Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 0:45 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 29 8 3306 1925 282 Max 43 30 9 3315 1952 291 Sum 3061 2145 593 238305 139577 20587 bravais-lattice index = 14 lattice parameter (alat) = 9.1652 a.u. unit-cell volume = 1444.1953 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 9.165171 celldm(2)= 1.000000 celldm(3)= 1.875876 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.875876 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533084 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1776947), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1776947), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1776947), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1776947), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1776947), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1776947), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1776947), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1776947), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1776947), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1776947), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 238305 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 139577 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 540, 94) NL pseudopotentials 1.07 Mb ( 270, 260) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3308) G-vector shells 0.01 Mb ( 1636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 540, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.75 Mb ( 260, 2, 94) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 77.92087, renormalised to 78.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 94.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.91E-04, avg # of iterations = 1.4 total cpu time spent up to now is 31.3 secs total energy = -797.57836591 Ry Harris-Foulkes estimate = -798.09553025 Ry estimated scf accuracy < 0.69579960 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 5.4 total cpu time spent up to now is 48.7 secs total energy = -796.21761242 Ry Harris-Foulkes estimate = -798.34038473 Ry estimated scf accuracy < 13.36268828 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 3.5 total cpu time spent up to now is 61.9 secs total energy = -797.06768618 Ry Harris-Foulkes estimate = -798.66184181 Ry estimated scf accuracy < 14.50898858 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 2.9 total cpu time spent up to now is 74.4 secs total energy = -797.85668009 Ry Harris-Foulkes estimate = -797.91102370 Ry estimated scf accuracy < 0.21021669 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs total energy = -797.86086948 Ry Harris-Foulkes estimate = -797.87229734 Ry estimated scf accuracy < 0.13240776 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.7 secs total energy = -797.85690925 Ry Harris-Foulkes estimate = -797.86427043 Ry estimated scf accuracy < 0.08468080 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.8 total cpu time spent up to now is 103.0 secs total energy = -797.85254171 Ry Harris-Foulkes estimate = -797.85860978 Ry estimated scf accuracy < 0.04342719 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 4.3 total cpu time spent up to now is 115.3 secs total energy = -797.85559173 Ry Harris-Foulkes estimate = -797.85573445 Ry estimated scf accuracy < 0.00274902 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 4.8 total cpu time spent up to now is 127.5 secs total energy = -797.85584577 Ry Harris-Foulkes estimate = -797.85583657 Ry estimated scf accuracy < 0.00006590 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 4.1 total cpu time spent up to now is 141.2 secs total energy = -797.85587271 Ry Harris-Foulkes estimate = -797.85588398 Ry estimated scf accuracy < 0.00008716 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 1.5 total cpu time spent up to now is 150.4 secs total energy = -797.85587629 Ry Harris-Foulkes estimate = -797.85587698 Ry estimated scf accuracy < 0.00000489 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 161.8 secs total energy = -797.85587707 Ry Harris-Foulkes estimate = -797.85587712 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 3.8 total cpu time spent up to now is 176.1 secs total energy = -797.85587715 Ry Harris-Foulkes estimate = -797.85587715 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.9 total cpu time spent up to now is 187.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17361 PWs) bands (ev): -69.9116 -69.9116 -69.9067 -69.9067 -39.6974 -39.6974 -39.6907 -39.6907 -38.5404 -38.5404 -38.5292 -38.5292 -38.4391 -38.4391 -38.4372 -38.4372 -15.3054 -15.3054 -15.3052 -15.3052 -15.3029 -15.3029 -15.3023 -15.3023 -13.5506 -13.5506 -13.3781 -13.3781 -12.3302 -12.3302 -12.3291 -12.3291 -12.3236 -12.3236 -12.3225 -12.3225 -12.3196 -12.3196 -12.3175 -12.3175 -2.4842 -2.4842 -2.3216 -2.3216 -2.0890 -2.0890 -1.6614 -1.6614 -1.0248 -1.0248 -0.9598 -0.9598 -0.5201 -0.5201 -0.2884 -0.2884 4.9397 4.9397 5.7936 5.7936 6.6743 6.6743 6.7680 6.7680 6.9575 6.9575 7.4578 7.4578 7.5052 7.5052 7.9762 7.9762 8.2618 8.2618 8.3108 8.3108 8.5139 8.5139 8.5315 8.5315 8.6820 8.6820 8.8062 8.8062 8.9909 8.9909 9.2395 9.2395 9.5754 9.5754 10.2098 10.2098 10.5214 10.5214 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 0.9218 0.9218 0.2437 0.2437 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 0.0000 0.1777 ( 17417 PWs) bands (ev): -69.9122 -69.9122 -69.9091 -69.9091 -39.6973 -39.6973 -39.6908 -39.6908 -38.5404 -38.5404 -38.5293 -38.5293 -38.4390 -38.4390 -38.4374 -38.4374 -15.3054 -15.3054 -15.3052 -15.3052 -15.3030 -15.3030 -15.3022 -15.3022 -13.5505 -13.5505 -13.3782 -13.3782 -12.3302 -12.3302 -12.3291 -12.3291 -12.3236 -12.3236 -12.3226 -12.3226 -12.3192 -12.3192 -12.3180 -12.3180 -2.5101 -2.5101 -2.4191 -2.4191 -1.8876 -1.8876 -1.7088 -1.7088 -1.0245 -1.0245 -0.9684 -0.9684 -0.5204 -0.5204 -0.2953 -0.2953 4.8504 4.8504 5.7374 5.7374 6.6275 6.6275 6.6670 6.6670 6.9852 6.9852 7.4370 7.4370 7.4615 7.4615 8.0622 8.0622 8.1319 8.1319 8.4973 8.4973 8.5068 8.5068 8.5606 8.5606 8.6526 8.6526 8.8066 8.8066 9.0200 9.0200 9.4877 9.4877 9.9559 9.9559 10.3975 10.3975 10.5563 10.5563 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 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 0.1667-0.0000 ( 17460 PWs) bands (ev): -69.9130 -69.9130 -69.9110 -69.9110 -39.6970 -39.6970 -39.6912 -39.6912 -38.5397 -38.5397 -38.5300 -38.5300 -38.4390 -38.4390 -38.4375 -38.4375 -15.3053 -15.3053 -15.3051 -15.3051 -15.3030 -15.3030 -15.3023 -15.3023 -13.5352 -13.5352 -13.3855 -13.3855 -12.3297 -12.3297 -12.3286 -12.3286 -12.3235 -12.3235 -12.3227 -12.3227 -12.3191 -12.3191 -12.3173 -12.3173 -2.5554 -2.5554 -2.2745 -2.2745 -2.1514 -2.1514 -1.6188 -1.6188 -0.9989 -0.9989 -0.9446 -0.9446 -0.4848 -0.4848 -0.3475 -0.3475 5.0664 5.0664 5.6867 5.6867 6.4617 6.4617 6.6653 6.6653 6.8836 6.8836 7.2551 7.2551 7.5134 7.5134 8.0638 8.0638 8.2171 8.2171 8.2614 8.2614 8.4245 8.4245 8.4762 8.4763 8.6713 8.6713 8.8800 8.8800 8.9613 8.9613 9.4407 9.4407 9.5939 9.5939 10.0636 10.0636 10.8937 10.8937 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 0.9968 0.9968 0.9236 0.9236 0.0001 0.0001 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 0.1667 0.1777 ( 17433 PWs) bands (ev): -69.9116 -69.9116 -69.9107 -69.9107 -39.6969 -39.6969 -39.6913 -39.6913 -38.5397 -38.5397 -38.5301 -38.5301 -38.4390 -38.4390 -38.4375 -38.4375 -15.3053 -15.3053 -15.3052 -15.3052 -15.3031 -15.3031 -15.3022 -15.3022 -13.5351 -13.5351 -13.3856 -13.3856 -12.3297 -12.3297 -12.3286 -12.3286 -12.3235 -12.3235 -12.3227 -12.3227 -12.3189 -12.3189 -12.3177 -12.3177 -2.6101 -2.6101 -2.3169 -2.3169 -2.0272 -2.0272 -1.6151 -1.6151 -1.0036 -1.0036 -0.9636 -0.9636 -0.4790 -0.4790 -0.3421 -0.3421 4.9412 4.9412 5.6308 5.6308 6.4283 6.4283 6.6387 6.6387 6.9337 6.9337 7.2091 7.2091 7.5138 7.5138 8.0971 8.0971 8.1704 8.1704 8.3724 8.3724 8.4196 8.4196 8.4779 8.4779 8.7674 8.7674 8.9210 8.9210 8.9664 8.9664 9.5471 9.5471 9.8832 9.8832 10.4961 10.4961 10.7830 10.7830 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 0.9999 0.9999 0.0035 0.0035 0.0001 0.0001 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 0.3333-0.0000 ( 17430 PWs) bands (ev): -69.9115 -69.9115 -69.9109 -69.9109 -39.6957 -39.6957 -39.6924 -39.6924 -38.5377 -38.5377 -38.5321 -38.5321 -38.4387 -38.4387 -38.4378 -38.4378 -15.3051 -15.3051 -15.3050 -15.3050 -15.3030 -15.3030 -15.3025 -15.3025 -13.4956 -13.4956 -13.4090 -13.4090 -12.3287 -12.3287 -12.3279 -12.3279 -12.3233 -12.3233 -12.3230 -12.3230 -12.3180 -12.3180 -12.3169 -12.3169 -2.6384 -2.6384 -2.4553 -2.4553 -1.9811 -1.9811 -1.6089 -1.6089 -0.9895 -0.9895 -0.7675 -0.7675 -0.5574 -0.5574 -0.4196 -0.4196 5.1784 5.1784 5.3653 5.3653 6.2566 6.2566 6.5332 6.5332 6.9328 6.9328 7.0635 7.0635 7.6950 7.6950 7.9749 7.9749 8.1230 8.1230 8.2341 8.2341 8.2400 8.2400 8.2737 8.2737 8.6637 8.6637 8.8708 8.8708 9.1437 9.1437 9.3910 9.3910 9.6013 9.6013 10.6893 10.6893 10.8919 10.8919 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 0.9890 0.9890 0.9832 0.9832 0.8311 0.8311 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 0.3333 0.1777 ( 17436 PWs) bands (ev): -69.9118 -69.9118 -69.9109 -69.9109 -39.6957 -39.6957 -39.6924 -39.6924 -38.5377 -38.5377 -38.5321 -38.5321 -38.4387 -38.4387 -38.4378 -38.4378 -15.3051 -15.3051 -15.3050 -15.3050 -15.3030 -15.3030 -15.3024 -15.3024 -13.4956 -13.4956 -13.4090 -13.4090 -12.3287 -12.3287 -12.3279 -12.3279 -12.3233 -12.3233 -12.3229 -12.3229 -12.3180 -12.3180 -12.3172 -12.3172 -2.6795 -2.6795 -2.4409 -2.4409 -1.9546 -1.9546 -1.5964 -1.5964 -0.9668 -0.9668 -0.8031 -0.8031 -0.5428 -0.5428 -0.4123 -0.4123 5.0364 5.0364 5.2788 5.2788 6.2804 6.2804 6.5620 6.5620 6.9430 6.9430 7.0498 7.0498 7.6991 7.6991 8.0428 8.0428 8.1184 8.1184 8.2369 8.2369 8.2428 8.2428 8.2755 8.2755 8.7638 8.7638 8.9769 8.9769 9.1023 9.1023 9.5222 9.5222 9.6535 9.6535 10.4035 10.4035 10.8565 10.8565 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 0.9866 0.9866 0.9794 0.9794 0.8114 0.8114 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 ( 17450 PWs) bands (ev): -69.9117 -69.9117 -69.9117 -69.9117 -39.6941 -39.6941 -39.6941 -39.6941 -38.5349 -38.5349 -38.5349 -38.5349 -38.4383 -38.4383 -38.4383 -38.4383 -15.3049 -15.3049 -15.3049 -15.3049 -15.3027 -15.3027 -15.3027 -15.3027 -13.4483 -13.4483 -13.4483 -13.4483 -12.3279 -12.3279 -12.3279 -12.3279 -12.3231 -12.3231 -12.3231 -12.3231 -12.3170 -12.3170 -12.3170 -12.3170 -2.6147 -2.6147 -2.6147 -2.6147 -1.7509 -1.7509 -1.7509 -1.7509 -0.8330 -0.8330 -0.8330 -0.8330 -0.5179 -0.5179 -0.5179 -0.5179 5.1421 5.1421 5.1421 5.1421 6.4466 6.4466 6.4466 6.4466 6.9938 6.9938 6.9938 6.9938 7.9299 7.9299 7.9299 7.9299 8.0241 8.0241 8.0241 8.0241 8.1649 8.1649 8.1649 8.1649 8.6705 8.6705 8.6705 8.6705 9.2217 9.2217 9.2217 9.2217 10.0753 10.0753 10.0753 10.0753 11.2525 11.2525 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 0.9999 0.9999 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 0.1777 ( 17442 PWs) bands (ev): -69.9116 -69.9116 -69.9116 -69.9116 -39.6941 -39.6941 -39.6941 -39.6941 -38.5349 -38.5349 -38.5349 -38.5349 -38.4382 -38.4382 -38.4382 -38.4382 -15.3049 -15.3049 -15.3049 -15.3049 -15.3027 -15.3027 -15.3027 -15.3027 -13.4483 -13.4483 -13.4483 -13.4483 -12.3279 -12.3279 -12.3279 -12.3279 -12.3231 -12.3231 -12.3231 -12.3231 -12.3172 -12.3172 -12.3172 -12.3172 -2.6270 -2.6270 -2.6270 -2.6270 -1.7405 -1.7405 -1.7405 -1.7405 -0.7983 -0.7983 -0.7983 -0.7983 -0.5404 -0.5404 -0.5404 -0.5404 5.0466 5.0466 5.0466 5.0466 6.4459 6.4459 6.4459 6.4459 6.9975 6.9975 6.9975 6.9975 7.9443 7.9443 7.9443 7.9443 8.0543 8.0543 8.0543 8.0543 8.1628 8.1628 8.1628 8.1628 8.8190 8.8190 8.8190 8.8190 9.1654 9.1654 9.1654 9.1654 10.0237 10.0237 10.0237 10.0237 11.2435 11.2435 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 0.9999 0.9999 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 = 0.1667 0.1667-0.0000 ( 17473 PWs) bands (ev): -69.9131 -69.9131 -69.9117 -69.9117 -39.6966 -39.6966 -39.6916 -39.6916 -38.5391 -38.5391 -38.5307 -38.5307 -38.4389 -38.4389 -38.4376 -38.4376 -15.3053 -15.3053 -15.3050 -15.3050 -15.3030 -15.3030 -15.3023 -15.3023 -13.5213 -13.5213 -13.3915 -13.3915 -12.3294 -12.3294 -12.3283 -12.3283 -12.3231 -12.3231 -12.3226 -12.3226 -12.3187 -12.3187 -12.3172 -12.3172 -2.5616 -2.5616 -2.3216 -2.3216 -2.1079 -2.1079 -1.6298 -1.6298 -1.0665 -1.0665 -0.8324 -0.8324 -0.5019 -0.5019 -0.4023 -0.4023 5.1117 5.1117 5.6476 5.6476 6.3201 6.3201 6.6191 6.6191 6.8660 6.8660 7.1033 7.1033 7.5562 7.5562 8.0543 8.0543 8.1405 8.1405 8.1928 8.1928 8.3506 8.3506 8.3935 8.3935 8.7620 8.7620 8.9417 8.9417 8.9975 8.9975 9.2026 9.2026 9.6576 9.6576 10.3082 10.3082 10.7262 10.7262 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 0.9995 0.9995 0.0169 0.0169 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1777 ( 17445 PWs) bands (ev): -69.9116 -69.9116 -69.9115 -69.9115 -39.6966 -39.6966 -39.6916 -39.6916 -38.5391 -38.5391 -38.5307 -38.5307 -38.4389 -38.4389 -38.4376 -38.4376 -15.3053 -15.3053 -15.3050 -15.3050 -15.3031 -15.3031 -15.3023 -15.3023 -13.5212 -13.5212 -13.3915 -13.3915 -12.3294 -12.3294 -12.3283 -12.3283 -12.3232 -12.3232 -12.3225 -12.3225 -12.3186 -12.3186 -12.3175 -12.3175 -2.6117 -2.6117 -2.3304 -2.3304 -2.0423 -2.0423 -1.6072 -1.6072 -1.0687 -1.0687 -0.8550 -0.8550 -0.4983 -0.4983 -0.3921 -0.3921 4.9815 4.9815 5.6152 5.6152 6.2912 6.2912 6.5820 6.5820 6.8772 6.8772 7.0906 7.0906 7.5610 7.5610 8.0857 8.0857 8.1790 8.1790 8.2370 8.2370 8.3504 8.3504 8.3969 8.3969 8.8114 8.8114 8.9335 8.9335 9.0577 9.0577 9.2648 9.2648 9.9410 9.9410 10.4647 10.4647 10.8153 10.8153 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 0.9998 0.9998 0.9865 0.9865 0.0172 0.0172 0.0006 0.0006 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 = 0.1667 0.3333-0.0000 ( 17441 PWs) bands (ev): -69.9115 -69.9115 -69.9114 -69.9114 -39.6955 -39.6955 -39.6927 -39.6927 -38.5373 -38.5373 -38.5325 -38.5325 -38.4386 -38.4386 -38.4378 -38.4378 -15.3052 -15.3052 -15.3048 -15.3048 -15.3029 -15.3029 -15.3024 -15.3024 -13.4860 -13.4860 -13.4109 -13.4109 -12.3289 -12.3289 -12.3280 -12.3280 -12.3227 -12.3227 -12.3219 -12.3219 -12.3177 -12.3177 -12.3169 -12.3169 -2.5853 -2.5853 -2.4517 -2.4517 -1.9575 -1.9575 -1.6410 -1.6410 -1.0630 -1.0630 -0.7277 -0.7277 -0.5935 -0.5935 -0.4919 -0.4919 5.1026 5.1026 5.4143 5.4143 6.2242 6.2242 6.5384 6.5384 6.8737 6.8737 6.9970 6.9970 7.6982 7.6982 7.8938 7.8938 8.0553 8.0553 8.1007 8.1007 8.2573 8.2573 8.3188 8.3188 8.6786 8.6786 8.7659 8.7659 9.1034 9.1034 9.2981 9.2981 9.8998 9.8998 10.3424 10.3424 10.7545 10.7546 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 0.9424 0.9424 0.1513 0.1513 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 = 0.1667 0.3333 0.1777 ( 17458 PWs) bands (ev): -69.9123 -69.9123 -69.9116 -69.9116 -39.6955 -39.6955 -39.6927 -39.6927 -38.5374 -38.5374 -38.5325 -38.5325 -38.4386 -38.4386 -38.4378 -38.4378 -15.3052 -15.3052 -15.3048 -15.3048 -15.3029 -15.3029 -15.3024 -15.3024 -13.4860 -13.4860 -13.4109 -13.4109 -12.3289 -12.3289 -12.3280 -12.3280 -12.3228 -12.3228 -12.3217 -12.3217 -12.3178 -12.3178 -12.3170 -12.3170 -2.6186 -2.6186 -2.4422 -2.4422 -1.9499 -1.9499 -1.6181 -1.6181 -1.0468 -1.0468 -0.7387 -0.7387 -0.5890 -0.5890 -0.4878 -0.4878 4.9756 4.9756 5.3397 5.3397 6.1941 6.1941 6.5937 6.5937 6.8724 6.8724 7.0226 7.0226 7.6977 7.6977 7.9698 7.9698 8.0544 8.0544 8.1147 8.1147 8.2548 8.2548 8.3153 8.3153 8.7453 8.7453 8.8514 8.8514 9.0766 9.0766 9.2772 9.2772 9.9345 9.9345 10.2251 10.2251 10.8183 10.8183 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 0.9518 0.9518 0.1878 0.1878 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 = 0.1667-0.5000 0.0000 ( 17428 PWs) bands (ev): -69.9111 -69.9111 -69.9111 -69.9111 -39.6941 -39.6941 -39.6941 -39.6941 -38.5349 -38.5349 -38.5349 -38.5349 -38.4382 -38.4382 -38.4382 -38.4382 -15.3052 -15.3052 -15.3047 -15.3047 -15.3028 -15.3028 -15.3026 -15.3026 -13.4454 -13.4454 -13.4435 -13.4435 -12.3286 -12.3286 -12.3281 -12.3281 -12.3225 -12.3225 -12.3215 -12.3215 -12.3171 -12.3171 -12.3168 -12.3168 -2.5750 -2.5750 -2.5517 -2.5517 -1.7821 -1.7821 -1.7347 -1.7347 -0.9413 -0.9413 -0.8148 -0.8148 -0.6558 -0.6558 -0.4961 -0.4961 5.0694 5.0694 5.2177 5.2177 6.3414 6.3414 6.4250 6.4250 6.9014 6.9014 7.0364 7.0364 7.8346 7.8346 7.8534 7.8534 7.9764 7.9764 8.0242 8.0242 8.2117 8.2117 8.2144 8.2144 8.5838 8.5838 8.6079 8.6079 9.1924 9.1924 9.4148 9.4148 9.9562 9.9562 10.0105 10.0105 11.1202 11.1289 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 0.9979 0.9979 0.9974 0.9974 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 = 0.1667-0.5000 0.1777 ( 17460 PWs) bands (ev): -69.9120 -69.9120 -69.9120 -69.9120 -39.6941 -39.6941 -39.6941 -39.6941 -38.5350 -38.5350 -38.5350 -38.5350 -38.4382 -38.4382 -38.4382 -38.4382 -15.3052 -15.3052 -15.3047 -15.3047 -15.3028 -15.3028 -15.3026 -15.3026 -13.4454 -13.4454 -13.4435 -13.4435 -12.3287 -12.3287 -12.3279 -12.3279 -12.3227 -12.3227 -12.3212 -12.3212 -12.3175 -12.3175 -12.3166 -12.3166 -2.5844 -2.5844 -2.5616 -2.5616 -1.7796 -1.7796 -1.7292 -1.7292 -0.9115 -0.9115 -0.7964 -0.7964 -0.6580 -0.6580 -0.5080 -0.5080 4.9390 4.9390 5.1215 5.1215 6.2878 6.2878 6.5524 6.5524 6.9941 6.9941 6.9962 6.9962 7.8529 7.8529 7.8555 7.8555 8.0021 8.0021 8.0371 8.0371 8.2119 8.2119 8.2137 8.2137 8.6836 8.6836 8.7292 8.7292 9.1253 9.1253 9.2928 9.2928 9.9844 9.9844 10.0162 10.0162 10.9122 10.9134 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 0.9978 0.9978 0.9975 0.9975 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 = 0.3333 0.3333-0.0000 ( 17476 PWs) bands (ev): -69.9129 -69.9129 -69.9118 -69.9118 -39.6949 -39.6949 -39.6933 -39.6933 -38.5364 -38.5364 -38.5336 -38.5336 -38.4384 -38.4384 -38.4380 -38.4380 -15.3053 -15.3053 -15.3048 -15.3048 -15.3028 -15.3028 -15.3024 -15.3024 -13.4625 -13.4625 -13.4189 -13.4189 -12.3293 -12.3293 -12.3283 -12.3283 -12.3208 -12.3208 -12.3202 -12.3202 -12.3174 -12.3174 -12.3168 -12.3168 -2.4893 -2.4893 -2.4627 -2.4627 -1.8828 -1.8828 -1.6722 -1.6722 -1.1046 -1.1046 -0.8242 -0.8242 -0.6779 -0.6779 -0.5774 -0.5774 4.9973 4.9973 5.2968 5.2968 6.1668 6.1668 6.4900 6.4900 6.8717 6.8717 7.0393 7.0393 7.7468 7.7468 7.7955 7.7955 7.9194 7.9194 7.9371 7.9371 8.2323 8.2323 8.3594 8.3594 8.5669 8.5669 8.7093 8.7093 8.9814 8.9814 9.1941 9.1941 10.1013 10.1013 10.3760 10.3760 10.5557 10.5557 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 0.9904 0.9904 0.0090 0.0090 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 = 0.3333 0.3333 0.1777 ( 17456 PWs) bands (ev): -69.9125 -69.9125 -69.9114 -69.9114 -39.6950 -39.6950 -39.6933 -39.6933 -38.5364 -38.5364 -38.5336 -38.5336 -38.4384 -38.4384 -38.4379 -38.4379 -15.3053 -15.3053 -15.3048 -15.3048 -15.3028 -15.3028 -15.3024 -15.3024 -13.4624 -13.4624 -13.4189 -13.4189 -12.3293 -12.3293 -12.3282 -12.3282 -12.3212 -12.3212 -12.3202 -12.3202 -12.3174 -12.3174 -12.3167 -12.3167 -2.5050 -2.5050 -2.4604 -2.4604 -1.9052 -1.9052 -1.6447 -1.6447 -1.0839 -1.0839 -0.8263 -0.8263 -0.6666 -0.6666 -0.5791 -0.5791 4.8779 4.8779 5.2753 5.2753 6.0948 6.0948 6.6027 6.6027 6.8669 6.8669 7.0270 7.0270 7.7262 7.7262 7.8770 7.8770 7.9323 7.9323 7.9557 7.9557 8.2289 8.2289 8.3712 8.3712 8.5593 8.5593 8.7141 8.7141 8.9687 8.9687 9.1338 9.1338 10.1564 10.1564 10.3884 10.3884 10.7990 10.7990 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 0.9925 0.9925 0.0038 0.0038 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 = 0.3333-0.5000 0.0000 ( 17486 PWs) bands (ev): -69.9127 -69.9127 -69.9127 -69.9127 -39.6942 -39.6942 -39.6941 -39.6941 -38.5351 -38.5351 -38.5350 -38.5350 -38.4382 -38.4382 -38.4382 -38.4382 -15.3052 -15.3052 -15.3048 -15.3048 -15.3027 -15.3027 -15.3024 -15.3024 -13.4378 -13.4378 -13.4358 -13.4358 -12.3294 -12.3294 -12.3285 -12.3285 -12.3199 -12.3199 -12.3195 -12.3195 -12.3170 -12.3170 -12.3169 -12.3169 -2.4826 -2.4826 -2.4495 -2.4495 -1.7788 -1.7788 -1.7081 -1.7081 -1.0570 -1.0570 -0.9757 -0.9757 -0.7266 -0.7266 -0.5997 -0.5997 4.9731 4.9731 5.1417 5.1417 6.2309 6.2309 6.3817 6.3817 6.9508 6.9508 7.0619 7.0619 7.7979 7.7979 7.8066 7.8066 7.8631 7.8631 7.8657 7.8657 8.2611 8.2611 8.2964 8.2964 8.4859 8.4859 8.4966 8.4966 9.0414 9.0414 9.1058 9.1058 10.3827 10.3828 10.3974 10.3974 10.8210 10.8216 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 0.9252 0.9252 0.4814 0.4814 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 = 0.3333-0.5000 0.1777 ( 17474 PWs) bands (ev): -69.9124 -69.9124 -69.9124 -69.9124 -39.6941 -39.6941 -39.6941 -39.6941 -38.5351 -38.5351 -38.5351 -38.5351 -38.4381 -38.4381 -38.4381 -38.4381 -15.3053 -15.3053 -15.3048 -15.3048 -15.3026 -15.3026 -15.3024 -15.3024 -13.4377 -13.4377 -13.4358 -13.4358 -12.3294 -12.3294 -12.3284 -12.3284 -12.3205 -12.3205 -12.3195 -12.3195 -12.3171 -12.3171 -12.3164 -12.3164 -2.4868 -2.4868 -2.4537 -2.4537 -1.7875 -1.7875 -1.7122 -1.7122 -1.0344 -1.0344 -0.9776 -0.9776 -0.7054 -0.7054 -0.6001 -0.6001 4.8849 4.8849 5.0949 5.0949 6.1668 6.1668 6.5042 6.5042 6.9764 6.9764 7.0103 7.0103 7.7877 7.7877 7.7928 7.7928 7.8965 7.8965 7.9013 7.9013 8.2563 8.2563 8.2890 8.2890 8.5135 8.5135 8.5224 8.5224 9.0109 9.0109 9.0644 9.0644 10.3711 10.3711 10.3935 10.3935 11.0393 11.0393 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 0.9464 0.9464 0.6149 0.6149 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 ( 17556 PWs) bands (ev): -69.9146 -69.9146 -69.9146 -69.9146 -39.6942 -39.6942 -39.6942 -39.6942 -38.5351 -38.5351 -38.5351 -38.5351 -38.4382 -38.4382 -38.4382 -38.4382 -15.3050 -15.3050 -15.3050 -15.3050 -15.3025 -15.3025 -15.3025 -15.3025 -13.4330 -13.4330 -13.4330 -13.4330 -12.3292 -12.3292 -12.3292 -12.3292 -12.3183 -12.3183 -12.3183 -12.3183 -12.3172 -12.3172 -12.3172 -12.3172 -2.4267 -2.4267 -2.4267 -2.4267 -1.6982 -1.6982 -1.6982 -1.6982 -1.1188 -1.1188 -1.1188 -1.1188 -0.6999 -0.6999 -0.6999 -0.6999 4.9782 4.9782 4.9782 4.9782 6.2938 6.2938 6.2938 6.2938 7.0455 7.0455 7.0455 7.0455 7.7827 7.7827 7.7827 7.7827 7.8665 7.8665 7.8665 7.8665 8.2818 8.2818 8.2818 8.2818 8.3913 8.3913 8.3913 8.3913 8.9692 8.9692 8.9692 8.9692 10.6183 10.6183 10.6201 10.6201 10.6685 10.6685 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 0.7303 0.7303 0.7303 0.7303 0.0009 0.0009 0.0009 0.0009 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 0.1777 ( 17484 PWs) bands (ev): -69.9127 -69.9127 -69.9127 -69.9127 -39.6942 -39.6942 -39.6942 -39.6942 -38.5351 -38.5351 -38.5351 -38.5351 -38.4381 -38.4381 -38.4381 -38.4381 -15.3051 -15.3051 -15.3051 -15.3051 -15.3024 -15.3024 -15.3024 -15.3024 -13.4329 -13.4329 -13.4329 -13.4329 -12.3291 -12.3291 -12.3291 -12.3291 -12.3192 -12.3192 -12.3192 -12.3192 -12.3165 -12.3165 -12.3165 -12.3165 -2.4287 -2.4287 -2.4287 -2.4287 -1.7078 -1.7078 -1.7078 -1.7078 -1.1089 -1.1089 -1.1089 -1.1089 -0.6901 -0.6901 -0.6901 -0.6901 4.9640 4.9640 4.9640 4.9640 6.2812 6.2812 6.2812 6.2812 6.9844 6.9844 6.9844 6.9844 7.7890 7.7890 7.7890 7.7890 7.8493 7.8493 7.8493 7.8493 8.2782 8.2782 8.2782 8.2782 8.3986 8.3986 8.3986 8.3986 8.9708 8.9708 8.9708 8.9708 10.6673 10.6673 10.6673 10.6673 11.2895 11.2895 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 0.7791 0.7791 0.7791 0.7791 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2954 ev ! total energy = -797.85587715 Ry Harris-Foulkes estimate = -797.85587715 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -606.52448216 Ry hartree contribution = 330.53524312 Ry xc contribution = -122.18377498 Ry ewald contribution = -399.68206580 Ry smearing contrib. (-TS) = -0.00079733 Ry convergence has been achieved in 14 iterations Writing output data file CsMnBi.save init_run : 4.30s CPU 4.49s WALL ( 1 calls) electrons : 179.38s CPU 180.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.80s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 153.28s CPU 154.52s WALL ( 15 calls) sum_band : 22.11s CPU 22.32s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.02s CPU 0.03s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 3.78s CPU 3.82s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.45s WALL ( 620 calls) cegterg : 145.37s CPU 146.38s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.81s WALL ( 300 calls) addusdens : 0.73s CPU 0.74s WALL ( 15 calls) Called by *egterg: h_psi : 98.91s CPU 99.91s WALL ( 1274 calls) s_psi : 3.18s CPU 3.14s WALL ( 1274 calls) g_psi : 0.13s CPU 0.13s WALL ( 954 calls) cdiaghg : 29.73s CPU 29.78s WALL ( 1234 calls) cegterg:over : 5.90s CPU 5.89s WALL ( 954 calls) cegterg:upda : 4.20s CPU 4.23s WALL ( 954 calls) cegterg:last : 1.97s CPU 1.97s WALL ( 300 calls) cdiaghg:chol : 1.17s CPU 1.24s WALL ( 1234 calls) cdiaghg:inve : 0.86s CPU 0.86s WALL ( 1234 calls) cdiaghg:para : 2.03s CPU 1.91s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 86.42s CPU 87.42s WALL ( 1274 calls) h_psi:vnl : 12.21s CPU 12.27s WALL ( 1274 calls) add_vuspsi : 6.78s CPU 6.75s WALL ( 1274 calls) General routines calbec : 7.58s CPU 7.65s WALL ( 1574 calls) fft : 0.45s CPU 0.45s WALL ( 459 calls) ffts : 0.08s CPU 0.07s WALL ( 120 calls) fftw : 100.34s CPU 101.67s WALL ( 339032 calls) interpolate : 0.21s CPU 0.20s WALL ( 120 calls) Parallel routines fft_scatter : 66.34s CPU 67.33s WALL ( 339611 calls) PWSCF : 3m12.18s CPU 3m17.58s WALL This run was terminated on: 0: 4: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=