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 26 20 6 908 611 98 Max 28 21 7 913 627 101 Sum 965 749 221 32759 22273 3565 bravais-lattice index = 14 lattice parameter (alat) = 7.1148 a.u. unit-cell volume = 527.8471 (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)= 7.114818 celldm(2)= 1.000000 celldm(3)= 1.465604 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 1.465604 ) 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 0.682312 ) 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 0.1364625), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2729250), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1364625), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2729250), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1364625), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2729250), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1364625), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2729250), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1364625), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2729250), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1364625), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2729250), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1364625), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2729250), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1364625), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2729250), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1364625), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2729250), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1364625), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2729250), 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: 32759 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 22273 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 166, 36) NL pseudopotentials 0.12 Mb ( 83, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 913) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 166, 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: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -163.90462759 Ry Harris-Foulkes estimate = -164.24065922 Ry estimated scf accuracy < 0.42034412 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.6 total cpu time spent up to now is 5.4 secs total energy = -163.39082658 Ry Harris-Foulkes estimate = -165.00883717 Ry estimated scf accuracy < 7.09824681 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.4 total cpu time spent up to now is 7.3 secs total energy = -164.17387843 Ry Harris-Foulkes estimate = -164.18650396 Ry estimated scf accuracy < 0.03310088 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 8.8 secs total energy = -164.18034797 Ry Harris-Foulkes estimate = -164.18105908 Ry estimated scf accuracy < 0.00187238 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 2.9 total cpu time spent up to now is 10.4 secs total energy = -164.18079455 Ry Harris-Foulkes estimate = -164.18091725 Ry estimated scf accuracy < 0.00045960 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 1.1 total cpu time spent up to now is 11.5 secs total energy = -164.18082401 Ry Harris-Foulkes estimate = -164.18083376 Ry estimated scf accuracy < 0.00002684 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-08, avg # of iterations = 3.2 total cpu time spent up to now is 13.2 secs total energy = -164.18083511 Ry Harris-Foulkes estimate = -164.18083684 Ry estimated scf accuracy < 0.00001024 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 14.3 secs total energy = -164.18083478 Ry Harris-Foulkes estimate = -164.18083548 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 1.5 total cpu time spent up to now is 15.4 secs total energy = -164.18083505 Ry Harris-Foulkes estimate = -164.18083506 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 17.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -7.1523 -7.1523 -5.9659 -5.9659 1.5623 1.5623 3.3901 3.3901 3.5966 3.5966 3.6902 3.6902 4.1116 4.1116 4.3009 4.3009 4.9633 4.9633 6.7600 6.7600 6.7762 6.7762 7.5248 7.5248 7.5582 7.5582 7.6435 7.6435 8.0484 8.0484 8.2540 8.2540 9.6195 9.6195 9.7607 9.7607 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 0.0010 0.0010 0.0001 0.0001 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 0.1365 ( 2799 PWs) bands (ev): -7.0650 -7.0650 -6.0880 -6.0880 1.7318 1.7318 3.2269 3.2269 3.4890 3.4890 3.5999 3.5999 4.2408 4.2408 4.4259 4.4259 4.9638 4.9638 6.7975 6.7975 6.8023 6.8023 7.5290 7.5290 7.5949 7.5949 7.6767 7.6767 7.8166 7.8166 8.2532 8.2532 9.4237 9.4237 9.5518 9.5518 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 0.0007 0.0007 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 0.2729 ( 2766 PWs) bands (ev): -6.8481 -6.8481 -6.3596 -6.3596 2.1574 2.1574 2.7962 2.7962 3.3703 3.3703 3.4943 3.4943 4.4036 4.4036 4.5897 4.5897 4.9652 4.9652 6.8218 6.8218 6.8455 6.8455 7.5334 7.5334 7.6573 7.6573 7.6730 7.6730 7.7531 7.7531 8.2534 8.2534 9.1156 9.1156 9.2189 9.2189 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 0.0005 0.0005 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 0.1429-0.0000 ( 2793 PWs) bands (ev): -7.0458 -7.0458 -5.9586 -5.9586 1.7396 1.7396 3.3270 3.3270 3.4914 3.4914 3.6763 3.6763 3.7934 3.7934 4.2084 4.2084 5.0830 5.0830 6.6953 6.6953 6.7686 6.7686 7.0716 7.0716 7.4013 7.4013 7.4782 7.4782 8.2546 8.2546 8.4428 8.4428 9.0269 9.0269 9.6194 9.6194 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 0.8931 0.8931 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1365 ( 2785 PWs) bands (ev): -6.9636 -6.9636 -6.0678 -6.0678 1.8559 1.8559 3.0774 3.0774 3.4655 3.4655 3.6005 3.6005 3.9746 3.9746 4.3203 4.3203 5.0819 5.0819 6.7098 6.7098 6.7878 6.7878 7.1111 7.1111 7.4034 7.4034 7.4960 7.4960 8.1791 8.1791 8.2987 8.2987 9.1460 9.1460 9.4638 9.4638 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 0.8778 0.8778 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2729 ( 2776 PWs) bands (ev): -6.7601 -6.7601 -6.3143 -6.3143 2.1724 2.1724 2.6410 2.6410 3.4102 3.4102 3.5201 3.5201 4.1768 4.1768 4.4666 4.4666 5.0789 5.0789 6.7255 6.7255 6.8038 6.8038 7.2155 7.2155 7.4053 7.4053 7.5315 7.5315 8.0511 8.0511 8.3631 8.3631 8.9533 8.9533 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 0.8619 0.8619 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2793 PWs) bands (ev): -6.7613 -6.7613 -5.9774 -5.9774 2.2303 2.2303 2.7946 2.7946 2.9217 2.9217 3.6463 3.6463 3.7752 3.7752 4.1334 4.1334 5.4227 5.4227 6.3674 6.3674 6.6918 6.6918 6.9323 6.9323 7.0559 7.0559 7.0945 7.0945 8.3208 8.3208 8.3855 8.3855 8.4874 8.4874 9.3947 9.3947 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 0.2857 0.1365 ( 2781 PWs) bands (ev): -6.6966 -6.6966 -6.0495 -6.0495 2.0610 2.0610 2.5759 2.5759 3.2322 3.2322 3.6713 3.6713 3.8026 3.8026 4.2028 4.2028 5.4175 5.4175 6.3812 6.3812 6.6744 6.6744 6.9504 6.9504 7.0570 7.0570 7.0963 7.0963 8.2061 8.2061 8.4427 8.4427 8.7965 8.7965 9.3210 9.3210 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 0.2857 0.2729 ( 2785 PWs) bands (ev): -6.5385 -6.5385 -6.2199 -6.2199 1.9827 1.9827 2.2294 2.2294 3.5788 3.5788 3.6471 3.6471 3.8912 3.8912 4.2920 4.2920 5.4079 5.4079 6.4387 6.4387 6.6033 6.6033 6.9774 6.9774 7.0588 7.0588 7.0996 7.0996 8.3801 8.3801 8.5828 8.5828 8.8177 8.8177 9.1560 9.1560 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 0.4286-0.0000 ( 2776 PWs) bands (ev): -6.4027 -6.4027 -6.1126 -6.1126 2.3355 2.3355 2.3492 2.3492 2.9581 2.9581 3.5226 3.5226 3.8849 3.8849 4.0194 4.0194 5.9254 5.9254 6.2876 6.2876 6.4978 6.4978 6.5687 6.5687 6.7270 6.7270 6.7671 6.7671 8.1736 8.1736 8.2250 8.2250 8.6655 8.6655 9.0456 9.0456 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 0.1365 ( 2779 PWs) bands (ev): -6.3720 -6.3720 -6.1321 -6.1321 1.9799 1.9799 2.1083 2.1083 3.3850 3.3850 3.7239 3.7239 3.8765 3.8765 4.0432 4.0432 5.9191 5.9191 6.2990 6.2990 6.4913 6.4913 6.5589 6.5589 6.7053 6.7053 6.7594 6.7594 8.2695 8.2695 8.4718 8.4718 8.7234 8.7234 9.0544 9.0544 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 0.2729 ( 2792 PWs) bands (ev): -6.3015 -6.3015 -6.1843 -6.1843 1.6921 1.6921 1.7960 1.7960 3.7860 3.7860 3.8559 3.8559 3.9756 3.9756 4.0856 4.0856 5.9089 5.9089 6.3317 6.3317 6.4643 6.4643 6.5345 6.5345 6.6785 6.6785 6.7449 6.7449 8.6158 8.6158 8.7778 8.7778 8.8394 8.8394 9.0509 9.0509 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 ( 2781 PWs) bands (ev): -6.9427 -6.9427 -5.9464 -5.9464 1.9123 1.9123 3.1100 3.1100 3.5255 3.5255 3.5726 3.5726 3.7369 3.7369 4.0956 4.0956 5.1720 5.1720 6.6059 6.6059 6.7115 6.7115 6.7805 6.7805 7.2856 7.2856 7.3516 7.3516 8.2751 8.2751 8.5871 8.5871 8.9195 8.9195 9.1678 9.1678 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1365 ( 2774 PWs) bands (ev): -6.8656 -6.8656 -6.0444 -6.0444 1.9869 1.9869 2.9210 2.9210 3.4691 3.4691 3.5735 3.5735 3.8094 3.8094 4.2323 4.2323 5.1683 5.1683 6.6283 6.6283 6.7710 6.7710 6.8107 6.8107 7.2857 7.2857 7.3530 7.3530 8.2636 8.2636 8.3302 8.3302 8.9409 8.9409 9.2518 9.2518 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2729 ( 2780 PWs) bands (ev): -6.6751 -6.6751 -6.2684 -6.2684 2.2119 2.2119 2.5601 2.5601 3.4109 3.4109 3.5482 3.5482 3.9076 3.9076 4.4092 4.4092 5.1611 5.1611 6.6625 6.6625 6.8228 6.8228 6.9241 6.9241 7.2854 7.2854 7.3564 7.3564 8.1757 8.1757 8.3684 8.3684 8.5832 8.5832 9.3270 9.3270 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 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2790 PWs) bands (ev): -6.6690 -6.6690 -5.9506 -5.9506 2.3719 2.3719 2.6429 2.6429 2.8331 2.8331 3.7133 3.7133 3.8391 3.8391 4.0315 4.0315 5.4516 5.4516 6.1618 6.1618 6.6067 6.6067 6.6785 6.6785 7.0396 7.0396 7.1119 7.1119 8.1819 8.1819 8.4437 8.4437 8.5148 8.5148 8.9168 8.9168 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 0.1365 ( 2784 PWs) bands (ev): -6.6088 -6.6088 -6.0160 -6.0160 2.1850 2.1850 2.5201 2.5201 3.0784 3.0784 3.6589 3.6589 3.8424 3.8424 4.1469 4.1469 5.4396 5.4396 6.2220 6.2220 6.6043 6.6043 6.7056 6.7056 7.0396 7.0396 7.1104 7.1104 8.1703 8.1703 8.2696 8.2696 8.7329 8.7329 8.9790 8.9790 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 0.2729 ( 2783 PWs) bands (ev): -6.4617 -6.4617 -6.1715 -6.1715 2.0419 2.0419 2.3215 2.3215 3.3960 3.3960 3.5772 3.5772 3.7809 3.7809 4.3043 4.3043 5.4213 5.4213 6.3653 6.3653 6.5502 6.5502 6.7508 6.7508 7.0396 7.0396 7.1076 7.1076 8.1725 8.1725 8.2756 8.2756 8.6270 8.6270 9.2606 9.2606 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 0.4286-0.0000 ( 2783 PWs) bands (ev): -6.3291 -6.3291 -6.0632 -6.0632 2.2272 2.2272 2.2668 2.2668 3.1011 3.1011 3.6404 3.6404 3.9125 3.9125 3.9761 3.9761 5.8376 5.8376 6.0075 6.0075 6.4468 6.4468 6.4810 6.4810 6.7797 6.7797 6.8743 6.8743 7.9820 7.9820 8.1356 8.1356 8.5541 8.5541 8.7014 8.7014 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 0.1365 ( 2784 PWs) bands (ev): -6.3010 -6.3010 -6.0813 -6.0813 2.0165 2.0165 2.1151 2.1151 3.3067 3.3067 3.6521 3.6521 3.9697 3.9697 4.0468 4.0468 5.8232 5.8232 6.0434 6.0434 6.4482 6.4482 6.4817 6.4817 6.7810 6.7810 6.8731 6.8731 8.0405 8.0405 8.1068 8.1068 8.7410 8.7410 8.8005 8.8005 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 0.2729 ( 2792 PWs) bands (ev): -6.2362 -6.2362 -6.1297 -6.1297 1.7813 1.7813 1.9080 1.9080 3.5330 3.5330 3.6596 3.6596 4.0081 4.0081 4.1784 4.1784 5.8079 5.8079 6.1125 6.1125 6.4251 6.4251 6.4845 6.4845 6.7826 6.7826 6.8763 6.8763 8.0909 8.0909 8.1609 8.1609 8.8927 8.8927 9.0947 9.0947 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 ( 2785 PWs) bands (ev): -6.4291 -6.4291 -5.9107 -5.9107 2.2275 2.2275 2.4075 2.4075 2.8971 2.8971 3.8522 3.8522 3.9072 3.9072 4.0339 4.0339 5.5848 5.5848 5.8376 5.8376 6.2590 6.2590 6.3737 6.3737 6.9602 6.9602 7.1343 7.1343 8.0991 8.0991 8.2271 8.2271 8.3326 8.3326 8.4746 8.4746 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 0.1365 ( 2777 PWs) bands (ev): -6.3831 -6.3831 -5.9558 -5.9558 2.1502 2.1502 2.5040 2.5040 2.7749 2.7749 3.7356 3.7356 3.9338 3.9338 4.1266 4.1266 5.5452 5.5452 5.9455 5.9455 6.2922 6.2922 6.3937 6.3937 6.9603 6.9603 7.1342 7.1342 7.9668 7.9668 8.0691 8.0691 8.4588 8.4588 8.6899 8.6899 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 0.2729 ( 2764 PWs) bands (ev): -6.2718 -6.2718 -6.0656 -6.0656 2.0164 2.0164 2.6109 2.6109 2.7947 2.7947 3.4427 3.4427 3.8913 3.8913 4.2904 4.2904 5.5069 5.5069 6.1428 6.1428 6.3478 6.3478 6.3844 6.3844 6.9605 6.9605 7.1346 7.1346 7.7174 7.7174 8.0719 8.0719 8.5167 8.5167 9.0493 9.0493 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 0.4286-0.0000 ( 2774 PWs) bands (ev): -6.1469 -6.1469 -5.9549 -5.9549 1.9401 1.9401 1.9958 1.9958 3.4832 3.4832 3.8735 3.8735 3.9611 3.9611 4.0482 4.0482 5.7499 5.7499 5.7794 5.7794 6.0249 6.0249 6.1065 6.1065 6.8948 6.8948 7.0865 7.0865 7.6913 7.6913 7.8105 7.8105 8.3847 8.3847 8.4290 8.4290 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 0.1365 ( 2772 PWs) bands (ev): -6.1265 -6.1265 -5.9683 -5.9683 1.9350 1.9350 2.0474 2.0474 3.2757 3.2757 3.6652 3.6652 4.0792 4.0792 4.1251 4.1251 5.7078 5.7078 5.8333 5.8333 6.0806 6.0806 6.1556 6.1556 6.8928 6.8928 7.0779 7.0779 7.6507 7.6507 7.6922 7.6922 8.5129 8.5129 8.5815 8.5815 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 0.2729 ( 2774 PWs) bands (ev): -6.0795 -6.0795 -6.0041 -6.0041 1.9229 1.9229 2.1362 2.1362 3.1091 3.1091 3.3928 3.3928 4.0627 4.0627 4.2195 4.2195 5.6854 5.6854 5.8928 5.8928 6.1711 6.1711 6.2218 6.2218 6.8875 6.8875 7.0672 7.0672 7.5240 7.5240 7.6312 7.6312 8.6253 8.6253 8.8053 8.8053 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2759 PWs) bands (ev): -5.9620 -5.9620 -5.8908 -5.8908 1.6828 1.6828 1.7045 1.7045 3.8858 3.8858 3.9671 3.9671 4.0705 4.0705 4.2225 4.2225 5.6958 5.6958 5.7344 5.7344 5.7756 5.7756 5.8589 5.8589 6.9572 6.9572 7.1988 7.1988 7.2782 7.2782 7.4384 7.4384 8.3323 8.3323 8.3552 8.3552 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 0.3535 0.3535 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1365 ( 2768 PWs) bands (ev): -5.9536 -5.9536 -5.8951 -5.8951 1.7690 1.7690 1.8173 1.8173 3.5606 3.5606 3.7523 3.7523 4.1402 4.1402 4.1688 4.1688 5.7090 5.7090 5.7701 5.7701 5.8312 5.8312 5.8959 5.8959 6.9228 6.9228 7.1880 7.1880 7.2061 7.2061 7.3544 7.3544 8.4239 8.4239 8.4576 8.4576 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2729 ( 2786 PWs) bands (ev): -5.9348 -5.9348 -5.9073 -5.9073 1.9509 1.9509 2.0654 2.0654 3.1579 3.1579 3.3417 3.3417 4.0622 4.0622 4.1487 4.1487 5.7026 5.7026 5.8504 5.8504 5.8681 5.8681 5.9910 5.9910 6.8558 6.8558 7.0721 7.0721 7.1995 7.1995 7.2722 7.2722 8.5229 8.5229 8.5823 8.5823 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 7.4302 ev ! total energy = -164.18083511 Ry Harris-Foulkes estimate = -164.18083512 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.52630809 Ry hartree contribution = 44.23921516 Ry xc contribution = -74.44495591 Ry ewald contribution = -93.44868896 Ry smearing contrib. (-TS) = -0.00009731 Ry convergence has been achieved in 10 iterations Writing output data file FeSe.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 14.93s CPU 15.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.46s CPU 12.79s WALL ( 10 calls) sum_band : 2.10s CPU 2.16s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.32s CPU 0.34s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 630 calls) cegterg : 11.81s CPU 12.09s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 300 calls) addusdens : 0.14s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 7.19s CPU 7.34s WALL ( 1088 calls) s_psi : 0.40s CPU 0.51s WALL ( 1088 calls) g_psi : 0.03s CPU 0.02s WALL ( 758 calls) cdiaghg : 3.68s CPU 3.68s WALL ( 1058 calls) cegterg:over : 0.30s CPU 0.34s WALL ( 758 calls) cegterg:upda : 0.23s CPU 0.24s WALL ( 758 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 300 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 1058 calls) cdiaghg:inve : 0.14s CPU 0.09s WALL ( 1058 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 2116 calls) Called by h_psi: h_psi:vloc : 6.18s CPU 6.33s WALL ( 1088 calls) h_psi:vnl : 0.99s CPU 1.00s WALL ( 1088 calls) add_vuspsi : 0.52s CPU 0.51s WALL ( 1088 calls) General routines calbec : 0.61s CPU 0.64s WALL ( 1388 calls) fft : 0.05s CPU 0.05s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 6.74s CPU 6.98s WALL ( 145608 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 3.39s CPU 3.65s WALL ( 146017 calls) PWSCF : 17.52s CPU 18.83s WALL This run was terminated on: 18:23:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=