 9.6025 9.6025 9.8718 9.8718 10.0484 10.0484 10.2341 10.2341 10.5906 10.5906 10.7874 10.7874 11.4544 11.4544 11.7524 11.7524 11.8450 11.8450 12.2146 12.2146 14.7032 14.7032 15.5370 15.5370 15.5919 15.5919 15.8275 15.8275 15.9654 15.9654 16.0964 16.0964 16.2156 16.2156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0983 ( 5416 PWs) bands (ev): -48.4462 -48.4462 -48.4445 -48.4445 -48.4395 -48.4395 -48.4379 -48.4379 -22.8150 -22.8150 -22.8077 -22.8077 -22.7875 -22.7875 -22.7802 -22.7802 -15.2175 -15.2175 -15.1936 -15.1936 -15.1712 -15.1712 -15.1624 -15.1624 -15.1168 -15.1168 -15.0954 -15.0954 -15.0361 -15.0361 -15.0043 -15.0043 2.2035 2.2035 2.3135 2.3135 3.0504 3.0504 3.1761 3.1761 8.0675 8.0675 8.2554 8.2554 8.6949 8.6949 8.7861 8.7861 9.6856 9.6856 9.8942 9.8942 10.0498 10.0498 10.1962 10.1962 10.5582 10.5582 10.7466 10.7466 10.9689 10.9689 11.1132 11.1132 12.8663 12.8663 12.9636 12.9636 14.4753 14.4753 14.7551 14.7551 15.1787 15.1787 15.3555 15.3555 15.8598 15.8598 16.2674 16.2674 16.3713 16.3713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0983 ( 5392 PWs) bands (ev): -48.4440 -48.4440 -48.4429 -48.4429 -48.4380 -48.4380 -48.4370 -48.4370 -22.8194 -22.8194 -22.8146 -22.8146 -22.7971 -22.7971 -22.7924 -22.7924 -15.2328 -15.2328 -15.2175 -15.2175 -15.2099 -15.2099 -15.1986 -15.1986 -15.1336 -15.1336 -15.1072 -15.1072 -15.0418 -15.0418 -15.0169 -15.0169 2.6202 2.6202 2.6831 2.6831 3.3727 3.3727 3.4690 3.4690 7.3838 7.3838 7.5735 7.5735 8.7277 8.7277 9.0395 9.0395 9.5802 9.5802 9.7343 9.7343 9.8834 9.8834 9.9463 9.9463 10.4793 10.4793 10.5984 10.5984 10.6547 10.6547 10.8364 10.8364 12.7538 12.7538 12.8159 12.8159 15.0053 15.0053 15.2212 15.2212 15.7718 15.7718 15.8526 15.8526 16.3996 16.3996 16.5158 16.5159 16.7990 16.7990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8358 ev ! total energy = -557.61809680 Ry Harris-Foulkes estimate = -557.61809681 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.83998092 Ry hartree contribution = 66.96455810 Ry xc contribution = -184.43190810 Ry ewald contribution = -364.31061170 Ry smearing contrib. (-TS) = -0.00015418 Ry convergence has been achieved in 10 iterations Writing output data file HfP.save init_run : 2.01s CPU 2.11s WALL ( 1 calls) electrons : 69.97s CPU 71.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.80s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.61s CPU 61.53s WALL ( 11 calls) sum_band : 8.14s CPU 8.22s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 1.24s CPU 1.25s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 575 calls) cegterg : 57.28s CPU 58.09s WALL ( 275 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.53s WALL ( 275 calls) addusdens : 0.58s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 27.38s CPU 27.93s WALL ( 1439 calls) s_psi : 5.43s CPU 5.43s WALL ( 1439 calls) g_psi : 0.07s CPU 0.08s WALL ( 1139 calls) cdiaghg : 18.76s CPU 19.08s WALL ( 1389 calls) cegterg:over : 2.48s CPU 2.53s WALL ( 1139 calls) cegterg:upda : 2.22s CPU 2.16s WALL ( 1139 calls) cegterg:last : 0.68s CPU 0.64s WALL ( 278 calls) cdiaghg:chol : 1.14s CPU 1.13s WALL ( 1389 calls) cdiaghg:inve : 0.82s CPU 0.81s WALL ( 1389 calls) cdiaghg:para : 1.32s CPU 1.49s WALL ( 2778 calls) Called by h_psi: h_psi:vloc : 19.12s CPU 19.60s WALL ( 1439 calls) h_psi:vnl : 8.10s CPU 8.21s WALL ( 1439 calls) add_vuspsi : 4.48s CPU 4.55s WALL ( 1439 calls) General routines calbec : 4.86s CPU 4.91s WALL ( 1714 calls) fft : 0.11s CPU 0.11s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 20.87s CPU 21.30s WALL ( 306352 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 9.86s CPU 9.85s WALL ( 306775 calls) PWSCF : 1m15.76s CPU 1m18.02s WALL This run was terminated on: 19:31:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=