Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:58 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 25 19 5 786 531 83 Max 27 20 6 791 544 90 Sum 917 697 213 28403 19297 3139 bravais-lattice index = 14 lattice parameter (alat) = 6.9419 a.u. unit-cell volume = 458.3173 (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)= 6.941908 celldm(2)= 1.000000 celldm(3)= 1.370029 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 1.370029 ) 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 0.729912 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 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 0.1459824), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2919647), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1459824), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2919647), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1459824), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2919647), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1459824), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2919647), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1459824), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2919647), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1459824), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2919647), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1459824), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2919647), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1459824), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2919647), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1459824), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2919647), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1459824), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2919647), 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: 28403 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 19297 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 138, 36) NL pseudopotentials 0.14 Mb ( 69, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 138, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99886, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 25.0 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.4 total cpu time spent up to now is 5.9 secs total energy = -164.40534310 Ry Harris-Foulkes estimate = -164.51033881 Ry estimated scf accuracy < 0.15724338 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 3.2 total cpu time spent up to now is 7.9 secs total energy = -164.32728986 Ry Harris-Foulkes estimate = -164.54924700 Ry estimated scf accuracy < 0.64661342 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.9 secs total energy = -164.43111136 Ry Harris-Foulkes estimate = -164.49764572 Ry estimated scf accuracy < 0.28943054 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -164.46422622 Ry Harris-Foulkes estimate = -164.46460904 Ry estimated scf accuracy < 0.00131186 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 3.6 total cpu time spent up to now is 13.8 secs total energy = -164.46513890 Ry Harris-Foulkes estimate = -164.46526076 Ry estimated scf accuracy < 0.00033293 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.4 total cpu time spent up to now is 15.2 secs total energy = -164.46513370 Ry Harris-Foulkes estimate = -164.46516246 Ry estimated scf accuracy < 0.00005857 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.8 total cpu time spent up to now is 16.9 secs total energy = -164.46514908 Ry Harris-Foulkes estimate = -164.46515077 Ry estimated scf accuracy < 0.00000294 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.5 total cpu time spent up to now is 18.7 secs total energy = -164.46514985 Ry Harris-Foulkes estimate = -164.46514986 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 3.9 total cpu time spent up to now is 21.0 secs total energy = -164.46514988 Ry Harris-Foulkes estimate = -164.46514989 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -6.8431 -6.8431 -5.4055 -5.4055 1.8143 1.8143 3.4605 3.4605 3.4890 3.4890 3.5023 3.5023 3.9776 3.9776 3.9997 3.9997 5.0177 5.0177 7.1548 7.1548 7.3940 7.3940 7.8391 7.8391 7.9928 7.9928 8.0501 8.0501 8.4865 8.4865 8.6778 8.6778 10.0622 10.0622 10.0639 10.0639 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 0.0441 0.0441 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 0.1460 ( 2421 PWs) bands (ev): -6.7371 -6.7371 -5.5500 -5.5500 1.9165 1.9165 3.3263 3.3263 3.3687 3.3687 3.3843 3.3843 4.1250 4.1250 4.1462 4.1462 5.0192 5.0192 7.1975 7.1975 7.3776 7.3776 7.8397 7.8397 8.0374 8.0374 8.0924 8.0924 8.4170 8.4170 8.6783 8.6783 9.8859 9.8859 9.8886 9.8886 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 0.0421 0.0421 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 0.2920 ( 2424 PWs) bands (ev): -6.4766 -6.4766 -5.8717 -5.8717 2.1524 2.1524 3.0297 3.0297 3.2397 3.2397 3.2571 3.2571 4.2988 4.2988 4.3205 4.3205 5.0215 5.0215 7.2691 7.2691 7.2967 7.2967 7.8397 7.8397 8.1320 8.1320 8.1842 8.1842 8.4941 8.4941 8.6841 8.6841 9.5893 9.5893 9.5987 9.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0421 0.0421 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 ( 2435 PWs) bands (ev): -6.7266 -6.7266 -5.4109 -5.4109 1.9923 1.9923 3.2880 3.2880 3.5106 3.5106 3.5558 3.5558 3.6744 3.6744 3.9676 3.9676 5.1563 5.1563 7.0400 7.0400 7.3590 7.3590 7.4838 7.4838 7.6938 7.6938 7.8680 7.8680 8.6748 8.6748 8.8886 8.8886 9.6210 9.6210 9.9811 9.9811 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 0.9995 0.9995 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1460 ( 2426 PWs) bands (ev): -6.6266 -6.6266 -5.5393 -5.5393 2.0387 2.0387 3.0384 3.0384 3.4056 3.4056 3.5485 3.5485 3.8762 3.8762 4.0942 4.0942 5.1547 5.1547 7.0757 7.0757 7.3107 7.3107 7.5937 7.5937 7.6958 7.6958 7.8919 7.8919 8.6918 8.6918 8.7794 8.7794 9.6417 9.6417 9.8442 9.8442 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 0.9994 0.9994 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2920 ( 2420 PWs) bands (ev): -6.3813 -6.3813 -5.8302 -5.8302 2.1970 2.1970 2.6842 2.6842 3.2903 3.2903 3.5113 3.5113 4.0897 4.0897 4.2456 4.2456 5.1508 5.1508 7.1520 7.1520 7.2500 7.2500 7.6742 7.6742 7.7502 7.7502 7.9348 7.9348 8.7381 8.7381 8.8239 8.8239 9.4392 9.4392 9.5914 9.5914 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 0.9999 0.9999 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2411 PWs) bands (ev): -6.4129 -6.4129 -5.4675 -5.4675 2.4900 2.4900 2.8394 2.8394 3.0092 3.0092 3.5658 3.5658 3.7457 3.7457 3.8995 3.8995 5.5444 5.5444 6.6225 6.6225 7.1993 7.1993 7.2933 7.2933 7.3415 7.3415 7.4177 7.4177 8.7653 8.7653 8.8436 8.8436 9.1464 9.1464 9.7440 9.7440 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 0.1460 ( 2423 PWs) bands (ev): -6.3330 -6.3330 -5.5499 -5.5499 2.2276 2.2276 2.6022 2.6022 3.3931 3.3931 3.4947 3.4947 3.8397 3.8397 3.9781 3.9781 5.5362 5.5362 6.6725 6.6725 7.1787 7.1787 7.2800 7.2800 7.3640 7.3640 7.4206 7.4206 8.7942 8.7942 8.8740 8.8740 9.3281 9.3281 9.6910 9.6910 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 0.2920 ( 2425 PWs) bands (ev): -6.1399 -6.1399 -5.7478 -5.7478 2.0720 2.0720 2.2620 2.2620 3.4133 3.4133 3.7808 3.7808 3.9132 3.9132 4.0720 4.0720 5.5218 5.5218 6.8120 6.8120 7.0635 7.0635 7.2778 7.2778 7.3921 7.3921 7.4253 7.4253 8.9826 8.9826 9.0493 9.0493 9.3291 9.3291 9.5575 9.5575 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 ( 2423 PWs) bands (ev): -6.0075 -6.0075 -5.6588 -5.6588 2.4899 2.4899 2.5228 2.5228 3.1682 3.1682 3.6641 3.6641 3.6948 3.6948 3.7895 3.7895 6.1121 6.1121 6.4907 6.4907 6.7569 6.7569 6.8074 6.8074 7.1238 7.1238 7.1304 7.1304 8.7586 8.7586 8.8705 8.8705 9.0466 9.0466 9.3978 9.3978 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 0.1460 ( 2397 PWs) bands (ev): -5.9670 -5.9670 -5.6775 -5.6775 2.1368 2.1368 2.2447 2.2447 3.5736 3.5736 3.6385 3.6385 3.8128 3.8128 3.8961 3.8961 6.1019 6.1019 6.5335 6.5335 6.7608 6.7608 6.8157 6.8157 7.0751 7.0751 7.1188 7.1188 8.8787 8.8787 9.0469 9.0469 9.1213 9.1213 9.4246 9.4246 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 0.2920 ( 2412 PWs) bands (ev): -5.8762 -5.8762 -5.7326 -5.7326 1.8121 1.8121 1.9156 1.9156 3.6050 3.6050 3.8393 3.8393 3.9754 3.9754 4.1096 4.1096 6.0850 6.0850 6.6333 6.6333 6.7625 6.7625 6.8410 6.8410 6.9559 6.9559 7.0929 7.0929 9.1713 9.1713 9.2512 9.2512 9.3001 9.3001 9.4487 9.4487 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 ( 2429 PWs) bands (ev): -6.6142 -6.6142 -5.4098 -5.4098 2.1664 2.1664 3.0326 3.0326 3.4217 3.4217 3.6181 3.6181 3.6585 3.6585 3.9399 3.9399 5.2617 5.2617 6.9796 6.9796 7.0858 7.0858 7.3078 7.3078 7.5771 7.5771 7.7126 7.7126 8.7041 8.7041 9.0276 9.0276 9.4870 9.4870 9.6836 9.6836 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1460 ( 2427 PWs) bands (ev): -6.5200 -6.5200 -5.5244 -5.5244 2.1719 2.1719 2.8513 2.8513 3.3487 3.3487 3.6662 3.6662 3.7184 3.7184 4.0669 4.0669 5.2565 5.2565 7.0281 7.0281 7.1251 7.1251 7.3788 7.3788 7.5758 7.5758 7.7158 7.7158 8.7196 8.7196 8.8756 8.8756 9.4649 9.4649 9.6719 9.6719 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2920 ( 2426 PWs) bands (ev): -6.2896 -6.2896 -5.7879 -5.7879 2.2652 2.2652 2.5379 2.5379 3.2804 3.2804 3.6502 3.6502 3.8314 3.8314 4.2295 4.2295 5.2478 5.2478 7.1055 7.1055 7.1989 7.1989 7.4745 7.4745 7.5744 7.5744 7.7224 7.7224 8.7848 8.7848 8.8788 8.8788 9.0837 9.0837 9.7254 9.7254 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2406 PWs) bands (ev): -6.3131 -6.3131 -5.4470 -5.4470 2.5946 2.5946 2.6687 2.6687 2.8279 2.8279 3.7088 3.7088 3.8397 3.8397 3.9337 3.9337 5.5823 5.5823 6.4361 6.4361 7.0073 7.0073 7.1136 7.1136 7.2903 7.2903 7.4371 7.4371 8.6109 8.6109 8.9587 8.9587 9.0951 9.0951 9.3925 9.3925 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 0.1460 ( 2415 PWs) bands (ev): -6.2384 -6.2384 -5.5216 -5.5216 2.3257 2.3257 2.5298 2.5298 3.0891 3.0891 3.6257 3.6257 3.9153 3.9153 4.0222 4.0222 5.5658 5.5658 6.5357 6.5357 7.0342 7.0342 7.1286 7.1286 7.2890 7.2890 7.4375 7.4375 8.6502 8.6502 8.8095 8.8095 9.2283 9.2283 9.4276 9.4276 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 0.2920 ( 2416 PWs) bands (ev): -6.0584 -6.0584 -5.7021 -5.7021 2.1019 2.1019 2.3577 2.3577 3.3124 3.3124 3.5281 3.5281 3.9429 3.9429 4.1506 4.1506 5.5446 5.5446 6.7516 6.7516 7.0034 7.0034 7.1508 7.1508 7.2890 7.2890 7.4401 7.4401 8.6877 8.6877 8.7866 8.7866 9.1212 9.1212 9.6500 9.6500 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 ( 2421 PWs) bands (ev): -5.9294 -5.9294 -5.6098 -5.6098 2.3049 2.3049 2.3598 2.3598 3.3103 3.3103 3.7652 3.7652 3.7942 3.7942 3.9217 3.9217 6.0066 6.0066 6.1966 6.1966 6.8151 6.8151 6.8625 6.8625 7.0271 7.0271 7.1382 7.1382 8.4889 8.4889 8.7416 8.7416 9.0184 9.0184 9.1588 9.1588 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 0.1460 ( 2407 PWs) bands (ev): -5.8923 -5.8923 -5.6274 -5.6274 2.1216 2.1216 2.2169 2.2169 3.3738 3.3738 3.6251 3.6251 3.9675 3.9675 4.0574 4.0574 5.9917 5.9917 6.2632 6.2632 6.8306 6.8306 6.8726 6.8726 7.0257 7.0257 7.1436 7.1436 8.5326 8.5326 8.6429 8.6429 9.2056 9.2056 9.2827 9.2827 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 0.2920 ( 2407 PWs) bands (ev): -5.8091 -5.8091 -5.6788 -5.6788 1.8784 1.8784 2.0181 2.0181 3.4646 3.4646 3.5521 3.5521 4.1293 4.1293 4.1592 4.1592 5.9827 5.9827 6.3813 6.3813 6.8364 6.8364 6.8667 6.8667 7.0203 7.0203 7.1612 7.1612 8.5846 8.5846 8.6407 8.6407 9.3390 9.3390 9.5108 9.5108 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 ( 2427 PWs) bands (ev): -6.0510 -6.0510 -5.4271 -5.4271 2.2057 2.2057 2.3780 2.3780 3.1167 3.1167 3.8840 3.8840 3.9132 3.9132 4.1668 4.1668 5.7416 5.7416 6.0962 6.0962 6.5443 6.5443 6.8057 6.8057 7.2102 7.2102 7.4535 7.4535 8.5202 8.5202 8.7771 8.7771 8.8087 8.8087 9.0110 9.0110 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 0.1460 ( 2422 PWs) bands (ev): -5.9935 -5.9935 -5.4778 -5.4778 2.1435 2.1435 2.4933 2.4933 2.9064 2.9064 3.7393 3.7393 4.0390 4.0390 4.1649 4.1649 5.6946 5.6946 6.2683 6.2683 6.5980 6.5980 6.8450 6.8450 7.2092 7.2092 7.4537 7.4537 8.4852 8.4852 8.5164 8.5164 8.9078 8.9078 9.1662 9.1662 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 0.2920 ( 2412 PWs) bands (ev): -5.8561 -5.8561 -5.6043 -5.6043 2.0237 2.0237 2.7082 2.7082 2.7769 2.7769 3.4072 3.4072 4.0887 4.0887 4.1870 4.1870 5.6606 5.6606 6.5640 6.5640 6.6953 6.6953 6.8356 6.8356 7.2075 7.2075 7.4561 7.4561 8.1964 8.1964 8.5085 8.5085 8.9404 8.9404 9.4214 9.4214 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 ( 2409 PWs) bands (ev): -5.7350 -5.7350 -5.5043 -5.5043 1.9339 1.9339 1.9888 1.9888 3.7080 3.7080 3.9304 3.9304 3.9909 3.9909 4.2334 4.2334 5.9326 5.9326 5.9589 5.9589 6.3272 6.3272 6.4604 6.4604 7.1610 7.1610 7.3816 7.3816 8.1488 8.1488 8.3460 8.3460 8.8461 8.8461 8.9237 8.9237 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 0.1460 ( 2411 PWs) bands (ev): -5.7081 -5.7081 -5.5176 -5.5176 1.9453 1.9453 2.0623 2.0623 3.3967 3.3967 3.7096 3.7096 4.1476 4.1476 4.2696 4.2696 5.8911 5.8911 6.0682 6.0682 6.4122 6.4122 6.5342 6.5342 7.1563 7.1563 7.3737 7.3737 8.0882 8.0882 8.1752 8.1752 8.9562 8.9562 9.0478 9.0478 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 0.2920 ( 2407 PWs) bands (ev): -5.6476 -5.6476 -5.5560 -5.5560 1.9620 1.9620 2.1987 2.1987 3.1560 3.1560 3.3795 3.3795 4.1951 4.1951 4.2362 4.2362 5.8900 5.8900 6.1915 6.1915 6.5601 6.5601 6.6322 6.6322 7.1446 7.1446 7.3635 7.3635 7.9541 7.9541 8.0288 8.0288 9.0349 9.0349 9.1941 9.1941 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 = 0.4286 0.4286-0.0000 ( 2414 PWs) bands (ev): -5.5340 -5.5340 -5.4485 -5.4485 1.6583 1.6583 1.6782 1.6782 4.0500 4.0500 4.0738 4.0738 4.2129 4.2129 4.4502 4.4502 5.9486 5.9486 5.9594 5.9594 6.0082 6.0082 6.0570 6.0570 7.2850 7.2850 7.5211 7.5211 7.7145 7.7145 7.9009 7.9009 8.7805 8.7805 8.8152 8.8152 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 0.9977 0.9977 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1460 ( 2420 PWs) bands (ev): -5.5224 -5.5224 -5.4520 -5.4520 1.7589 1.7589 1.8066 1.8066 3.6919 3.6919 3.8310 3.8310 4.2714 4.2714 4.3676 4.3676 5.9411 5.9411 6.0548 6.0548 6.0829 6.0829 6.1798 6.1798 7.2438 7.2438 7.5196 7.5196 7.5898 7.5898 7.7695 7.7695 8.8536 8.8536 8.8947 8.8947 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 0.8846 0.8846 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2920 ( 2415 PWs) bands (ev): -5.4973 -5.4973 -5.4640 -5.4640 1.9739 1.9739 2.0919 2.0919 3.2511 3.2511 3.3828 3.3828 4.2056 4.2056 4.2394 4.2394 5.9655 5.9655 6.1745 6.1745 6.2062 6.2062 6.3524 6.3524 7.1428 7.1428 7.3952 7.3952 7.5198 7.5198 7.6312 7.6312 8.9288 8.9288 8.9800 8.9800 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 7.7972 ev ! total energy = -164.46514988 Ry Harris-Foulkes estimate = -164.46514988 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -33.51174436 Ry hartree contribution = 41.15654957 Ry xc contribution = -71.73254207 Ry ewald contribution = -100.37736736 Ry smearing contrib. (-TS) = -0.00004565 Ry convergence has been achieved in 10 iterations Writing output data file FeS.save init_run : 0.82s CPU 0.90s WALL ( 1 calls) electrons : 19.27s CPU 19.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.61s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.42s CPU 15.87s WALL ( 11 calls) sum_band : 3.28s CPU 3.31s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.57s CPU 0.59s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 690 calls) cegterg : 14.47s CPU 14.78s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.32s WALL ( 330 calls) addusdens : 0.24s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 9.25s CPU 9.49s WALL ( 1231 calls) s_psi : 0.73s CPU 0.76s WALL ( 1231 calls) g_psi : 0.02s CPU 0.02s WALL ( 871 calls) cdiaghg : 3.97s CPU 3.97s WALL ( 1171 calls) cegterg:over : 0.31s CPU 0.35s WALL ( 871 calls) cegterg:upda : 0.27s CPU 0.24s WALL ( 871 calls) cegterg:last : 0.08s CPU 0.11s WALL ( 330 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 1171 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 1171 calls) cdiaghg:para : 0.31s CPU 0.25s WALL ( 2342 calls) Called by h_psi: h_psi:vloc : 7.69s CPU 7.90s WALL ( 1231 calls) h_psi:vnl : 1.54s CPU 1.58s WALL ( 1231 calls) add_vuspsi : 0.86s CPU 0.88s WALL ( 1231 calls) General routines calbec : 0.89s CPU 0.91s WALL ( 1561 calls) fft : 0.06s CPU 0.05s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.68s CPU 8.84s WALL ( 158320 calls) interpolate : 0.03s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 3.96s CPU 3.86s WALL ( 158743 calls) PWSCF : 22.50s CPU 24.09s WALL This run was terminated on: 18:24:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=