Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:15 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 55 34 10 1305 646 102 Max 57 35 11 1308 663 104 Sum 1993 1245 373 46995 23545 3723 bravais-lattice index = 14 lattice parameter (alat) = 8.8753 a.u. unit-cell volume = 492.5763 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.875287 celldm(2)= 1.000000 celldm(3)= 0.704574 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 0.704574 ) 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 1.419298 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3522868 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3522868 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3522868 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3522868 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3522868 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3522868 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3522868 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3522868 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2027569), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4055138), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6082707), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2027569), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4055138), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6082707), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2027569), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4055138), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6082707), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2027569), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4055138), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6082707), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2027569), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4055138), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6082707), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2027569), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4055138), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6082707), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 46995 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 23545 G-vectors FFT dimensions: ( 40, 40, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 158, 52) NL pseudopotentials 0.15 Mb ( 79, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1306) G-vector shells 0.00 Mb ( 636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 158, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 43.99893, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 23.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 3.7 secs total energy = -317.02773140 Ry Harris-Foulkes estimate = -317.36111501 Ry estimated scf accuracy < 0.61791988 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.9 secs total energy = -316.82565427 Ry Harris-Foulkes estimate = -317.57727191 Ry estimated scf accuracy < 1.93428960 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.0 secs total energy = -317.25638656 Ry Harris-Foulkes estimate = -317.31326688 Ry estimated scf accuracy < 0.17179863 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.6 secs total energy = -317.27385181 Ry Harris-Foulkes estimate = -317.27827826 Ry estimated scf accuracy < 0.01570832 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.5 total cpu time spent up to now is 11.3 secs total energy = -317.27620642 Ry Harris-Foulkes estimate = -317.27631074 Ry estimated scf accuracy < 0.00028404 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 3.2 total cpu time spent up to now is 13.3 secs total energy = -317.27630935 Ry Harris-Foulkes estimate = -317.27632387 Ry estimated scf accuracy < 0.00004816 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.8 secs total energy = -317.27631739 Ry Harris-Foulkes estimate = -317.27631714 Ry estimated scf accuracy < 0.00000079 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 3.3 total cpu time spent up to now is 16.7 secs total energy = -317.27631758 Ry Harris-Foulkes estimate = -317.27631760 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2911 PWs) bands (ev): -19.0220 -19.0220 -18.3985 -18.3985 -18.3925 -18.3925 -18.3892 -18.3892 -2.4975 -2.4975 -1.3998 -1.3998 -0.8858 -0.8858 -0.4982 -0.4982 -0.4878 -0.4878 -0.4848 -0.4848 -0.3583 -0.3583 -0.3399 -0.3399 0.6240 0.6240 1.0568 1.0568 1.0944 1.0944 1.3819 1.3819 5.0514 5.0514 5.1744 5.1744 5.2511 5.2511 5.2785 5.2785 5.3480 5.3480 5.9238 5.9238 6.0151 6.0151 6.6534 6.6534 6.6932 6.6932 7.3322 7.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0912 0.0912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2028 ( 2934 PWs) bands (ev): -18.9740 -18.9740 -18.4101 -18.4101 -18.3914 -18.3914 -18.3885 -18.3885 -2.3790 -2.3790 -1.3785 -1.3785 -0.7685 -0.7685 -0.6592 -0.6592 -0.6328 -0.6328 -0.6283 -0.6283 -0.1826 -0.1826 -0.1738 -0.1738 0.2951 0.2951 0.9581 0.9581 0.9933 0.9933 1.2898 1.2898 5.0922 5.0922 5.2530 5.2530 5.2851 5.2851 5.3126 5.3126 5.3501 5.3501 5.9636 5.9636 6.0308 6.0308 6.5341 6.5341 6.5744 6.5744 7.2975 7.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4055 ( 2906 PWs) bands (ev): -18.8474 -18.8474 -18.4538 -18.4538 -18.3889 -18.3889 -18.3869 -18.3869 -2.0693 -2.0693 -1.3558 -1.3558 -0.9619 -0.9619 -0.7069 -0.7069 -0.6961 -0.6961 -0.4352 -0.4352 -0.3730 -0.3730 -0.0802 -0.0802 -0.0787 -0.0787 0.7575 0.7575 0.7816 0.7816 1.0106 1.0106 5.1908 5.1908 5.3565 5.3565 5.3793 5.3793 5.4108 5.4108 5.4117 5.4117 5.8252 5.8252 6.2553 6.2553 6.3064 6.3064 6.3502 6.3502 7.0365 7.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6083 ( 2930 PWs) bands (ev): -18.6879 -18.6879 -18.5464 -18.5464 -18.3867 -18.3867 -18.3860 -18.3860 -1.6926 -1.6926 -1.4269 -1.4269 -1.1231 -1.1231 -0.9315 -0.9315 -0.6270 -0.6270 -0.6182 -0.6182 -0.2011 -0.2011 -0.1951 -0.1951 0.0452 0.0452 0.5667 0.5667 0.6574 0.6574 0.6646 0.6646 5.3191 5.3191 5.4126 5.4126 5.4541 5.4541 5.5193 5.5193 5.5366 5.5366 5.6491 5.6491 6.1422 6.1422 6.1581 6.1581 6.4859 6.4859 6.7199 6.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2918 PWs) bands (ev): -18.9694 -18.9694 -18.4872 -18.4872 -18.3867 -18.3867 -18.3647 -18.3647 -2.3291 -2.3291 -1.3843 -1.3843 -0.7990 -0.7990 -0.5676 -0.5676 -0.5024 -0.5024 -0.4546 -0.4546 -0.3416 -0.3416 -0.3193 -0.3193 0.5156 0.5156 0.7725 0.7725 1.0211 1.0211 1.3133 1.3133 5.1398 5.1398 5.2051 5.2051 5.3032 5.3032 5.3307 5.3307 5.4089 5.4089 5.9407 5.9407 6.0380 6.0380 6.6066 6.6066 6.6429 6.6429 7.2081 7.2081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2028 ( 2930 PWs) bands (ev): -18.9248 -18.9248 -18.4806 -18.4806 -18.3876 -18.3876 -18.3757 -18.3757 -2.2224 -2.2224 -1.3542 -1.3542 -0.8131 -0.8131 -0.6663 -0.6663 -0.6551 -0.6551 -0.4341 -0.4341 -0.3060 -0.3060 -0.1682 -0.1682 0.1170 0.1170 0.8408 0.8408 0.9537 0.9537 1.2449 1.2449 5.1709 5.1709 5.2773 5.2773 5.2849 5.2849 5.3374 5.3374 5.4468 5.4468 5.9012 5.9012 6.1351 6.1351 6.4618 6.4618 6.5213 6.5213 7.2052 7.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3459 0.3459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4055 ( 2943 PWs) bands (ev): -18.8078 -18.8078 -18.4761 -18.4761 -18.4044 -18.4044 -18.3910 -18.3910 -1.9526 -1.9526 -1.3107 -1.3107 -1.0519 -1.0519 -0.7365 -0.7365 -0.7106 -0.7106 -0.6280 -0.6280 -0.2402 -0.2402 -0.1170 -0.1170 -0.0906 -0.0906 0.7388 0.7388 0.8026 0.8026 1.0417 1.0417 5.2213 5.2213 5.2736 5.2736 5.3833 5.3833 5.4031 5.4031 5.5324 5.5324 5.7970 5.7970 6.1797 6.1797 6.2062 6.2062 6.4684 6.4684 7.0941 7.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6083 ( 2938 PWs) bands (ev): -18.6617 -18.6617 -18.5360 -18.5360 -18.4104 -18.4104 -18.3991 -18.3991 -1.6400 -1.6400 -1.3794 -1.3794 -1.2316 -1.2316 -1.1204 -1.1204 -0.6339 -0.6339 -0.5740 -0.5740 -0.3055 -0.3055 -0.2164 -0.2164 0.2421 0.2421 0.5929 0.5929 0.6902 0.6902 0.7422 0.7422 5.2913 5.2913 5.3240 5.3240 5.4021 5.4021 5.4467 5.4467 5.6302 5.6302 5.7051 5.7051 6.0124 6.0124 6.0415 6.0415 6.6858 6.6858 6.8979 6.8979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2928 PWs) bands (ev): -18.8287 -18.8287 -18.6470 -18.6470 -18.3761 -18.3761 -18.3654 -18.3654 -1.9059 -1.9059 -1.4948 -1.4948 -0.6233 -0.6233 -0.5919 -0.5919 -0.5699 -0.5699 -0.5387 -0.5387 -0.2701 -0.2701 -0.0598 -0.0598 0.1628 0.1628 0.2531 0.2531 1.0009 1.0009 1.1416 1.1416 5.2504 5.2504 5.2557 5.2557 5.3982 5.3982 5.4173 5.4173 5.5658 5.5658 5.7653 5.7653 6.3877 6.3877 6.5283 6.5283 6.5481 6.5481 6.8496 6.8496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2028 ( 2938 PWs) bands (ev): -18.7935 -18.7935 -18.6254 -18.6254 -18.3816 -18.3816 -18.3755 -18.3755 -1.8217 -1.8217 -1.4338 -1.4338 -0.7891 -0.7891 -0.6951 -0.6951 -0.6232 -0.6232 -0.5586 -0.5586 -0.2894 -0.2894 -0.1858 -0.1858 0.0338 0.0338 0.4848 0.4848 0.9878 0.9878 1.1195 1.1195 5.2887 5.2887 5.3156 5.3156 5.3536 5.3536 5.3882 5.3882 5.5931 5.5931 5.7528 5.7528 6.3117 6.3117 6.3431 6.3431 6.5643 6.5643 6.9227 6.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4055 ( 2935 PWs) bands (ev): -18.7030 -18.7030 -18.5728 -18.5728 -18.4079 -18.4079 -18.3992 -18.3992 -1.6348 -1.6348 -1.2998 -1.2998 -1.1485 -1.1485 -1.0533 -1.0533 -0.6994 -0.6994 -0.6086 -0.6086 -0.3844 -0.3844 -0.2962 -0.2962 0.2692 0.2692 0.5954 0.5954 0.9069 0.9069 1.0186 1.0186 5.2356 5.2356 5.2807 5.2807 5.3864 5.3864 5.4173 5.4173 5.6463 5.6463 5.7336 5.7336 6.0420 6.0420 6.0757 6.0757 6.7676 6.7676 7.0315 7.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6083 ( 2954 PWs) bands (ev): -18.5948 -18.5948 -18.5308 -18.5308 -18.4510 -18.4510 -18.4308 -18.4308 -1.5561 -1.5561 -1.4466 -1.4466 -1.2727 -1.2727 -1.2118 -1.2118 -0.7014 -0.7014 -0.5670 -0.5670 -0.4321 -0.4321 -0.3013 -0.3013 0.4735 0.4735 0.5539 0.5539 0.8207 0.8207 0.8931 0.8931 5.1751 5.1751 5.2020 5.2020 5.4059 5.4059 5.4416 5.4416 5.6844 5.6844 5.7315 5.7315 5.8956 5.8956 5.9255 5.9255 6.9678 6.9678 7.0624 7.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4445 0.4445 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2918 PWs) bands (ev): -18.9227 -18.9227 -18.5208 -18.5208 -18.4054 -18.4054 -18.3632 -18.3632 -2.2366 -2.2366 -1.4059 -1.4059 -0.7225 -0.7225 -0.5958 -0.5958 -0.5745 -0.5745 -0.5045 -0.5045 -0.2413 -0.2413 -0.1744 -0.1744 0.4311 0.4311 0.6124 0.6124 0.9580 0.9580 1.2371 1.2371 5.1193 5.1193 5.2461 5.2461 5.2778 5.2778 5.4022 5.4022 5.4646 5.4646 5.8919 5.8919 6.0869 6.0869 6.5368 6.5368 6.6729 6.6729 7.0743 7.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5122 0.5122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2028 ( 2938 PWs) bands (ev): -18.8813 -18.8813 -18.5118 -18.5118 -18.4041 -18.4041 -18.3744 -18.3744 -2.1502 -2.1502 -1.3646 -1.3646 -0.8474 -0.8474 -0.7031 -0.7031 -0.6505 -0.6505 -0.3436 -0.3436 -0.3034 -0.3034 -0.1080 -0.1080 0.0560 0.0560 0.7796 0.7796 0.8890 0.8890 1.1898 1.1898 5.1639 5.1639 5.2537 5.2537 5.3147 5.3147 5.4062 5.4062 5.4867 5.4867 5.8543 5.8543 6.1839 6.1839 6.3797 6.3797 6.5521 6.5521 7.0982 7.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4055 ( 2940 PWs) bands (ev): -18.7737 -18.7737 -18.4973 -18.4973 -18.4078 -18.4078 -18.4013 -18.4013 -1.9514 -1.9514 -1.3057 -1.3057 -0.9773 -0.9773 -0.9438 -0.9438 -0.8520 -0.8520 -0.5352 -0.5352 -0.1632 -0.1632 -0.0971 -0.0971 -0.0148 -0.0148 0.7424 0.7424 0.7939 0.7939 1.0541 1.0541 5.2065 5.2065 5.2795 5.2795 5.3968 5.3968 5.4312 5.4312 5.5385 5.5385 5.7733 5.7733 6.0524 6.0524 6.3116 6.3116 6.4698 6.4698 7.0797 7.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6083 ( 2949 PWs) bands (ev): -18.6428 -18.6428 -18.5281 -18.5281 -18.4361 -18.4361 -18.3991 -18.3991 -1.7937 -1.7937 -1.3437 -1.3437 -1.2042 -1.2042 -1.0901 -1.0901 -0.9355 -0.9355 -0.4623 -0.4623 -0.2708 -0.2708 -0.2037 -0.2037 0.3522 0.3522 0.6655 0.6655 0.7054 0.7054 0.8238 0.8238 5.2350 5.2350 5.3412 5.3412 5.4054 5.4054 5.4759 5.4759 5.5374 5.5374 5.7546 5.7546 5.8941 5.8941 6.1415 6.1415 6.6452 6.6452 7.0052 7.0052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4713 0.4713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2941 PWs) bands (ev): -18.7985 -18.7985 -18.6422 -18.6422 -18.3996 -18.3996 -18.3782 -18.3782 -1.9808 -1.9808 -1.6383 -1.6383 -0.5676 -0.5676 -0.5442 -0.5442 -0.5294 -0.5294 -0.5211 -0.5211 -0.0462 -0.0462 -0.0324 -0.0324 0.2127 0.2127 0.2494 0.2494 0.8997 0.8997 1.0483 1.0483 5.1748 5.1748 5.2479 5.2479 5.3259 5.3259 5.4111 5.4111 5.5897 5.5897 5.7533 5.7533 6.3346 6.3346 6.5388 6.5388 6.6196 6.6196 6.7323 6.7323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2028 ( 2950 PWs) bands (ev): -18.7663 -18.7663 -18.6224 -18.6224 -18.4018 -18.4018 -18.3861 -18.3861 -1.9277 -1.9277 -1.5988 -1.5988 -0.8320 -0.8320 -0.7513 -0.7513 -0.5190 -0.5190 -0.3590 -0.3590 -0.1384 -0.1384 -0.0766 -0.0766 0.0644 0.0644 0.4871 0.4871 0.8942 0.8942 1.0406 1.0406 5.2216 5.2216 5.2874 5.2874 5.3260 5.3260 5.4013 5.4013 5.5934 5.5934 5.7310 5.7310 6.3213 6.3213 6.4068 6.4068 6.5440 6.5440 6.8191 6.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4055 ( 2950 PWs) bands (ev): -18.6846 -18.6846 -18.5758 -18.5758 -18.4125 -18.4125 -18.4086 -18.4086 -1.8378 -1.8378 -1.5607 -1.5607 -1.0719 -1.0719 -1.0584 -1.0584 -0.6337 -0.6337 -0.4729 -0.4729 -0.2515 -0.2515 -0.1814 -0.1814 0.3141 0.3141 0.6218 0.6218 0.8761 0.8761 1.0058 1.0058 5.2293 5.2293 5.3033 5.3033 5.3722 5.3722 5.4140 5.4140 5.6094 5.6094 5.7032 5.7032 6.0513 6.0513 6.1952 6.1952 6.6919 6.6919 6.9479 6.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6083 ( 2949 PWs) bands (ev): -18.5937 -18.5937 -18.5388 -18.5388 -18.4503 -18.4503 -18.4217 -18.4217 -1.8342 -1.8342 -1.6491 -1.6491 -1.2322 -1.2322 -1.1464 -1.1464 -0.6632 -0.6632 -0.4553 -0.4553 -0.3633 -0.3633 -0.2994 -0.2994 0.5599 0.5599 0.6620 0.6620 0.8587 0.8587 0.9327 0.9327 5.1990 5.1990 5.2709 5.2709 5.4039 5.4039 5.4404 5.4404 5.6156 5.6156 5.7212 5.7212 5.8978 5.8978 6.0247 6.0247 6.8385 6.8385 7.0199 7.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4043 0.4043 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2924 PWs) bands (ev): -18.7242 -18.7242 -18.6563 -18.6563 -18.4287 -18.4287 -18.4115 -18.4115 -2.0244 -2.0244 -1.8948 -1.8948 -0.5505 -0.5505 -0.5343 -0.5343 -0.3969 -0.3969 -0.3537 -0.3537 0.0362 0.0362 0.1341 0.1341 0.2807 0.2807 0.3975 0.3975 0.7051 0.7051 0.8328 0.8328 5.1076 5.1076 5.1609 5.1609 5.2807 5.2807 5.3287 5.3287 5.6484 5.6484 5.7109 5.7109 6.3427 6.3427 6.4933 6.4933 6.6259 6.6259 6.6753 6.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2028 ( 2935 PWs) bands (ev): -18.6993 -18.6993 -18.6375 -18.6375 -18.4269 -18.4269 -18.4136 -18.4136 -2.0000 -2.0000 -1.8753 -1.8753 -0.8738 -0.8738 -0.8412 -0.8412 -0.2135 -0.2135 -0.1265 -0.1265 -0.0514 -0.0514 0.0141 0.0141 0.2867 0.2867 0.4946 0.4946 0.7169 0.7169 0.8449 0.8449 5.1682 5.1682 5.2197 5.2197 5.3002 5.3002 5.3522 5.3522 5.6195 5.6195 5.6751 5.6751 6.4052 6.4052 6.4666 6.4666 6.5466 6.5466 6.6235 6.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4055 ( 2953 PWs) bands (ev): -18.6395 -18.6395 -18.5954 -18.5954 -18.4230 -18.4230 -18.4215 -18.4215 -1.9805 -1.9805 -1.8757 -1.8757 -1.1365 -1.1365 -1.1331 -1.1331 -0.3814 -0.3814 -0.3630 -0.3630 -0.1285 -0.1285 -0.0298 -0.0298 0.5082 0.5082 0.7334 0.7334 0.7573 0.7573 0.9158 0.9158 5.2714 5.2714 5.3091 5.3091 5.3456 5.3456 5.4186 5.4186 5.5519 5.5519 5.6197 5.6197 6.1864 6.1864 6.2951 6.2951 6.6125 6.6125 6.7533 6.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6083 ( 2944 PWs) bands (ev): -18.5840 -18.5840 -18.5622 -18.5622 -18.4339 -18.4339 -18.4197 -18.4197 -2.0164 -2.0164 -1.9373 -1.9373 -1.2716 -1.2716 -1.2413 -1.2413 -0.4721 -0.4721 -0.4428 -0.4428 -0.3060 -0.3060 -0.1847 -0.1847 0.7373 0.7373 0.7926 0.7926 0.9269 0.9269 0.9780 0.9780 5.2940 5.2940 5.3717 5.3717 5.4011 5.4011 5.4545 5.4545 5.5031 5.5031 5.6278 5.6278 6.0116 6.0116 6.1220 6.1220 6.7056 6.7056 6.8436 6.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8925 ev ! total energy = -317.27631759 Ry Harris-Foulkes estimate = -317.27631759 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.38737304 Ry hartree contribution = 87.49052295 Ry xc contribution = -99.70504156 Ry ewald contribution = -201.67402761 Ry smearing contrib. (-TS) = -0.00039833 Ry convergence has been achieved in 9 iterations Writing output data file FeF2.save init_run : 0.72s CPU 0.92s WALL ( 1 calls) electrons : 15.36s CPU 15.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.74s CPU 13.20s WALL ( 9 calls) sum_band : 2.21s CPU 2.27s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.36s CPU 0.37s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 456 calls) cegterg : 12.22s CPU 12.48s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.52s WALL ( 216 calls) addusdens : 0.17s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 7.43s CPU 7.65s WALL ( 773 calls) s_psi : 0.41s CPU 0.48s WALL ( 773 calls) g_psi : 0.02s CPU 0.02s WALL ( 533 calls) cdiaghg : 3.62s CPU 3.69s WALL ( 749 calls) cegterg:over : 0.39s CPU 0.37s WALL ( 533 calls) cegterg:upda : 0.25s CPU 0.26s WALL ( 533 calls) cegterg:last : 0.13s CPU 0.13s WALL ( 216 calls) cdiaghg:chol : 0.21s CPU 0.21s WALL ( 749 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 749 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 1498 calls) Called by h_psi: h_psi:vloc : 6.30s CPU 6.43s WALL ( 773 calls) h_psi:vnl : 1.12s CPU 1.20s WALL ( 773 calls) add_vuspsi : 0.56s CPU 0.58s WALL ( 773 calls) General routines calbec : 0.74s CPU 0.81s WALL ( 989 calls) fft : 0.06s CPU 0.05s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 7.12s CPU 7.26s WALL ( 139348 calls) interpolate : 0.04s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.36s CPU 3.59s WALL ( 139718 calls) PWSCF : 18.11s CPU 19.75s WALL This run was terminated on: 17:56:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=