Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:18 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 86 53 15 1962 945 151 Max 87 54 16 1965 954 154 Sum 3125 1917 561 70711 34167 5479 bravais-lattice index = 14 lattice parameter (alat) = 10.9736 a.u. unit-cell volume = 715.0005 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 10.973639 celldm(2)= 1.000000 celldm(3)= 0.541071 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 0.541071 ) 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 1.848186 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 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 0.2640266), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5280531), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7920797), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2640266), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5280531), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7920797), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2640266), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5280531), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7920797), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2640266), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5280531), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7920797), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2640266), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5280531), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7920797), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2640266), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5280531), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7920797), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 70711 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 34167 G-vectors FFT dimensions: ( 50, 50, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 236, 100) NL pseudopotentials 0.47 Mb ( 118, 260) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1965) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 236, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.79 Mb ( 260, 2, 100) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 83.99421, renormalised to 84.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -700.33442535 Ry Harris-Foulkes estimate = -704.90836138 Ry estimated scf accuracy < 5.31906403 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.6 secs total energy = -701.90189721 Ry Harris-Foulkes estimate = -719.93317083 Ry estimated scf accuracy < 66.40692320 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 3.3 total cpu time spent up to now is 24.3 secs total energy = -704.25557064 Ry Harris-Foulkes estimate = -705.47714426 Ry estimated scf accuracy < 11.49236608 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 1.2 total cpu time spent up to now is 28.6 secs total energy = -704.45358329 Ry Harris-Foulkes estimate = -704.59019348 Ry estimated scf accuracy < 1.13551001 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.5 total cpu time spent up to now is 34.1 secs total energy = -704.56312723 Ry Harris-Foulkes estimate = -704.59149722 Ry estimated scf accuracy < 0.12952603 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.4 secs total energy = -704.57307524 Ry Harris-Foulkes estimate = -704.60314950 Ry estimated scf accuracy < 0.31975929 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.5 total cpu time spent up to now is 43.8 secs total energy = -704.59147903 Ry Harris-Foulkes estimate = -704.59141340 Ry estimated scf accuracy < 0.01104271 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.1 total cpu time spent up to now is 50.0 secs total energy = -704.58979402 Ry Harris-Foulkes estimate = -704.59283673 Ry estimated scf accuracy < 0.04350690 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.2 total cpu time spent up to now is 54.2 secs total energy = -704.59107599 Ry Harris-Foulkes estimate = -704.59121995 Ry estimated scf accuracy < 0.00042845 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 5.1 total cpu time spent up to now is 61.7 secs total energy = -704.59109138 Ry Harris-Foulkes estimate = -704.59155751 Ry estimated scf accuracy < 0.00657362 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 67.0 secs total energy = -704.59125167 Ry Harris-Foulkes estimate = -704.59127410 Ry estimated scf accuracy < 0.00027065 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 71.1 secs total energy = -704.59126027 Ry Harris-Foulkes estimate = -704.59126142 Ry estimated scf accuracy < 0.00001261 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.9 total cpu time spent up to now is 77.2 secs total energy = -704.59126260 Ry Harris-Foulkes estimate = -704.59126296 Ry estimated scf accuracy < 0.00000327 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-09, avg # of iterations = 1.2 total cpu time spent up to now is 81.4 secs total energy = -704.59126259 Ry Harris-Foulkes estimate = -704.59126269 Ry estimated scf accuracy < 0.00000080 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-10, avg # of iterations = 1.5 total cpu time spent up to now is 85.8 secs total energy = -704.59126261 Ry Harris-Foulkes estimate = -704.59126263 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 3.8 total cpu time spent up to now is 92.5 secs total energy = -704.59126263 Ry Harris-Foulkes estimate = -704.59126263 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 1.1 total cpu time spent up to now is 96.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4293 PWs) bands (ev): -44.2750 -44.2750 -44.2588 -44.2588 -41.5674 -41.5674 -41.5673 -41.5673 -21.5262 -21.5262 -21.4886 -21.4886 -18.7056 -18.7056 -18.6762 -18.6762 -16.8555 -16.8555 -16.8327 -16.8327 -16.6562 -16.6562 -16.6134 -16.6134 -15.2175 -15.2175 -15.1697 -15.1697 -13.2162 -13.2162 -13.1393 -13.1393 7.2568 7.2568 8.9985 8.9985 10.4344 10.4344 10.5475 10.5475 11.6435 11.6435 12.7085 12.7085 12.8652 12.8652 13.0928 13.0928 13.8401 13.8401 13.8471 13.8471 14.3034 14.3034 14.3142 14.3142 14.3589 14.3589 14.7041 14.7041 14.7300 14.7300 15.8158 15.8158 15.8241 15.8241 15.9444 15.9444 16.8643 16.8643 16.9076 16.9076 16.9116 16.9116 17.3751 17.3751 17.4254 17.4254 18.0732 18.0732 18.1525 18.1525 18.1583 18.1583 18.6228 18.6228 18.6737 18.6737 18.8368 18.8368 18.8748 18.8748 19.1922 19.1922 19.8977 19.8977 19.9643 19.9643 21.2365 21.2365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2640 ( 4269 PWs) bands (ev): -44.2704 -44.2704 -44.2543 -44.2543 -41.5630 -41.5630 -41.5629 -41.5629 -21.5219 -21.5219 -21.4840 -21.4840 -18.7273 -18.7273 -18.6999 -18.6999 -16.8874 -16.8874 -16.8661 -16.8661 -16.6720 -16.6720 -16.6317 -16.6317 -15.2437 -15.2437 -15.1949 -15.1949 -13.2135 -13.2135 -13.1365 -13.1365 7.6521 7.6521 9.1907 9.1907 10.4354 10.4354 10.5344 10.5344 11.9894 11.9894 12.5990 12.5990 12.7410 12.7410 12.9051 12.9051 13.2456 13.2456 13.2563 13.2563 13.7653 13.7653 14.2435 14.2435 14.2722 14.2722 15.3719 15.3719 15.4469 15.4469 15.8914 15.8914 16.0144 16.0144 16.0522 16.0522 16.8882 16.8882 16.8981 16.8981 17.2392 17.2392 17.6043 17.6043 17.6488 17.6488 18.1794 18.1794 18.2688 18.2688 18.4318 18.4318 18.4831 18.4831 18.5173 18.5173 18.6996 18.6996 18.7265 18.7265 18.8891 18.8891 19.2597 19.2597 20.6149 20.6149 20.6762 20.6762 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5570 0.5570 0.0282 0.0282 0.0023 0.0023 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 0.5281 ( 4265 PWs) bands (ev): -44.2606 -44.2606 -44.2443 -44.2443 -41.5539 -41.5539 -41.5538 -41.5538 -21.5124 -21.5124 -21.4737 -21.4737 -18.7796 -18.7796 -18.7573 -18.7573 -16.9531 -16.9531 -16.9354 -16.9354 -16.7111 -16.7111 -16.6762 -16.6762 -15.2983 -15.2983 -15.2474 -15.2474 -13.2070 -13.2070 -13.1298 -13.1298 8.7177 8.7177 9.5597 9.5597 10.3245 10.3245 10.3763 10.3763 11.6756 11.6756 12.0339 12.0339 12.6994 12.6994 12.7346 12.7346 12.9644 12.9644 13.0264 13.0264 13.6205 13.6205 14.2277 14.2277 14.2587 14.2587 16.0557 16.0557 16.0930 16.0930 16.1245 16.1245 16.1638 16.1638 16.1962 16.1962 16.7634 16.7634 16.9665 16.9665 17.8276 17.8276 17.8866 17.8866 18.1560 18.1560 18.2098 18.2098 18.2213 18.2213 18.3863 18.3863 18.4405 18.4405 18.6616 18.6616 18.7330 18.7330 18.7880 18.7880 18.8561 18.8561 19.1735 19.1735 20.1107 20.1107 20.1401 20.1401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9727 0.9727 0.3996 0.3996 0.0000 0.0000 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 0.7921 ( 4270 PWs) bands (ev): -44.2526 -44.2526 -44.2365 -44.2365 -41.5466 -41.5466 -41.5465 -41.5465 -21.5050 -21.5050 -21.4655 -21.4655 -18.8253 -18.8253 -18.8070 -18.8070 -16.9999 -16.9999 -16.9854 -16.9854 -16.7457 -16.7457 -16.7148 -16.7148 -15.3375 -15.3375 -15.2852 -15.2852 -13.2014 -13.2014 -13.1242 -13.1242 9.8211 9.8211 10.1197 10.1197 10.1279 10.1279 10.1415 10.1415 11.1675 11.1675 11.5249 11.5249 11.9300 11.9300 12.5990 12.5990 12.6675 12.6675 12.9739 12.9739 14.0911 14.0911 14.1154 14.1154 15.4247 15.4247 16.1534 16.1534 16.2153 16.2153 16.2214 16.2214 16.6130 16.6130 16.7377 16.7377 16.8546 16.8546 17.1336 17.1336 17.4293 17.4293 17.4596 17.4596 17.5107 17.5107 18.0397 18.0397 18.5904 18.5904 18.5942 18.5942 18.6415 18.6415 18.9358 18.9358 19.0360 19.0360 19.4304 19.4304 19.4478 19.4478 19.4657 19.4657 20.0120 20.0120 20.7693 20.7695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4271 PWs) bands (ev): -44.2722 -44.2722 -44.2607 -44.2607 -41.5676 -41.5676 -41.5675 -41.5675 -21.5190 -21.5190 -21.4926 -21.4926 -18.7036 -18.7036 -18.6826 -18.6826 -16.8547 -16.8547 -16.8391 -16.8391 -16.6450 -16.6450 -16.6156 -16.6156 -15.2070 -15.2070 -15.1731 -15.1731 -13.2093 -13.2093 -13.1551 -13.1551 7.5087 7.5087 8.8278 8.8278 10.2395 10.2395 10.4483 10.4483 11.9041 11.9041 12.4991 12.4991 12.5856 12.5856 13.0795 13.0795 13.5111 13.5111 13.6990 13.6990 14.3962 14.3962 14.4959 14.4959 14.7029 14.7029 14.7480 14.7480 15.0167 15.0167 15.9120 15.9120 16.2815 16.2815 16.3117 16.3117 16.5314 16.5314 16.6252 16.6252 17.1360 17.1360 17.2182 17.2182 17.3756 17.3756 17.8799 17.8799 17.9872 17.9872 18.0658 18.0658 18.1434 18.1434 18.3270 18.3270 18.9369 18.9369 19.2709 19.2709 19.4919 19.4919 19.8428 19.8428 20.2236 20.2236 20.8831 20.8831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2500 0.2640 ( 4272 PWs) bands (ev): -44.2679 -44.2679 -44.2563 -44.2563 -41.5635 -41.5635 -41.5635 -41.5635 -21.5148 -21.5148 -21.4881 -21.4881 -18.7254 -18.7254 -18.7060 -18.7060 -16.8870 -16.8870 -16.8723 -16.8723 -16.6616 -16.6616 -16.6338 -16.6338 -15.2331 -15.2331 -15.1985 -15.1985 -13.2066 -13.2066 -13.1523 -13.1523 7.8958 7.8958 9.0943 9.0943 10.2149 10.2149 10.4149 10.4149 12.1668 12.1668 12.4026 12.4026 12.5952 12.5952 12.7926 12.7926 13.0881 13.0881 13.9037 13.9037 13.9484 13.9484 14.2487 14.2487 14.5633 14.5633 14.6093 14.6093 15.1912 15.1912 15.9957 15.9957 16.4135 16.4135 16.4949 16.4949 16.6228 16.6228 16.6430 16.6430 17.2266 17.2266 17.4840 17.4840 17.5764 17.5764 17.9039 17.9039 17.9351 17.9351 18.2233 18.2233 18.3480 18.3480 18.5035 18.5035 18.8710 18.8710 19.0202 19.0202 19.4434 19.4434 19.6477 19.6477 20.3040 20.3040 20.7323 20.7323 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0064 0.0064 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 0.2500 0.5281 ( 4272 PWs) bands (ev): -44.2580 -44.2580 -44.2463 -44.2463 -41.5545 -41.5545 -41.5544 -41.5544 -21.5054 -21.5054 -21.4780 -21.4780 -18.7783 -18.7783 -18.7624 -18.7624 -16.9534 -16.9534 -16.9412 -16.9412 -16.7019 -16.7019 -16.6778 -16.6778 -15.2871 -15.2871 -15.2510 -15.2510 -13.2000 -13.2000 -13.1455 -13.1455 8.9230 8.9230 9.6261 9.6261 10.1028 10.1028 10.2101 10.2101 11.7804 11.7804 12.0965 12.0965 12.6535 12.6535 12.7075 12.7075 13.1706 13.1706 13.3369 13.3369 13.8506 13.8506 14.0743 14.0743 14.1182 14.1182 14.8649 14.8649 15.5558 15.5558 16.1599 16.1599 16.3272 16.3272 16.4078 16.4078 16.6838 16.6838 16.7324 16.7324 17.6611 17.6611 17.7851 17.7851 18.1067 18.1067 18.1618 18.1618 18.2485 18.2485 18.3598 18.3598 18.6563 18.6563 18.7741 18.7741 18.9086 18.9086 19.1617 19.1617 19.2441 19.2441 19.7904 19.7904 20.0911 20.0911 20.3058 20.3058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.7921 ( 4261 PWs) bands (ev): -44.2496 -44.2496 -44.2385 -44.2385 -41.5472 -41.5472 -41.5470 -41.5470 -21.4978 -21.4978 -21.4700 -21.4700 -18.8244 -18.8244 -18.8112 -18.8112 -17.0006 -17.0006 -16.9907 -16.9907 -16.7373 -16.7373 -16.7161 -16.7161 -15.3258 -15.3258 -15.2888 -15.2888 -13.1943 -13.1943 -13.1398 -13.1398 9.7213 9.7213 9.8386 9.8386 10.2524 10.2524 10.3539 10.3539 11.4098 11.4098 11.8398 11.8398 12.2072 12.2072 12.3657 12.3657 12.5634 12.5634 13.2406 13.2406 13.7274 13.7274 14.1017 14.1017 15.1159 15.1159 15.3652 15.3652 15.5383 15.5383 16.1703 16.1703 16.3533 16.3533 16.5396 16.5396 16.8535 16.8535 16.9788 16.9788 17.4062 17.4062 17.9992 17.9992 18.0661 18.0661 18.4065 18.4065 18.5404 18.5404 18.6048 18.6048 18.6551 18.6551 19.0699 19.0699 19.1318 19.1318 19.4188 19.4188 19.5017 19.5017 20.1408 20.1408 20.4324 20.4324 20.7743 20.7743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8900 0.8900 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 4284 PWs) bands (ev): -44.2663 -44.2663 -44.2663 -44.2663 -41.5682 -41.5682 -41.5682 -41.5682 -21.5044 -21.5044 -21.5044 -21.5044 -18.6953 -18.6953 -18.6953 -18.6953 -16.8496 -16.8496 -16.8496 -16.8496 -16.6261 -16.6261 -16.6261 -16.6261 -15.1866 -15.1866 -15.1866 -15.1866 -13.1866 -13.1866 -13.1866 -13.1866 8.1623 8.1623 8.1623 8.1623 10.3049 10.3049 10.3049 10.3049 12.0763 12.0763 12.0763 12.0763 12.8989 12.8989 12.8989 12.8989 13.2487 13.2487 13.2487 13.2487 14.4940 14.4940 14.4940 14.4940 15.3251 15.3251 15.3251 15.3251 15.7177 15.7177 15.7177 15.7177 16.0354 16.0354 16.0354 16.0354 16.6377 16.6377 16.6377 16.6377 16.7930 16.7930 16.7930 16.7930 17.7774 17.7774 17.7774 17.7774 17.8770 17.8770 17.8770 17.8770 18.1452 18.1452 18.1452 18.1452 19.4538 19.4538 19.4538 19.4538 19.5282 19.5282 19.5282 19.5282 20.5402 20.5402 20.5402 20.5402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000 0.2640 ( 4258 PWs) bands (ev): -44.2617 -44.2617 -44.2617 -44.2617 -41.5640 -41.5640 -41.5640 -41.5640 -21.5000 -21.5000 -21.5000 -21.5000 -18.7181 -18.7181 -18.7174 -18.7174 -16.8831 -16.8831 -16.8816 -16.8816 -16.6440 -16.6440 -16.6432 -16.6432 -15.2128 -15.2128 -15.2116 -15.2116 -13.1843 -13.1843 -13.1832 -13.1832 8.5111 8.5111 8.5245 8.5245 10.2263 10.2263 10.2423 10.2423 12.1339 12.1339 12.1857 12.1857 12.7840 12.7840 12.7969 12.7969 13.2780 13.2780 13.2904 13.2904 14.4482 14.4482 14.4925 14.4925 14.6847 14.6847 14.6879 14.6879 15.3791 15.3791 15.4108 15.4108 16.1249 16.1249 16.1449 16.1449 16.7609 16.7609 16.7631 16.7631 17.2488 17.2488 17.2517 17.2517 17.6819 17.6819 17.7544 17.7544 18.1798 18.1798 18.2416 18.2416 18.3054 18.3054 18.3798 18.3798 19.0108 19.0108 19.0145 19.0145 19.8493 19.8493 19.8747 19.8747 20.4937 20.4937 20.5210 20.5210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9829 0.9829 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 = 0.0000-0.5000 0.5281 ( 4268 PWs) bands (ev): -44.2517 -44.2517 -44.2517 -44.2517 -41.5550 -41.5550 -41.5550 -41.5550 -21.4904 -21.4904 -21.4903 -21.4903 -18.7726 -18.7726 -18.7718 -18.7718 -16.9510 -16.9510 -16.9492 -16.9492 -16.6866 -16.6866 -16.6857 -16.6857 -15.2660 -15.2660 -15.2645 -15.2645 -13.1777 -13.1777 -13.1764 -13.1764 9.4006 9.4006 9.4194 9.4194 9.9618 9.9618 9.9903 9.9903 11.9031 11.9031 11.9852 11.9852 12.8924 12.8924 12.9206 12.9206 13.3867 13.3867 13.4313 13.4313 13.8227 13.8227 13.8668 13.8668 14.3957 14.3957 14.4220 14.4220 15.0854 15.0854 15.1022 15.1022 16.2320 16.2320 16.2436 16.2436 16.8588 16.8588 16.8659 16.8659 17.8278 17.8278 17.8995 17.8995 18.0902 18.0902 18.1567 18.1567 18.2460 18.2460 18.2561 18.2561 18.8333 18.8333 18.8813 18.8813 19.1511 19.1511 19.1918 19.1918 19.7573 19.7573 19.8013 19.8013 20.6533 20.6533 20.6689 20.6689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7921 ( 4270 PWs) bands (ev): -44.2437 -44.2437 -44.2437 -44.2437 -41.5477 -41.5477 -41.5477 -41.5477 -21.4825 -21.4825 -21.4825 -21.4825 -18.8198 -18.8198 -18.8194 -18.8194 -16.9990 -16.9990 -16.9982 -16.9982 -16.7235 -16.7235 -16.7231 -16.7231 -15.3037 -15.3037 -15.3030 -15.3030 -13.1716 -13.1716 -13.1711 -13.1711 9.6754 9.6754 9.6814 9.6814 10.3743 10.3743 10.3966 10.3966 11.8333 11.8333 11.8837 11.8837 12.4563 12.4563 12.4927 12.4927 12.9341 12.9341 12.9587 12.9587 13.7768 13.7768 13.7968 13.7968 14.4471 14.4471 14.4565 14.4565 15.4793 15.4793 15.4992 15.4992 16.5783 16.5783 16.5825 16.5825 16.9235 16.9235 16.9313 16.9313 17.7015 17.7015 17.7143 17.7143 18.3039 18.3039 18.3177 18.3177 18.8716 18.8716 18.8817 18.8817 19.1375 19.1375 19.1875 19.1875 19.2674 19.2674 19.3144 19.3144 20.2048 20.2048 20.2338 20.2338 20.3064 20.3064 20.3277 20.3277 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 4275 PWs) bands (ev): -44.2703 -44.2703 -44.2620 -44.2620 -41.5682 -41.5682 -41.5681 -41.5681 -21.5134 -21.5134 -21.4947 -21.4947 -18.7033 -18.7033 -18.6883 -18.6883 -16.8554 -16.8554 -16.8445 -16.8445 -16.6368 -16.6368 -16.6164 -16.6164 -15.1986 -15.1986 -15.1745 -15.1745 -13.2044 -13.2044 -13.1660 -13.1660 7.7224 7.7224 8.7352 8.7352 10.1948 10.1948 10.2598 10.2598 11.9239 11.9239 12.1801 12.1801 12.4260 12.4260 13.1208 13.1208 13.3387 13.3387 13.6973 13.6973 14.5201 14.5201 14.5971 14.5971 14.8197 14.8197 15.1368 15.1368 15.3571 15.3571 15.8309 15.8309 16.2546 16.2546 16.5677 16.5677 16.6102 16.6102 16.8330 16.8330 17.0867 17.0867 17.2721 17.2721 17.2903 17.2903 17.5157 17.5157 17.5597 17.5597 17.6204 17.6204 18.1890 18.1890 18.4608 18.4608 18.9595 18.9595 19.6708 19.6708 19.8310 19.8310 19.9641 19.9641 20.4012 20.4012 20.9001 20.9001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1302 0.1302 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 = 0.2500 0.2500 0.2640 ( 4274 PWs) bands (ev): -44.2659 -44.2659 -44.2575 -44.2575 -41.5642 -41.5642 -41.5641 -41.5641 -21.5091 -21.5091 -21.4902 -21.4902 -18.7252 -18.7252 -18.7114 -18.7114 -16.8879 -16.8879 -16.8776 -16.8776 -16.6538 -16.6538 -16.6345 -16.6345 -15.2245 -15.2245 -15.1999 -15.1999 -13.2016 -13.2016 -13.1632 -13.1632 8.0994 8.0994 9.0295 9.0295 10.1807 10.1807 10.2362 10.2362 12.1236 12.1236 12.2888 12.2888 12.3709 12.3709 12.7213 12.7213 13.3035 13.3035 13.8135 13.8135 13.8252 13.8252 14.3856 14.3856 14.7338 14.7338 14.8521 14.8521 15.3317 15.3317 15.8412 15.8412 16.2100 16.2100 16.5809 16.5809 16.6477 16.6477 17.0464 17.0464 17.2544 17.2544 17.3822 17.3822 17.5489 17.5489 17.5846 17.5846 17.6867 17.6867 17.8767 17.8767 18.4663 18.4663 18.6726 18.6726 19.1498 19.1498 19.3513 19.3513 19.6864 19.6864 19.9245 19.9245 20.4332 20.4332 20.5954 20.5954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0908 0.0908 0.0000 0.0000 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 = 0.2500 0.2500 0.5281 ( 4261 PWs) bands (ev): -44.2558 -44.2558 -44.2475 -44.2475 -41.5550 -41.5550 -41.5550 -41.5550 -21.4995 -21.4995 -21.4802 -21.4802 -18.7783 -18.7783 -18.7670 -18.7670 -16.9548 -16.9548 -16.9461 -16.9461 -16.6949 -16.6949 -16.6782 -16.6782 -15.2780 -15.2780 -15.2524 -15.2524 -13.1950 -13.1950 -13.1564 -13.1564 9.0771 9.0771 9.6555 9.6555 9.9671 9.9671 10.1795 10.1795 11.8253 11.8253 12.0870 12.0870 12.4097 12.4097 12.7237 12.7237 13.3827 13.3827 13.4437 13.4437 13.6868 13.6868 14.1546 14.1546 14.3255 14.3255 14.4690 14.4690 15.4881 15.4881 15.9435 15.9435 15.9911 15.9911 16.3760 16.3760 16.8311 16.8311 17.0399 17.0399 17.5134 17.5134 17.6405 17.6405 18.0078 18.0078 18.1247 18.1247 18.2700 18.2700 18.4210 18.4210 18.9078 18.9078 18.9319 18.9319 19.1587 19.1587 19.3372 19.3372 19.5572 19.5572 19.9264 19.9264 20.0299 20.0299 20.4531 20.4531 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7360 0.7360 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.7921 ( 4260 PWs) bands (ev): -44.2477 -44.2477 -44.2396 -44.2396 -41.5477 -41.5477 -41.5476 -41.5476 -21.4919 -21.4919 -21.4722 -21.4722 -18.8247 -18.8247 -18.8153 -18.8153 -17.0026 -17.0026 -16.9955 -16.9955 -16.7310 -16.7310 -16.7163 -16.7163 -15.3164 -15.3164 -15.2902 -15.2902 -13.1892 -13.1892 -13.1507 -13.1507 9.6714 9.6714 9.9813 9.9813 10.0507 10.0507 10.3884 10.3884 11.5212 11.5212 11.9888 11.9888 12.2833 12.2833 12.4138 12.4138 12.6129 12.6129 13.4546 13.4546 13.5697 13.5697 14.0614 14.0614 14.5467 14.5467 15.3387 15.3387 15.4176 15.4176 15.9470 15.9470 16.1498 16.1498 16.1961 16.1961 17.0063 17.0063 17.2575 17.2575 17.6950 17.6950 17.8289 17.8289 18.3385 18.3385 18.3861 18.3861 18.4832 18.4832 18.5089 18.5089 18.8504 18.8504 18.9340 18.9340 19.2903 19.2903 19.3865 19.3865 20.0232 20.0232 20.3181 20.3181 20.3776 20.3776 20.9000 20.9002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9732 0.9732 0.0280 0.0280 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 4284 PWs) bands (ev): -44.2658 -44.2658 -44.2658 -44.2658 -41.5688 -41.5688 -41.5688 -41.5688 -21.5022 -21.5022 -21.5022 -21.5022 -18.6985 -18.6985 -18.6985 -18.6985 -16.8528 -16.8528 -16.8528 -16.8528 -16.6230 -16.6230 -16.6230 -16.6230 -15.1831 -15.1831 -15.1831 -15.1831 -13.1882 -13.1882 -13.1882 -13.1882 8.2632 8.2632 8.2632 8.2632 10.1635 10.1635 10.1635 10.1635 11.8396 11.8396 11.8396 11.8396 12.7747 12.7747 12.7747 12.7747 13.3561 13.3561 13.3561 13.3561 15.0040 15.0040 15.0040 15.0040 15.0604 15.0604 15.0604 15.0604 15.7007 15.7007 15.7007 15.7007 16.2660 16.2660 16.2660 16.2660 16.8332 16.8332 16.8332 16.8332 16.9923 16.9923 16.9923 16.9923 17.4511 17.4511 17.4511 17.4511 17.7260 17.7260 17.7260 17.7260 18.0620 18.0620 18.0620 18.0620 19.4540 19.4540 19.4540 19.4540 20.1450 20.1450 20.1450 20.1450 20.6619 20.6619 20.6619 20.6619 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5000 0.2640 ( 4280 PWs) bands (ev): -44.2614 -44.2614 -44.2614 -44.2614 -41.5647 -41.5647 -41.5647 -41.5647 -21.4978 -21.4978 -21.4978 -21.4978 -18.7212 -18.7212 -18.7207 -18.7207 -16.8862 -16.8862 -16.8852 -16.8852 -16.6410 -16.6410 -16.6404 -16.6404 -15.2090 -15.2090 -15.2081 -15.2081 -13.1858 -13.1858 -13.1850 -13.1850 8.6042 8.6042 8.6140 8.6140 10.1363 10.1363 10.1469 10.1469 11.9829 11.9829 12.0002 12.0002 12.6627 12.6627 12.6834 12.6834 13.2540 13.2540 13.2688 13.2688 14.3727 14.3727 14.3851 14.3851 15.1074 15.1074 15.1156 15.1156 15.5430 15.5430 15.5449 15.5449 15.9640 15.9640 15.9824 15.9824 17.0188 17.0188 17.0201 17.0201 17.3495 17.3495 17.3842 17.3842 17.4895 17.4895 17.5168 17.5168 18.0117 18.0117 18.0340 18.0340 18.3496 18.3496 18.3690 18.3690 19.5848 19.5848 19.6046 19.6046 19.8825 19.8825 19.8871 19.8871 20.4186 20.4186 20.4261 20.4261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9922 0.9922 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 = 0.2500-0.5000 0.5281 ( 4260 PWs) bands (ev): -44.2513 -44.2513 -44.2513 -44.2513 -41.5556 -41.5556 -41.5556 -41.5556 -21.4881 -21.4881 -21.4880 -21.4880 -18.7753 -18.7753 -18.7747 -18.7747 -16.9542 -16.9542 -16.9530 -16.9530 -16.6837 -16.6837 -16.6831 -16.6831 -15.2619 -15.2619 -15.2608 -15.2608 -13.1791 -13.1791 -13.1782 -13.1782 9.4325 9.4325 9.4450 9.4450 9.9928 9.9928 10.0142 10.0142 11.9111 11.9111 11.9797 11.9797 12.5492 12.5492 12.5862 12.5862 13.3374 13.3374 13.3520 13.3520 13.8573 13.8573 13.8820 13.8820 14.6856 14.6856 14.6907 14.6907 15.3938 15.3938 15.4032 15.4032 15.8415 15.8415 15.8445 15.8445 17.1805 17.1805 17.1961 17.1961 17.5674 17.5674 17.5815 17.5815 18.1926 18.1926 18.2300 18.2300 18.3434 18.3434 18.3683 18.3683 18.8215 18.8215 18.8307 18.8307 19.4507 19.4507 19.4819 19.4819 19.9073 19.9073 19.9493 19.9493 20.5003 20.5003 20.5318 20.5318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.7921 ( 4264 PWs) bands (ev): -44.2433 -44.2433 -44.2433 -44.2433 -41.5483 -41.5483 -41.5483 -41.5483 -21.4803 -21.4803 -21.4802 -21.4802 -18.8223 -18.8223 -18.8221 -18.8221 -17.0026 -17.0026 -17.0021 -17.0021 -16.7209 -16.7209 -16.7206 -16.7206 -15.2995 -15.2995 -15.2990 -15.2990 -13.1731 -13.1731 -13.1727 -13.1727 9.7582 9.7582 9.7640 9.7640 10.2459 10.2459 10.2565 10.2565 11.8049 11.8049 11.8410 11.8410 12.4119 12.4119 12.4532 12.4532 13.0611 13.0611 13.0826 13.0826 13.8854 13.8854 13.8953 13.8953 14.5335 14.5335 14.5545 14.5545 15.4511 15.4511 15.4575 15.4575 16.0244 16.0244 16.0258 16.0258 17.5394 17.5394 17.5493 17.5493 17.7601 17.7601 17.7742 17.7742 18.1996 18.1996 18.2090 18.2090 18.6914 18.6914 18.6988 18.6988 18.9440 18.9440 18.9578 18.9578 19.6231 19.6231 19.6260 19.6260 20.1082 20.1082 20.1141 20.1141 20.2115 20.2115 20.2292 20.2292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4276 PWs) bands (ev): -44.2654 -44.2654 -44.2654 -44.2654 -41.5694 -41.5694 -41.5694 -41.5694 -21.4999 -21.4999 -21.4999 -21.4999 -18.7018 -18.7018 -18.7018 -18.7018 -16.8558 -16.8558 -16.8558 -16.8558 -16.6200 -16.6200 -16.6200 -16.6200 -15.1795 -15.1795 -15.1795 -15.1795 -13.1898 -13.1898 -13.1898 -13.1898 8.3904 8.3904 8.3904 8.3904 9.9643 9.9643 9.9643 9.9643 11.7449 11.7449 11.7449 11.7449 12.5944 12.5944 12.5944 12.5944 13.4901 13.4901 13.4901 13.4901 14.8070 14.8070 14.8070 14.8070 15.3541 15.3541 15.3541 15.3541 15.9335 15.9335 15.9335 15.9335 16.7137 16.7137 16.7137 16.7137 16.8469 16.8469 16.8469 16.8469 16.9671 16.9671 16.9671 16.9671 17.4418 17.4418 17.4418 17.4418 17.5147 17.5147 17.5147 17.5147 17.8129 17.8129 17.8129 17.8129 19.4383 19.4383 19.4383 19.4383 20.2486 20.2486 20.2486 20.2486 20.7656 20.7656 20.7656 20.7656 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5000 0.2640 ( 4264 PWs) bands (ev): -44.2610 -44.2610 -44.2610 -44.2610 -41.5651 -41.5651 -41.5651 -41.5651 -21.4955 -21.4955 -21.4955 -21.4955 -18.7241 -18.7241 -18.7241 -18.7241 -16.8889 -16.8889 -16.8889 -16.8889 -16.6377 -16.6377 -16.6377 -16.6377 -15.2048 -15.2048 -15.2048 -15.2048 -13.1870 -13.1870 -13.1870 -13.1870 8.7247 8.7247 8.7247 8.7247 10.0056 10.0056 10.0056 10.0056 11.8893 11.8893 11.8893 11.8893 12.5529 12.5529 12.5529 12.5529 13.2188 13.2188 13.2188 13.2188 14.3806 14.3806 14.3806 14.3806 15.4562 15.4562 15.4562 15.4562 15.5485 15.5485 15.5485 15.5485 16.0161 16.0161 16.0161 16.0161 17.2275 17.2275 17.2275 17.2275 17.2909 17.2909 17.2909 17.2909 17.7065 17.7065 17.7065 17.7065 17.9733 17.9733 17.9733 17.9733 18.0747 18.0747 18.0747 18.0747 19.8410 19.8410 19.8410 19.8410 20.0983 20.0983 20.0983 20.0983 20.5723 20.5723 20.5723 20.5723 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5000 0.5281 ( 4256 PWs) bands (ev): -44.2509 -44.2509 -44.2509 -44.2509 -41.5561 -41.5561 -41.5561 -41.5561 -21.4857 -21.4857 -21.4857 -21.4857 -18.7779 -18.7779 -18.7779 -18.7779 -16.9571 -16.9571 -16.9571 -16.9571 -16.6807 -16.6807 -16.6807 -16.6807 -15.2574 -15.2574 -15.2574 -15.2574 -13.1803 -13.1803 -13.1803 -13.1803 9.4736 9.4736 9.4736 9.4736 10.0318 10.0318 10.0318 10.0318 12.0563 12.0563 12.0563 12.0563 12.1488 12.1488 12.1488 12.1488 13.2524 13.2524 13.2524 13.2524 14.1259 14.1259 14.1259 14.1259 14.5789 14.5789 14.5789 14.5789 15.6483 15.6483 15.6483 15.6483 15.9899 15.9899 15.9899 15.9899 17.1560 17.1560 17.1560 17.1560 17.6058 17.6058 17.6058 17.6058 17.9522 17.9522 17.9522 17.9522 18.2317 18.2317 18.2317 18.2317 19.0736 19.0736 19.0736 19.0736 19.6650 19.6650 19.6650 19.6650 20.3468 20.3468 20.3468 20.3468 20.5660 20.5660 20.5660 20.5660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7921 ( 4216 PWs) bands (ev): -44.2426 -44.2426 -44.2426 -44.2426 -41.5484 -41.5484 -41.5484 -41.5484 -21.4778 -21.4778 -21.4778 -21.4778 -18.8247 -18.8247 -18.8247 -18.8247 -17.0059 -17.0059 -17.0059 -17.0059 -16.7181 -16.7181 -16.7181 -16.7181 -15.2950 -15.2950 -15.2950 -15.2950 -13.1744 -13.1744 -13.1744 -13.1744 9.9734 9.9734 9.9734 9.9734 9.9926 9.9926 9.9926 9.9926 11.9352 11.9352 11.9352 11.9352 12.1891 12.1891 12.1891 12.1891 13.1739 13.1739 13.1739 13.1739 14.0495 14.0495 14.0495 14.0495 14.6185 14.6185 14.6185 14.6185 15.5188 15.5188 15.5188 15.5188 15.8505 15.8505 15.8505 15.8505 17.4426 17.4426 17.4426 17.4426 17.9705 17.9705 17.9705 17.9705 18.2518 18.2518 18.2518 18.2518 18.3436 18.3436 18.3436 18.3436 19.1767 19.1767 19.1767 19.1767 19.4380 19.4380 19.4380 19.4380 19.9926 19.9926 19.9926 19.9926 20.4710 20.4710 20.4710 20.4710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.4349 ev ! total energy = -704.59126262 Ry Harris-Foulkes estimate = -704.59126263 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.14678506 Ry hartree contribution = 130.63138501 Ry xc contribution = -152.96832571 Ry ewald contribution = -550.10719977 Ry smearing contrib. (-TS) = -0.00033710 Ry convergence has been achieved in 17 iterations Writing output data file FexBMox2.save init_run : 2.54s CPU 2.63s WALL ( 1 calls) electrons : 90.32s CPU 91.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.23s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.42s CPU 76.66s WALL ( 17 calls) sum_band : 13.06s CPU 13.19s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.04s CPU 0.05s WALL ( 18 calls) newd : 1.78s CPU 1.81s WALL ( 18 calls) mix_rho : 0.05s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 840 calls) cegterg : 72.10s CPU 73.13s WALL ( 408 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.04s WALL ( 408 calls) addusdens : 0.97s CPU 0.99s WALL ( 17 calls) Called by *egterg: h_psi : 41.93s CPU 42.80s WALL ( 1477 calls) s_psi : 4.93s CPU 4.90s WALL ( 1477 calls) g_psi : 0.08s CPU 0.08s WALL ( 1045 calls) cdiaghg : 19.17s CPU 19.58s WALL ( 1453 calls) cegterg:over : 2.69s CPU 2.69s WALL ( 1045 calls) cegterg:upda : 1.87s CPU 1.83s WALL ( 1045 calls) cegterg:last : 0.82s CPU 0.86s WALL ( 408 calls) cdiaghg:chol : 1.08s CPU 1.16s WALL ( 1453 calls) cdiaghg:inve : 0.79s CPU 0.86s WALL ( 1453 calls) cdiaghg:para : 1.33s CPU 1.47s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 31.35s CPU 32.05s WALL ( 1477 calls) h_psi:vnl : 10.40s CPU 10.56s WALL ( 1477 calls) add_vuspsi : 5.48s CPU 5.63s WALL ( 1477 calls) General routines calbec : 6.98s CPU 6.97s WALL ( 1885 calls) fft : 0.16s CPU 0.14s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 35.68s CPU 36.43s WALL ( 477780 calls) interpolate : 0.07s CPU 0.06s WALL ( 140 calls) Parallel routines fft_scatter : 14.24s CPU 14.54s WALL ( 478462 calls) PWSCF : 1m36.91s CPU 1m39.64s WALL This run was terminated on: 13:20:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=