Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 5:59 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 33 25 7 1227 827 131 Max 34 26 8 1232 846 138 Sum 1209 927 273 44247 30059 4815 bravais-lattice index = 14 lattice parameter (alat) = 6.2176 a.u. unit-cell volume = 713.6465 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 6.217576 celldm(2)= 1.642149 celldm(3)= 1.808036 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 1.642149 0.000000 ) a(3) = ( 0.000000 0.000000 1.808036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.608958 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553086 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8210747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9040180 ) 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 ) ( 0.8210747 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9040180 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8210747 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9040180 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8210747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9040180 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1382716), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2765432), wk = 0.0089286 k( 4) = ( 0.0000000 0.1522395 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1522395 0.1382716), wk = 0.0357143 k( 6) = ( 0.0000000 0.1522395 -0.2765432), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3044790 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3044790 0.1382716), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3044790 -0.2765432), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1382716), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2765432), wk = 0.0178571 k( 13) = ( 0.1428571 0.1522395 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1522395 0.1382716), wk = 0.0714286 k( 15) = ( 0.1428571 0.1522395 -0.2765432), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3044790 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3044790 0.1382716), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3044790 -0.2765432), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1382716), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2765432), wk = 0.0178571 k( 22) = ( 0.2857143 0.1522395 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1522395 0.1382716), wk = 0.0714286 k( 24) = ( 0.2857143 0.1522395 -0.2765432), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3044790 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3044790 0.1382716), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3044790 -0.2765432), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1382716), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2765432), wk = 0.0178571 k( 31) = ( 0.4285714 0.1522395 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1522395 0.1382716), wk = 0.0714286 k( 33) = ( 0.4285714 0.1522395 -0.2765432), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3044790 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3044790 0.1382716), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3044790 -0.2765432), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 44247 G-vectors FFT dimensions: ( 32, 54, 60) Smooth grid: 30059 G-vectors FFT dimensions: ( 27, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 214, 62) NL pseudopotentials 0.31 Mb ( 107, 192) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1232) G-vector shells 0.00 Mb ( 633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 214, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 51.99695, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.5 total cpu time spent up to now is 11.8 secs total energy = -326.80996350 Ry Harris-Foulkes estimate = -326.92276936 Ry estimated scf accuracy < 0.19287611 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.4 secs total energy = -326.71427320 Ry Harris-Foulkes estimate = -326.96672780 Ry estimated scf accuracy < 0.76323452 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 22.9 secs total energy = -326.84592999 Ry Harris-Foulkes estimate = -326.88723932 Ry estimated scf accuracy < 0.16134369 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -326.86507691 Ry Harris-Foulkes estimate = -326.86599454 Ry estimated scf accuracy < 0.00186869 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 4.4 total cpu time spent up to now is 34.1 secs total energy = -326.86697613 Ry Harris-Foulkes estimate = -326.86720606 Ry estimated scf accuracy < 0.00085181 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.4 total cpu time spent up to now is 38.0 secs total energy = -326.86707220 Ry Harris-Foulkes estimate = -326.86707341 Ry estimated scf accuracy < 0.00000370 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 5.1 total cpu time spent up to now is 45.5 secs total energy = -326.86708000 Ry Harris-Foulkes estimate = -326.86708170 Ry estimated scf accuracy < 0.00000553 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 2.4 total cpu time spent up to now is 49.5 secs total energy = -326.86708071 Ry Harris-Foulkes estimate = -326.86708072 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 4.7 total cpu time spent up to now is 56.9 secs total energy = -326.86708074 Ry Harris-Foulkes estimate = -326.86708075 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3747 PWs) bands (ev): -2.2828 -2.2828 0.0404 0.0404 1.3934 1.3934 1.4924 1.4924 5.4102 5.4102 5.5585 5.5585 7.8625 7.8625 7.9515 7.9515 8.3733 8.3733 9.1495 9.1495 9.3415 9.3415 9.4751 9.4751 9.8518 9.8518 10.1563 10.1563 10.5305 10.5305 10.8555 10.8555 11.0606 11.0606 11.2714 11.2714 11.3593 11.3593 11.4408 11.4408 11.5049 11.5049 11.7217 11.7217 11.7562 11.7562 11.9157 11.9157 12.0855 12.0855 12.1982 12.1982 12.3927 12.3927 12.9427 12.9427 13.7103 13.7103 14.0696 14.0696 15.2472 15.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7404 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1383 ( 3746 PWs) bands (ev): -2.0587 -2.0587 -0.5346 -0.5346 1.4752 1.4752 1.6696 1.6696 5.1924 5.1924 6.6152 6.6152 6.8670 6.8670 8.1461 8.1461 8.7178 8.7178 9.2303 9.2303 9.3838 9.3838 9.6325 9.6325 9.9873 9.9873 10.0642 10.0642 10.4690 10.4690 10.5964 10.5964 10.8660 10.8660 11.0666 11.0666 11.1330 11.1330 11.3611 11.3611 11.5945 11.5945 11.6647 11.6647 11.7213 11.7213 11.8951 11.8951 12.1164 12.1164 12.2115 12.2115 12.8182 12.8182 13.0508 13.0508 13.8259 13.8259 13.9305 13.9305 14.8476 14.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2765 ( 3760 PWs) bands (ev): -1.4237 -1.4237 -1.4237 -1.4237 1.6479 1.6479 1.6479 1.6479 5.7476 5.7476 5.7476 5.7476 8.0927 8.0927 8.0927 8.0927 8.8976 8.8976 8.8976 8.8976 9.3762 9.3762 9.3762 9.3762 10.1026 10.1026 10.1026 10.1026 10.4588 10.4588 10.4588 10.4588 10.6295 10.6295 10.6295 10.6295 11.2397 11.2397 11.2397 11.2397 11.5577 11.5577 11.5577 11.5577 11.9024 11.9024 11.9024 11.9024 12.0381 12.0381 12.0381 12.0381 13.3731 13.3731 13.3731 13.3731 13.8662 13.8662 13.8662 13.8662 14.4791 14.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1522-0.0000 ( 3764 PWs) bands (ev): -2.0073 -2.0073 -0.3011 -0.3011 1.1302 1.1302 1.4333 1.4333 5.3941 5.3941 6.4188 6.4188 6.8015 6.8015 8.4151 8.4151 9.1347 9.1347 9.1586 9.1586 9.4664 9.4664 9.6543 9.6543 9.9723 9.9723 10.0349 10.0349 10.2504 10.2504 10.6205 10.6205 10.9602 10.9602 11.0936 11.0936 11.1816 11.1816 11.3097 11.3097 11.4300 11.4300 11.7591 11.7591 11.8943 11.8943 12.1163 12.1163 12.2057 12.2057 12.3869 12.3869 12.7507 12.7507 12.9558 12.9558 13.8232 13.8232 14.4838 14.4838 14.7193 14.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8133 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1522 0.1383 ( 3777 PWs) bands (ev): -1.7968 -1.7968 -0.5466 -0.5466 0.8978 0.8978 1.4334 1.4334 5.7586 5.7586 6.7152 6.7152 7.0547 7.0547 8.2252 8.2252 9.1990 9.1990 9.2431 9.2431 9.3499 9.3499 9.6075 9.6075 9.9140 9.9140 10.1458 10.1458 10.1978 10.1978 10.3845 10.3845 10.8184 10.8184 10.9112 10.9112 11.1479 11.1479 11.3437 11.3437 11.4163 11.4163 11.6138 11.6138 11.9372 11.9372 11.9960 11.9960 12.1151 12.1151 12.2910 12.2910 13.0442 13.0442 13.3270 13.3270 13.7335 13.7335 14.4556 14.4556 14.8181 14.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1522-0.2765 ( 3782 PWs) bands (ev): -1.2211 -1.2211 -1.2211 -1.2211 1.0871 1.0871 1.0871 1.0871 6.4410 6.4410 6.4410 6.4410 7.9367 7.9367 7.9367 7.9367 9.1340 9.1340 9.1340 9.1340 9.4457 9.4457 9.4457 9.4457 9.8123 9.8123 9.8123 9.8123 10.4708 10.4708 10.4708 10.4708 10.6042 10.6042 10.6042 10.6042 11.2737 11.2737 11.2737 11.2737 11.3898 11.3898 11.3898 11.3898 11.9790 11.9790 11.9790 11.9790 12.1414 12.1414 12.1414 12.1414 13.3283 13.3283 13.3283 13.3283 14.2771 14.2771 14.2772 14.2772 14.4581 14.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3045 0.0000 ( 3754 PWs) bands (ev): -1.2402 -1.2402 -1.2402 -1.2402 1.2251 1.2251 1.2251 1.2251 5.6644 5.6644 5.6644 5.6644 8.3407 8.3407 8.3407 8.3407 9.4044 9.4044 9.4044 9.4044 9.4570 9.4570 9.4570 9.4570 9.9286 9.9286 9.9286 9.9286 10.2671 10.2671 10.2671 10.2671 10.7783 10.7783 10.7783 10.7783 11.3413 11.3413 11.3413 11.3413 11.4625 11.4625 11.4625 11.4625 12.1583 12.1583 12.1583 12.1583 12.2087 12.2087 12.2087 12.2087 13.1459 13.1459 13.1459 13.1459 14.2294 14.2294 14.2294 14.2294 14.8391 14.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3045 0.1383 ( 3760 PWs) bands (ev): -1.1036 -1.1036 -1.1036 -1.1036 0.8707 0.8707 0.8707 0.8707 6.2769 6.2769 6.2769 6.2769 8.2725 8.2725 8.2725 8.2725 9.1065 9.1065 9.1065 9.1065 9.4927 9.4927 9.4927 9.4927 9.9796 9.9796 9.9796 9.9796 10.2741 10.2741 10.2741 10.2741 10.6909 10.6909 10.6909 10.6909 11.3364 11.3364 11.3364 11.3364 11.4363 11.4363 11.4363 11.4363 12.0164 12.0164 12.0164 12.0164 12.2279 12.2279 12.2279 12.2279 13.3686 13.3686 13.3686 13.3686 14.3878 14.3878 14.3878 14.3878 14.5847 14.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3045-0.2765 ( 3788 PWs) bands (ev): -0.9217 -0.9217 -0.9217 -0.9217 0.5031 0.5031 0.5031 0.5031 7.2757 7.2757 7.2757 7.2757 7.7449 7.7449 7.7449 7.7449 8.8214 8.8214 8.8214 8.8214 9.5403 9.5403 9.5403 9.5403 10.0972 10.0972 10.0972 10.0972 10.2789 10.2789 10.2789 10.2789 10.5922 10.5922 10.5922 10.5922 11.3075 11.3075 11.3075 11.3075 11.4140 11.4140 11.4140 11.4140 11.8692 11.8692 11.8692 11.8692 12.2975 12.2975 12.2975 12.2975 13.5517 13.5517 13.5517 13.5517 14.1587 14.1587 14.1587 14.1587 15.1759 15.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3749 PWs) bands (ev): -2.0230 -2.0230 0.2261 0.2261 1.4973 1.4973 1.6195 1.6195 5.6465 5.6465 5.7344 5.7344 7.7653 7.7653 8.0635 8.0635 8.4309 8.4309 8.5256 8.5256 8.9043 8.9043 9.3442 9.3442 9.4551 9.4551 10.0648 10.0648 10.5600 10.5600 10.5857 10.5857 10.9032 10.9032 10.9734 10.9734 11.2530 11.2530 11.3542 11.3542 11.4137 11.4137 11.7704 11.7704 11.9861 11.9861 12.0699 12.0699 12.1143 12.1143 12.2590 12.2590 12.3873 12.3873 13.0104 13.0104 13.9618 13.9618 14.0503 14.0503 14.4199 14.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8092 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1383 ( 3755 PWs) bands (ev): -1.8031 -1.8031 -0.3199 -0.3199 1.5721 1.5721 1.7625 1.7625 5.4438 5.4438 6.7993 6.7993 7.0987 7.0987 7.8983 7.8983 8.6174 8.6174 8.6799 8.6799 8.8569 8.8569 9.5621 9.5621 9.6095 9.6095 9.8358 9.8358 10.4158 10.4158 10.4700 10.4700 10.5262 10.5262 10.8839 10.8839 11.2705 11.2705 11.4034 11.4034 11.5244 11.5244 11.8763 11.8763 11.8901 11.8901 11.9887 11.9887 12.0871 12.0871 12.2679 12.2679 12.5929 12.5929 13.1070 13.1070 13.7739 13.7739 14.0876 14.0876 14.3213 14.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2765 ( 3752 PWs) bands (ev): -1.1817 -1.1817 -1.1816 -1.1816 1.7302 1.7302 1.7314 1.7314 6.0101 6.0101 6.0183 6.0183 8.0931 8.0931 8.1145 8.1145 8.6159 8.6159 8.6348 8.6348 8.8788 8.8788 8.8909 8.8909 9.7809 9.7809 9.8122 9.8122 10.2737 10.2737 10.2767 10.2767 10.4886 10.4886 10.5093 10.5093 11.3921 11.3921 11.4483 11.4483 11.7063 11.7063 11.7211 11.7211 11.8575 11.8575 11.8778 11.8778 12.1094 12.1094 12.1224 12.1224 13.2030 13.2030 13.2493 13.2493 13.4926 13.4926 13.5024 13.5024 15.1941 15.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522-0.0000 ( 3755 PWs) bands (ev): -1.7536 -1.7536 -0.1007 -0.1007 1.2629 1.2629 1.5567 1.5567 5.6306 5.6306 6.5370 6.5370 6.9200 6.9200 8.1992 8.1992 8.8326 8.8326 8.8580 8.8580 9.1070 9.1070 9.4049 9.4049 9.4905 9.4905 10.0002 10.0002 10.1850 10.1850 10.4243 10.4243 10.9961 10.9961 11.0294 11.0294 11.1373 11.1373 11.1734 11.1734 11.4454 11.4454 11.7783 11.7783 11.8788 11.8788 12.1329 12.1329 12.3444 12.3444 12.3863 12.3863 12.4539 12.4539 13.0128 13.0128 14.0603 14.0603 14.2938 14.2938 14.5343 14.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.8199 0.8199 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522 0.1383 ( 3763 PWs) bands (ev): -1.5476 -1.5476 -0.3357 -0.3357 1.0564 1.0564 1.5448 1.5448 5.9762 5.9762 6.8159 6.8159 7.0654 7.0654 8.2230 8.2230 8.6872 8.6872 8.8017 8.8017 9.1152 9.1152 9.4509 9.4509 9.5467 9.5467 9.8797 9.8797 9.9922 9.9922 10.4243 10.4243 10.8696 10.8696 10.9528 10.9528 11.1669 11.1669 11.2266 11.2266 11.3835 11.3835 11.7488 11.7488 11.9098 11.9098 12.0442 12.0442 12.2028 12.2028 12.3007 12.3007 12.8584 12.8584 13.1147 13.1147 13.8038 13.8038 14.0937 14.0937 14.6100 14.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522-0.2765 ( 3768 PWs) bands (ev): -0.9864 -0.9864 -0.9863 -0.9863 1.2282 1.2282 1.2287 1.2287 6.5524 6.5524 6.5578 6.5578 7.9932 7.9932 7.9987 7.9987 8.4590 8.4590 8.4914 8.4914 9.3098 9.3098 9.3459 9.3459 9.8033 9.8033 9.8105 9.8105 9.9943 9.9943 10.0130 10.0130 10.8460 10.8460 10.8542 10.8542 11.1188 11.1188 11.1398 11.1398 11.5907 11.5907 11.6114 11.6114 11.9896 11.9896 12.0052 12.0052 12.1682 12.1682 12.1735 12.1735 13.2401 13.2401 13.2714 13.2714 13.6207 13.6207 13.6388 13.6388 14.6418 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3045 0.0000 ( 3756 PWs) bands (ev): -1.0067 -1.0067 -1.0061 -1.0061 1.3524 1.3524 1.3572 1.3572 5.8936 5.8936 5.9005 5.9005 8.2404 8.2404 8.2423 8.2423 8.6227 8.6227 8.6707 8.6707 9.4026 9.4026 9.4167 9.4167 9.7813 9.7813 9.8152 9.8152 10.0758 10.0758 10.1081 10.1081 10.9533 10.9533 10.9818 10.9818 11.0847 11.0847 11.1003 11.1003 11.5323 11.5323 11.5497 11.5497 12.1201 12.1201 12.1618 12.1618 12.3121 12.3121 12.3310 12.3310 13.0045 13.0045 13.0195 13.0195 13.6537 13.6537 13.6764 13.6764 15.1418 15.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3045 0.1383 ( 3774 PWs) bands (ev): -0.8749 -0.8749 -0.8745 -0.8745 1.0297 1.0297 1.0327 1.0327 6.4089 6.4089 6.4193 6.4193 8.0739 8.0739 8.0769 8.0769 8.6703 8.6703 8.7130 8.7130 9.3384 9.3384 9.3419 9.3419 9.7760 9.7760 9.8016 9.8016 10.1171 10.1171 10.1587 10.1587 10.9155 10.9155 10.9386 10.9386 11.0901 11.0901 11.1202 11.1202 11.4721 11.4721 11.4967 11.4967 12.0493 12.0493 12.0777 12.0777 12.2559 12.2559 12.2648 12.2648 13.2826 13.2826 13.2942 13.2942 13.7300 13.7300 13.7547 13.7547 14.4461 14.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3045-0.2765 ( 3784 PWs) bands (ev): -0.7006 -0.7006 -0.7006 -0.7006 0.6900 0.6900 0.6900 0.6900 7.3454 7.3454 7.3454 7.3454 7.4332 7.4332 7.4332 7.4332 8.7832 8.7832 8.7832 8.7832 9.2080 9.2080 9.2080 9.2080 9.8457 9.8457 9.8457 9.8457 10.2304 10.2304 10.2304 10.2304 10.8588 10.8588 10.8588 10.8588 11.1491 11.1491 11.1491 11.1491 11.3723 11.3723 11.3723 11.3723 11.9323 11.9323 11.9323 11.9323 12.3541 12.3541 12.3541 12.3541 13.5804 13.5804 13.5804 13.5804 13.6660 13.6660 13.6660 13.6660 14.0807 14.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3749 PWs) bands (ev): -1.2668 -1.2668 0.7374 0.7374 1.7255 1.7255 1.7515 1.7515 6.0226 6.0226 6.1732 6.1732 7.1041 7.1041 7.5973 7.5973 7.6578 7.6578 8.3381 8.3381 8.9751 8.9751 9.1322 9.1322 9.2706 9.2706 9.5911 9.5911 10.0128 10.0128 10.0994 10.0994 10.5298 10.5298 10.8117 10.8117 11.2717 11.2717 11.3427 11.3427 11.5592 11.5592 11.7815 11.7815 11.8225 11.8225 12.0104 12.0104 12.1954 12.1954 12.3807 12.3807 12.5280 12.5280 13.1216 13.1216 13.5072 13.5072 13.8004 13.8004 13.8284 13.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8729 0.8729 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1383 ( 3742 PWs) bands (ev): -1.0611 -1.0611 0.2807 0.2807 1.7651 1.7651 1.8356 1.8356 6.1266 6.1266 6.5009 6.5009 7.2681 7.2681 7.3230 7.3230 7.7267 7.7267 8.1481 8.1481 8.7648 8.7648 9.1147 9.1147 9.4748 9.4748 9.5380 9.5380 10.0579 10.0579 10.1029 10.1029 10.3253 10.3253 10.7995 10.7995 11.1579 11.1579 11.5732 11.5732 11.6206 11.6206 11.7116 11.7116 11.9203 11.9203 12.0326 12.0326 12.2379 12.2379 12.3695 12.3695 12.4417 12.4417 13.1510 13.1510 13.1838 13.1838 13.9147 13.9147 14.3467 14.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9398 0.9398 0.0718 0.0718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2765 ( 3760 PWs) bands (ev): -0.4872 -0.4872 -0.4869 -0.4869 1.8379 1.8379 1.8403 1.8403 6.7324 6.7324 6.7410 6.7410 6.7962 6.7962 6.8370 6.8370 8.1639 8.1639 8.1716 8.1716 8.8991 8.8991 8.9218 8.9218 9.5368 9.5368 9.5632 9.5632 9.9667 9.9667 9.9898 9.9898 10.3735 10.3735 10.3847 10.3847 11.3959 11.3959 11.4467 11.4467 11.7972 11.7972 11.8105 11.8105 11.9331 11.9331 11.9837 11.9837 12.1961 12.1961 12.2330 12.2330 12.7828 12.7828 12.8127 12.8127 13.5155 13.5155 13.5347 13.5347 14.3320 14.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1522-0.0000 ( 3764 PWs) bands (ev): -1.0179 -1.0179 0.4565 0.4565 1.5608 1.5608 1.7159 1.7159 6.2675 6.2675 6.6520 6.6520 6.7875 6.7875 6.8901 6.8901 8.3446 8.3446 8.4001 8.4001 9.0010 9.0010 9.0500 9.0500 9.2559 9.2559 9.4634 9.4634 9.9013 9.9013 9.9484 9.9484 10.7321 10.7321 10.7712 10.7712 11.1164 11.1164 11.4188 11.4188 11.5996 11.5996 11.6516 11.6516 11.7736 11.7736 12.1312 12.1312 12.3802 12.3802 12.4268 12.4268 12.6223 12.6223 13.0269 13.0269 13.4026 13.4026 13.8116 13.8116 14.0560 14.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8772 0.8772 0.1878 0.1878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1522 0.1383 ( 3758 PWs) bands (ev): -0.8274 -0.8274 0.2550 0.2550 1.4167 1.4167 1.7110 1.7110 6.3374 6.3374 6.4307 6.4307 6.9216 6.9216 7.3369 7.3369 8.0900 8.0900 8.4279 8.4279 8.8892 8.8892 9.2178 9.2178 9.3349 9.3349 9.5296 9.5296 9.8393 9.8393 10.0428 10.0428 10.5843 10.5843 10.8958 10.8958 11.0524 11.0524 11.3706 11.3706 11.6001 11.6001 11.7795 11.7795 11.8371 11.8371 12.0778 12.0778 12.2877 12.2877 12.4228 12.4228 12.6415 12.6415 13.1063 13.1063 13.2463 13.2463 13.7884 13.7884 14.0909 14.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2367 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1522-0.2765 ( 3752 PWs) bands (ev): -0.3166 -0.3166 -0.3163 -0.3163 1.5198 1.5198 1.5213 1.5213 6.3348 6.3348 6.3416 6.3416 7.2829 7.2829 7.2923 7.2923 8.3179 8.3179 8.3337 8.3337 8.9088 8.9088 8.9314 8.9314 9.7059 9.7059 9.7235 9.7235 9.8097 9.8097 9.8368 9.8368 10.6439 10.6439 10.6479 10.6479 11.2309 11.2309 11.2619 11.2619 11.7037 11.7037 11.7268 11.7268 12.0606 12.0606 12.0683 12.0683 12.2269 12.2269 12.2458 12.2458 12.8534 12.8534 12.8682 12.8682 13.4494 13.4494 13.4782 13.4782 14.2430 14.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3045 0.0000 ( 3752 PWs) bands (ev): -0.3395 -0.3395 -0.3377 -0.3377 1.5979 1.5979 1.6065 1.6065 6.3650 6.3650 6.4137 6.4137 7.3281 7.3281 7.4168 7.4168 7.6721 7.6721 7.6842 7.6842 9.2217 9.2217 9.2222 9.2222 9.5782 9.5782 9.6173 9.6173 9.8296 9.8296 9.8639 9.8639 10.7455 10.7455 10.7493 10.7493 11.0924 11.0924 11.0983 11.0983 11.6961 11.6961 11.7142 11.7142 12.0444 12.0444 12.0505 12.0505 12.5113 12.5113 12.5269 12.5269 12.7353 12.7353 12.7549 12.7549 13.7167 13.7167 13.7270 13.7270 14.1343 14.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 = 0.2857-0.3045 0.1383 ( 3764 PWs) bands (ev): -0.2240 -0.2240 -0.2228 -0.2228 1.3823 1.3823 1.3879 1.3879 6.2988 6.2988 6.3197 6.3197 7.3611 7.3611 7.3635 7.3635 8.0003 8.0003 8.0684 8.0684 9.2498 9.2498 9.2534 9.2534 9.5717 9.5717 9.5972 9.5972 9.8774 9.8774 9.8789 9.8789 10.7984 10.7984 10.8112 10.8112 11.0682 11.0682 11.0734 11.0734 11.6548 11.6548 11.6656 11.6656 12.1139 12.1139 12.1172 12.1172 12.2920 12.2920 12.3055 12.3055 12.9288 12.9288 12.9443 12.9443 13.4545 13.4545 13.4583 13.4583 14.4792 14.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3045-0.2765 ( 3764 PWs) bands (ev): -0.0744 -0.0744 -0.0744 -0.0744 1.1395 1.1395 1.1395 1.1395 6.3513 6.3513 6.3513 6.3513 7.0942 7.0942 7.0942 7.0942 8.7262 8.7262 8.7262 8.7262 9.1711 9.1711 9.1711 9.1711 9.4296 9.4296 9.4296 9.4296 9.9807 9.9807 9.9807 9.9807 10.9417 10.9417 10.9417 10.9417 10.9953 10.9953 10.9953 10.9953 11.5830 11.5830 11.5830 11.5830 12.0892 12.0892 12.0892 12.0892 12.3509 12.3509 12.3509 12.3509 12.8758 12.8758 12.8758 12.8758 13.5126 13.5126 13.5126 13.5126 14.2150 14.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3766 PWs) bands (ev): -0.1089 -0.1089 1.1444 1.1444 1.3891 1.3891 1.7905 1.7905 6.1743 6.1743 6.3659 6.3659 6.6584 6.6584 7.3529 7.3529 7.4490 7.4490 8.1202 8.1202 8.2410 8.2410 9.0985 9.0985 9.3948 9.3948 9.6070 9.6070 9.6707 9.6707 9.7224 9.7224 10.7109 10.7109 10.7778 10.7778 11.0477 11.0477 11.1591 11.1591 11.7634 11.7634 11.7999 11.7999 11.8527 11.8527 11.9414 11.9414 12.1555 12.1555 12.2976 12.2976 12.3563 12.3563 12.6579 12.6579 13.2374 13.2374 13.4315 13.4315 14.1990 14.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9764 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1383 ( 3771 PWs) bands (ev): 0.0631 0.0631 1.0445 1.0445 1.3199 1.3199 1.7156 1.7156 5.7652 5.7652 6.1214 6.1214 6.9332 6.9332 7.6128 7.6128 7.6580 7.6580 8.2912 8.2912 8.6652 8.6652 8.9609 8.9609 9.3654 9.3654 9.4189 9.4189 9.6462 9.6462 9.7712 9.7712 10.3339 10.3339 10.5456 10.5456 11.1651 11.1651 11.3917 11.3917 11.6985 11.6985 11.7690 11.7690 11.9396 11.9396 11.9942 11.9942 12.1781 12.1781 12.2909 12.2909 12.3584 12.3584 12.5296 12.5296 13.2321 13.2321 13.4491 13.4491 14.2482 14.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9724 0.9724 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2765 ( 3746 PWs) bands (ev): 0.5214 0.5214 0.5222 0.5222 1.5145 1.5145 1.5167 1.5167 5.7007 5.7007 5.7027 5.7027 7.4406 7.4406 7.4796 7.4796 8.0780 8.0780 8.1169 8.1169 9.0081 9.0081 9.0237 9.0237 9.3503 9.3503 9.3524 9.3524 9.6878 9.6878 9.7176 9.7176 10.1663 10.1663 10.1688 10.1688 11.3157 11.3157 11.3333 11.3333 11.8070 11.8070 11.8112 11.8112 11.9789 11.9789 12.0109 12.0109 12.2354 12.2354 12.2636 12.2636 12.4012 12.4012 12.4150 12.4150 13.5051 13.5051 13.5146 13.5146 13.9762 13.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6041 0.6041 0.3554 0.3554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1522-0.0000 ( 3762 PWs) bands (ev): 0.0933 0.0933 1.1884 1.1884 1.2416 1.2416 1.6598 1.6598 6.2311 6.2311 6.3296 6.3296 6.4218 6.4218 7.0109 7.0109 7.4891 7.4891 8.3254 8.3254 8.6217 8.6217 8.8706 8.8706 9.4219 9.4219 9.4415 9.4415 9.6118 9.6118 9.6786 9.6786 10.6532 10.6532 10.8209 10.8209 10.9173 10.9173 11.1274 11.1274 11.8261 11.8261 11.9335 11.9335 11.9947 11.9947 12.1083 12.1083 12.2429 12.2429 12.3741 12.3741 12.4168 12.4168 12.5486 12.5486 13.3372 13.3372 13.5524 13.5524 13.8442 13.8442 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9177 0.3257 0.3257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1522 0.1383 ( 3758 PWs) bands (ev): 0.2462 0.2462 1.0315 1.0315 1.3276 1.3276 1.5817 1.5817 5.6817 5.6817 5.9430 5.9430 6.6290 6.6290 7.0044 7.0044 7.8521 7.8521 8.5945 8.5945 8.8707 8.8707 9.2034 9.2034 9.3784 9.3784 9.4798 9.4798 9.5485 9.5485 9.6767 9.6767 10.4752 10.4752 10.6947 10.6947 11.0537 11.0537 11.2572 11.2572 11.8535 11.8535 11.9114 11.9114 11.9692 11.9692 12.0738 12.0738 12.2541 12.2541 12.3395 12.3395 12.4243 12.4243 12.4722 12.4722 13.3638 13.3638 13.6433 13.6433 14.2204 14.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.2175 0.2175 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1522-0.2765 ( 3764 PWs) bands (ev): 0.6354 0.6354 0.6363 0.6363 1.4588 1.4588 1.4607 1.4607 5.5525 5.5525 5.5550 5.5550 6.6950 6.6950 6.7001 6.7001 8.6410 8.6410 8.6492 8.6492 9.1433 9.1433 9.1558 9.1558 9.4786 9.4786 9.4928 9.4928 9.5779 9.5779 9.5956 9.5956 10.4913 10.4913 10.4959 10.4959 11.2463 11.2463 11.2595 11.2595 11.8731 11.8731 11.8756 11.8756 12.0012 12.0012 12.0203 12.0203 12.2719 12.2719 12.2798 12.2798 12.4256 12.4256 12.4280 12.4280 13.7198 13.7198 13.7374 13.7374 14.3359 14.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2021 0.2021 0.1756 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3045-0.0000 ( 3774 PWs) bands (ev): 0.6187 0.6187 0.6233 0.6233 1.4511 1.4511 1.4598 1.4598 6.1468 6.1468 6.1619 6.1619 6.6811 6.6811 6.6822 6.6822 7.8268 7.8268 7.8854 7.8854 8.7641 8.7641 8.7866 8.7866 9.4315 9.4315 9.4518 9.4518 9.6059 9.6059 9.6153 9.6153 10.7200 10.7200 10.7200 10.7200 10.9585 10.9585 10.9679 10.9679 12.0042 12.0042 12.0108 12.0108 12.1492 12.1492 12.1535 12.1535 12.3864 12.3864 12.4040 12.4040 12.4963 12.4963 12.5193 12.5193 13.6237 13.6237 13.6392 13.6392 13.6719 13.6719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8183 0.8183 0.5539 0.5539 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3045 0.1383 ( 3750 PWs) bands (ev): 0.6944 0.6944 0.6978 0.6978 1.4145 1.4145 1.4207 1.4207 5.7914 5.7914 5.7952 5.7952 6.3517 6.3517 6.3529 6.3529 8.4374 8.4374 8.4838 8.4838 9.0567 9.0567 9.0702 9.0702 9.4452 9.4452 9.4729 9.4729 9.5937 9.5937 9.6054 9.6054 10.8028 10.8028 10.8044 10.8044 10.9959 10.9959 10.9993 10.9993 11.9781 11.9781 11.9799 11.9799 12.1283 12.1283 12.1481 12.1481 12.2823 12.2823 12.3082 12.3082 12.4748 12.4748 12.4942 12.4942 13.7043 13.7043 13.7091 13.7091 14.2568 14.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0067 0.0067 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3045-0.2765 ( 3756 PWs) bands (ev): 0.7879 0.7879 0.7879 0.7879 1.3621 1.3621 1.3621 1.3621 5.5653 5.5653 5.5653 5.5653 6.0675 6.0675 6.0675 6.0675 9.0323 9.0323 9.0323 9.0323 9.2349 9.2349 9.2349 9.2349 9.4016 9.4016 9.4016 9.4016 9.6247 9.6247 9.6247 9.6247 10.9692 10.9692 10.9692 10.9692 11.0017 11.0017 11.0017 11.0017 11.9238 11.9238 11.9238 11.9238 12.0735 12.0735 12.0735 12.0735 12.3227 12.3227 12.3227 12.3227 12.4055 12.4055 12.4055 12.4055 14.1879 14.1879 14.1879 14.1879 14.7446 14.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9979 0.9979 0.5260 0.5260 0.5260 0.5260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4069 ev ! total energy = -326.86708074 Ry Harris-Foulkes estimate = -326.86708074 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 15.78252811 Ry hartree contribution = 47.83014419 Ry xc contribution = -169.98316770 Ry ewald contribution = -220.49591011 Ry smearing contrib. (-TS) = -0.00067523 Ry convergence has been achieved in 10 iterations Writing output data file FeAs.save init_run : 2.14s CPU 2.21s WALL ( 1 calls) electrons : 56.07s CPU 57.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.77s CPU 49.60s WALL ( 11 calls) sum_band : 6.70s CPU 6.78s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.57s CPU 0.59s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 828 calls) cegterg : 46.84s CPU 47.43s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.86s WALL ( 396 calls) addusdens : 0.22s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 27.23s CPU 27.76s WALL ( 1656 calls) s_psi : 4.60s CPU 4.50s WALL ( 1656 calls) g_psi : 0.07s CPU 0.06s WALL ( 1224 calls) cdiaghg : 12.05s CPU 12.21s WALL ( 1584 calls) cegterg:over : 1.64s CPU 1.62s WALL ( 1224 calls) cegterg:upda : 1.08s CPU 1.18s WALL ( 1224 calls) cegterg:last : 0.56s CPU 0.57s WALL ( 445 calls) cdiaghg:chol : 0.71s CPU 0.72s WALL ( 1584 calls) cdiaghg:inve : 0.45s CPU 0.47s WALL ( 1584 calls) cdiaghg:para : 0.79s CPU 0.80s WALL ( 3168 calls) Called by h_psi: h_psi:vloc : 22.08s CPU 22.33s WALL ( 1656 calls) h_psi:vnl : 5.09s CPU 5.34s WALL ( 1656 calls) add_vuspsi : 2.69s CPU 2.84s WALL ( 1656 calls) General routines calbec : 3.08s CPU 3.22s WALL ( 2052 calls) fft : 0.03s CPU 0.06s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 24.20s CPU 24.63s WALL ( 347928 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 9.59s CPU 9.51s WALL ( 348351 calls) PWSCF : 1m 1.34s CPU 1m 7.08s WALL This run was terminated on: 13: 7: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=