Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:22:55 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 27 20 6 915 615 100 Max 28 21 7 921 633 105 Sum 973 749 221 33031 22489 3637 bravais-lattice index = 14 lattice parameter (alat) = 7.1337 a.u. unit-cell volume = 531.5203 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.133716 celldm(2)= 1.000000 celldm(3)= 1.464106 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.464106 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.683011 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1366021), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2732043), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1366021), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2732043), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1366021), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2732043), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1366021), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2732043), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1366021), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2732043), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1366021), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2732043), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1366021), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2732043), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1366021), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2732043), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1366021), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2732043), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1366021), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2732043), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 33031 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 22489 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 158, 36) NL pseudopotentials 0.12 Mb ( 79, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 917) G-vector shells 0.00 Mb ( 451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 158, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99878, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.4 secs total energy = -163.48217622 Ry Harris-Foulkes estimate = -163.88816437 Ry estimated scf accuracy < 0.52551564 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 4.5 total cpu time spent up to now is 5.7 secs total energy = -162.83590310 Ry Harris-Foulkes estimate = -165.02333183 Ry estimated scf accuracy < 10.19662648 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.7 total cpu time spent up to now is 7.7 secs total energy = -163.82407027 Ry Harris-Foulkes estimate = -163.83496417 Ry estimated scf accuracy < 0.02068715 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 3.6 total cpu time spent up to now is 9.5 secs total energy = -163.82937471 Ry Harris-Foulkes estimate = -163.83375855 Ry estimated scf accuracy < 0.01047873 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 2.8 total cpu time spent up to now is 10.8 secs total energy = -163.83127389 Ry Harris-Foulkes estimate = -163.83127990 Ry estimated scf accuracy < 0.00003859 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 4.7 total cpu time spent up to now is 13.1 secs total energy = -163.83133151 Ry Harris-Foulkes estimate = -163.83133694 Ry estimated scf accuracy < 0.00001563 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-08, avg # of iterations = 2.3 total cpu time spent up to now is 14.3 secs total energy = -163.83133379 Ry Harris-Foulkes estimate = -163.83133385 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 4.3 total cpu time spent up to now is 16.4 secs total energy = -163.83133392 Ry Harris-Foulkes estimate = -163.83133400 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 2.7 total cpu time spent up to now is 18.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -9.6742 -9.6742 -4.0057 -4.0057 0.5398 0.5398 0.7418 0.7418 0.9518 0.9518 3.8866 3.8866 5.9564 5.9564 5.9575 5.9575 6.0981 6.0981 6.6957 6.6957 6.7043 6.7043 6.9928 6.9928 7.1676 7.1676 7.8061 7.8061 8.1596 8.1596 8.1890 8.1890 10.5342 10.5342 10.8757 10.8757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1366 ( 2799 PWs) bands (ev): -9.6695 -9.6695 -4.0029 -4.0029 0.5385 0.5385 0.7404 0.7404 0.8141 0.8141 3.8501 3.8501 5.9300 5.9300 6.0701 6.0701 6.0746 6.0746 6.7011 6.7011 6.7181 6.7181 7.1526 7.1526 7.4312 7.4312 7.8444 7.8444 8.2694 8.2694 8.2988 8.2988 10.5160 10.5160 10.8766 10.8766 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2732 ( 2806 PWs) bands (ev): -9.6619 -9.6619 -3.9983 -3.9983 0.5365 0.5365 0.6143 0.6143 0.7384 0.7384 3.7927 3.7927 5.8922 5.8922 6.0278 6.0278 6.2960 6.2960 6.5371 6.5371 6.7430 6.7430 7.1259 7.1259 7.9041 7.9041 8.4572 8.4572 8.4902 8.4902 8.5985 8.5985 10.4747 10.4747 10.8050 10.8050 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 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2809 PWs) bands (ev): -9.4950 -9.4950 -4.5468 -4.5468 0.7834 0.7834 1.0638 1.0638 1.1712 1.1712 3.8447 3.8447 5.5288 5.5288 5.7357 5.7357 6.2176 6.2176 6.6199 6.6199 6.7853 6.7853 7.0963 7.0963 7.1539 7.1539 7.8645 7.8645 8.1660 8.1660 8.2868 8.2868 9.8979 9.8979 10.2946 10.2946 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1366 ( 2801 PWs) bands (ev): -9.4905 -9.4905 -4.5446 -4.5446 0.7823 0.7823 0.9895 0.9895 1.1115 1.1115 3.8092 3.8092 5.5119 5.5119 5.8077 5.8077 6.2378 6.2378 6.7127 6.7127 6.8023 6.8023 7.0985 7.0985 7.3032 7.3032 7.8950 7.8950 8.3652 8.3652 8.4816 8.4816 9.8264 9.8264 10.2608 10.2608 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 0.9882 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2732 ( 2792 PWs) bands (ev): -9.4832 -9.4832 -4.5410 -4.5410 0.7804 0.7804 0.8060 0.8060 1.1009 1.1009 3.7527 3.7527 5.4818 5.4818 5.8412 5.8412 6.3934 6.3934 6.6197 6.6197 6.8288 6.8288 7.0916 7.0916 7.7013 7.7013 7.9550 7.9550 8.5212 8.5212 9.4087 9.4087 9.6875 9.6875 10.1974 10.1974 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 0.5032 0.5032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2797 PWs) bands (ev): -8.9655 -8.9655 -5.7211 -5.7211 1.3280 1.3280 1.6055 1.6055 2.0717 2.0717 3.6216 3.6216 4.4889 4.4889 5.2725 5.2725 6.4680 6.4680 6.5230 6.5230 6.8235 6.8235 6.9642 6.9642 7.4222 7.4222 7.8402 7.8402 8.2502 8.2502 8.5379 8.5379 8.7370 8.7370 9.5281 9.5281 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1366 ( 2805 PWs) bands (ev): -8.9615 -8.9615 -5.7191 -5.7191 1.3259 1.3259 1.5065 1.5065 2.0516 2.0516 3.5858 3.5858 4.4761 4.4761 5.3286 5.3286 6.4649 6.4649 6.6754 6.6754 6.8487 6.8487 6.9897 6.9897 7.2863 7.2863 8.0050 8.0050 8.2506 8.2506 8.5702 8.5702 9.0137 9.0137 9.4803 9.4803 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 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2732 ( 2800 PWs) bands (ev): -8.9551 -8.9551 -5.7160 -5.7160 1.3218 1.3218 1.3480 1.3480 2.0393 2.0393 3.5279 3.5279 4.4560 4.4560 5.3851 5.3851 6.5705 6.5705 6.7806 6.7806 6.8996 6.8996 7.0179 7.0179 7.2208 7.2208 8.0812 8.0812 8.1392 8.1392 8.6417 8.6417 9.3571 9.3571 9.5785 9.5785 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2802 PWs) bands (ev): -8.1128 -8.1128 -6.9933 -6.9933 2.1690 2.1690 2.3199 2.3199 3.0545 3.0545 3.2524 3.2524 3.3186 3.3186 4.4259 4.4259 6.4879 6.4879 6.8266 6.8266 6.8522 6.8522 6.8848 6.8848 7.0156 7.0156 7.5087 7.5087 8.5001 8.5001 8.7651 8.7651 8.8467 8.8467 9.2482 9.2482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1366 ( 2805 PWs) bands (ev): -8.1096 -8.1096 -6.9908 -6.9908 2.1644 2.1644 2.2449 2.2449 3.0102 3.0102 3.2414 3.2414 3.3029 3.3029 4.4436 4.4436 6.5591 6.5591 6.8571 6.8571 6.8816 6.8816 6.9145 6.9145 6.9985 6.9985 7.3906 7.3906 8.3889 8.3889 8.7842 8.7842 8.8428 8.8428 9.1800 9.1800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2732 ( 2814 PWs) bands (ev): -8.1043 -8.1043 -6.9868 -6.9868 2.1224 2.1224 2.1614 2.1614 2.9385 2.9385 3.2299 3.2299 3.2844 3.2844 4.4657 4.4657 6.7116 6.7116 6.8798 6.8798 6.9225 6.9225 6.9492 6.9492 7.0195 7.0195 7.1815 7.1815 8.3335 8.3335 8.7101 8.7101 8.8288 8.8288 9.1081 9.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2811 PWs) bands (ev): -9.3193 -9.3193 -4.8858 -4.8858 0.1959 0.1959 1.3159 1.3159 2.0977 2.0977 3.8304 3.8304 4.6407 4.6407 6.0783 6.0783 6.1810 6.1810 6.5949 6.5949 6.8269 6.8269 7.0924 7.0924 7.2914 7.2914 7.9012 7.9012 8.1702 8.1702 8.3177 8.3177 9.3138 9.3138 9.7582 9.7582 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 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1366 ( 2807 PWs) bands (ev): -9.3149 -9.3149 -4.8839 -4.8839 0.1965 0.1965 1.1853 1.1853 2.1000 2.1000 3.7956 3.7956 4.6618 4.6618 6.0425 6.0425 6.2836 6.2836 6.6913 6.6913 6.8336 6.8336 6.9977 6.9977 7.4429 7.4429 7.9240 7.9240 8.3072 8.3072 8.6546 8.6546 9.2835 9.2835 9.6848 9.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9087 0.9087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2732 ( 2798 PWs) bands (ev): -9.3079 -9.3079 -4.8809 -4.8809 0.1971 0.1971 0.9964 0.9964 2.1040 2.1040 3.7398 3.7398 4.6784 4.6784 5.9911 5.9911 6.4579 6.4579 6.6899 6.6899 6.8680 6.8680 6.9828 6.9828 7.6001 7.6001 7.9586 7.9586 8.5649 8.5649 9.1705 9.1705 9.5221 9.5221 9.7399 9.7399 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 0.4377 0.4377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2801 PWs) bands (ev): -8.8020 -8.8020 -5.7892 -5.7892 0.1916 0.1916 1.8174 1.8174 3.2644 3.2644 3.3037 3.3037 3.6993 3.6993 5.9121 5.9121 6.4159 6.4159 6.5277 6.5277 6.8895 6.8895 7.0121 7.0121 7.4890 7.4890 7.8003 7.8003 8.3288 8.3288 8.5291 8.5291 8.7425 8.7425 9.0371 9.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1366 ( 2796 PWs) bands (ev): -8.7982 -8.7982 -5.7875 -5.7875 0.1943 0.1943 1.7025 1.7025 3.2690 3.2690 3.3110 3.3110 3.6715 3.6715 5.8945 5.8945 6.4966 6.4966 6.5880 6.5880 6.8823 6.8823 6.9740 6.9740 7.4411 7.4411 7.9248 7.9248 8.2713 8.2713 8.6171 8.6171 8.9908 8.9908 9.1367 9.1367 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 0.9036 0.9036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2732 ( 2797 PWs) bands (ev): -8.7920 -8.7920 -5.7848 -5.7848 0.1983 0.1983 1.5352 1.5352 3.2746 3.2746 3.3212 3.3212 3.6230 3.6230 5.8631 5.8631 6.6064 6.6064 6.7236 6.7236 6.8639 6.8639 6.9104 6.9104 7.4209 7.4209 8.0209 8.0209 8.1393 8.1393 8.7679 8.7679 8.8992 8.8992 10.2364 10.2364 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2809 PWs) bands (ev): -7.9772 -7.9772 -6.9200 -6.9200 0.8307 0.8307 1.9108 1.9108 2.5449 2.5449 3.2308 3.2308 4.4552 4.4552 5.3994 5.3994 6.5512 6.5512 6.7574 6.7574 6.8927 6.8927 6.9504 6.9504 7.0440 7.0440 7.4636 7.4636 8.4522 8.4522 8.6561 8.6561 9.0387 9.0387 9.1178 9.1178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1366 ( 2802 PWs) bands (ev): -7.9742 -7.9742 -6.9178 -6.9178 0.8353 0.8353 1.9144 1.9144 2.4643 2.4643 3.1815 3.1815 4.4548 4.4548 5.3927 5.3927 6.5608 6.5608 6.8017 6.8017 6.8361 6.8361 7.0111 7.0111 7.0685 7.0685 7.3728 7.3728 8.3355 8.3355 8.5798 8.5798 9.1194 9.1194 9.5692 9.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2732 ( 2806 PWs) bands (ev): -7.9692 -7.9692 -6.9143 -6.9143 0.8429 0.8429 1.9222 1.9222 2.3392 2.3392 3.1040 3.1040 4.4547 4.4547 5.3822 5.3822 6.6123 6.6123 6.7595 6.7595 6.9066 6.9066 6.9726 6.9726 7.1486 7.1486 7.2591 7.2591 8.2500 8.2500 8.5040 8.5040 9.1931 9.1931 9.7539 9.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2805 PWs) bands (ev): -8.3283 -8.3283 -6.1068 -6.1068 -0.6141 -0.6141 1.6759 1.6759 2.3113 2.3113 3.6968 3.6968 4.5944 4.5944 6.1947 6.1947 6.4470 6.4470 6.5508 6.5508 6.9639 6.9639 7.0657 7.0657 7.5341 7.5341 7.6506 7.6506 8.2337 8.2337 8.4227 8.4227 9.0410 9.0410 9.1190 9.1190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1366 ( 2795 PWs) bands (ev): -8.3251 -8.3251 -6.1056 -6.1056 -0.6085 -0.6085 1.6825 1.6825 2.2193 2.2193 3.6647 3.6647 4.6167 4.6167 6.1451 6.1451 6.4562 6.4562 6.6384 6.6384 6.8986 6.8986 6.9984 6.9984 7.5560 7.5560 7.7116 7.7116 8.2069 8.2069 8.2971 8.2971 9.2675 9.2675 9.5273 9.5273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2732 ( 2794 PWs) bands (ev): -8.3198 -8.3198 -6.1036 -6.1036 -0.5994 -0.5994 1.6975 1.6975 2.0754 2.0754 3.6153 3.6153 4.6500 4.6500 6.0716 6.0716 6.5134 6.5134 6.7274 6.7274 6.8265 6.8265 6.9153 6.9153 7.5643 7.5643 7.8508 7.8508 8.0590 8.0590 8.1767 8.1767 9.4548 9.4548 10.5901 10.5901 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 0.9995 0.9995 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2791 PWs) bands (ev): -7.6060 -7.6060 -6.7788 -6.7788 -0.5289 -0.5289 0.3267 0.3267 2.9387 2.9387 3.4780 3.4780 5.5127 5.5127 6.0740 6.0740 6.6179 6.6179 6.6965 6.6965 7.0042 7.0042 7.0460 7.0460 7.1270 7.1270 7.3438 7.3438 8.1014 8.1014 8.1731 8.1731 9.7788 9.7788 10.0702 10.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1366 ( 2793 PWs) bands (ev): -7.6036 -7.6036 -6.7772 -6.7772 -0.5209 -0.5209 0.3364 0.3364 2.8710 2.8710 3.4394 3.4394 5.5347 5.5347 6.0553 6.0553 6.5190 6.5190 6.7531 6.7531 6.9238 6.9238 7.0302 7.0302 7.1858 7.1858 7.3313 7.3313 8.0407 8.0407 8.1450 8.1450 10.1317 10.1317 10.2608 10.2608 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2732 ( 2795 PWs) bands (ev): -7.5997 -7.5997 -6.7747 -6.7747 -0.5078 -0.5078 0.3527 0.3527 2.7650 2.7650 3.3782 3.3782 5.5707 5.5707 6.0219 6.0219 6.4661 6.4661 6.6821 6.6821 6.9047 6.9047 6.9811 6.9811 7.2228 7.2228 7.3739 7.3739 7.9675 7.9675 8.0890 8.0890 10.3308 10.3308 10.7717 10.7717 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 0.2880 0.2880 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2783 PWs) bands (ev): -7.1290 -7.1290 -6.7955 -6.7955 -1.1542 -1.1542 -0.8103 -0.8103 3.3950 3.3950 3.6111 3.6111 6.1064 6.1064 6.3372 6.3372 6.6851 6.6851 6.7088 6.7088 6.9871 6.9871 7.1003 7.1003 7.1246 7.1246 7.2372 7.2372 7.6294 7.6294 7.7528 7.7528 10.6343 10.6343 11.3405 11.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1366 ( 2794 PWs) bands (ev): -7.1275 -7.1275 -6.7944 -6.7944 -1.1442 -1.1442 -0.7998 -0.7998 3.3532 3.3532 3.5826 3.5826 6.1246 6.1246 6.3193 6.3193 6.5660 6.5660 6.7186 6.7186 6.9345 6.9345 7.0678 7.0678 7.0923 7.0923 7.2643 7.2643 7.6495 7.6495 7.7466 7.7466 10.6517 10.6517 10.8998 10.8998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2732 ( 2804 PWs) bands (ev): -7.1250 -7.1250 -6.7928 -6.7928 -1.1278 -1.1278 -0.7826 -0.7826 3.2864 3.2864 3.5374 3.5374 6.1636 6.1636 6.2798 6.2798 6.4688 6.4688 6.6223 6.6223 6.8556 6.8556 7.0106 7.0106 7.0807 7.0807 7.3198 7.3198 7.6689 7.6689 7.7262 7.7262 10.4960 10.4960 10.6257 10.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9552 ev ! total energy = -163.83133396 Ry Harris-Foulkes estimate = -163.83133396 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.71544193 Ry hartree contribution = 41.99548981 Ry xc contribution = -74.75962798 Ry ewald contribution = -95.35149846 Ry smearing contrib. (-TS) = -0.00025539 Ry convergence has been achieved in 9 iterations Writing output data file FeSe.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 15.56s CPU 16.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.54s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.17s CPU 13.51s WALL ( 9 calls) sum_band : 2.05s CPU 2.08s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.32s CPU 0.33s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 570 calls) cegterg : 12.64s CPU 12.88s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 270 calls) addusdens : 0.14s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 6.97s CPU 7.22s WALL ( 1222 calls) s_psi : 0.51s CPU 0.51s WALL ( 1222 calls) g_psi : 0.03s CPU 0.02s WALL ( 922 calls) cdiaghg : 4.38s CPU 4.53s WALL ( 1192 calls) cegterg:over : 0.38s CPU 0.36s WALL ( 922 calls) cegterg:upda : 0.36s CPU 0.28s WALL ( 922 calls) cegterg:last : 0.08s CPU 0.11s WALL ( 275 calls) cdiaghg:chol : 0.23s CPU 0.25s WALL ( 1192 calls) cdiaghg:inve : 0.09s CPU 0.12s WALL ( 1192 calls) cdiaghg:para : 0.24s CPU 0.28s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 5.94s CPU 6.22s WALL ( 1222 calls) h_psi:vnl : 1.02s CPU 0.99s WALL ( 1222 calls) add_vuspsi : 0.49s CPU 0.50s WALL ( 1222 calls) General routines calbec : 0.68s CPU 0.62s WALL ( 1492 calls) fft : 0.03s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 6.51s CPU 6.84s WALL ( 139364 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.37s CPU 3.56s WALL ( 139734 calls) PWSCF : 18.16s CPU 19.48s WALL This run was terminated on: 18:23:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=